iterations/neb0_image02_iter126_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 02:21:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.241 0.481- 5 1.64 6 1.64
2 0.538 0.478 0.374- 6 1.64 8 1.65
3 0.328 0.372 0.670- 5 1.64 7 1.64
4 0.275 0.630 0.600- 18 0.97 7 1.65
5 0.330 0.242 0.570- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.335 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.718- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.536 0.642 0.374- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.328 0.119 0.653- 5 1.49
10 0.212 0.248 0.478- 5 1.49
11 0.660 0.261 0.321- 6 1.49
12 0.684 0.360 0.547- 6 1.49
13 0.116 0.495 0.739- 7 1.48
14 0.333 0.556 0.842- 7 1.49
15 0.398 0.691 0.346- 8 1.49
16 0.629 0.692 0.269- 8 1.49
17 0.581 0.694 0.508- 8 1.50
18 0.340 0.701 0.610- 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)
0.467718470 0.240681190 0.481349050
0.537602720 0.477632830 0.373990070
0.327755450 0.371771190 0.670327010
0.275322720 0.629935880 0.599972330
0.329613340 0.242253410 0.569944360
0.593005220 0.334508500 0.431376040
0.261721180 0.514669960 0.717861660
0.535942940 0.642175200 0.374284420
0.327550720 0.118922680 0.652726320
0.212379940 0.247599970 0.478217530
0.660215650 0.261290150 0.321026420
0.683905780 0.359871520 0.546759550
0.116152940 0.495353270 0.738641280
0.333263520 0.556396090 0.841706200
0.398153810 0.691411880 0.345971180
0.629328950 0.692421260 0.269474790
0.580566100 0.694139790 0.507826610
0.339886650 0.701483200 0.609603200
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)
0.46771847 0.24068119 0.48134905
0.53760272 0.47763283 0.37399007
0.32775545 0.37177119 0.67032701
0.27532272 0.62993588 0.59997233
0.32961334 0.24225341 0.56994436
0.59300522 0.33450850 0.43137604
0.26172118 0.51466996 0.71786166
0.53594294 0.64217520 0.37428442
0.32755072 0.11892268 0.65272632
0.21237994 0.24759997 0.47821753
0.66021565 0.26129015 0.32102642
0.68390578 0.35987152 0.54675955
0.11615294 0.49535327 0.73864128
0.33326352 0.55639609 0.84170620
0.39815381 0.69141188 0.34597118
0.62932895 0.69242126 0.26947479
0.58056610 0.69413979 0.50782661
0.33988665 0.70148320 0.60960320
position of ions in cartesian coordinates (Angst):
4.67718470 2.40681190 4.81349050
5.37602720 4.77632830 3.73990070
3.27755450 3.71771190 6.70327010
2.75322720 6.29935880 5.99972330
3.29613340 2.42253410 5.69944360
5.93005220 3.34508500 4.31376040
2.61721180 5.14669960 7.17861660
5.35942940 6.42175200 3.74284420
3.27550720 1.18922680 6.52726320
2.12379940 2.47599970 4.78217530
6.60215650 2.61290150 3.21026420
6.83905780 3.59871520 5.46759550
1.16152940 4.95353270 7.38641280
3.33263520 5.56396090 8.41706200
3.98153810 6.91411880 3.45971180
6.29328950 6.92421260 2.69474790
5.80566100 6.94139790 5.07826610
3.39886650 7.01483200 6.09603200
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
Maximum index for augmentation-charges 4067 (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) : 0.3647344E+03 (-0.1432929E+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 = 893.55710543
-Hartree energ DENC = -2687.71897471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89088264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00154828
eigenvalues EBANDS = -273.72097441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.73440522 eV
energy without entropy = 364.73285693 energy(sigma->0) = 364.73388912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3607783E+03 (-0.3462903E+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 = 893.55710543
-Hartree energ DENC = -2687.71897471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89088264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00302744
eigenvalues EBANDS = -634.50072881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.95612998 eV
energy without entropy = 3.95310254 energy(sigma->0) = 3.95512083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9954726E+02 (-0.9921443E+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 = 893.55710543
-Hartree energ DENC = -2687.71897471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89088264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01931461
eigenvalues EBANDS = -734.06427160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59112564 eV
energy without entropy = -95.61044025 energy(sigma->0) = -95.59756384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4619479E+01 (-0.4608352E+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 = 893.55710543
-Hartree energ DENC = -2687.71897471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89088264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02613423
eigenvalues EBANDS = -738.69057017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21060459 eV
energy without entropy = -100.23673882 energy(sigma->0) = -100.21931600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8906494E-01 (-0.8902479E-01)
number of electron 50.0000157 magnetization
augmentation part 2.6737332 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2687.71897471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89088264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02567243
eigenvalues EBANDS = -738.77917331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29966953 eV
energy without entropy = -100.32534196 energy(sigma->0) = -100.30822701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8624626E+01 (-0.3093332E+01)
number of electron 50.0000137 magnetization
augmentation part 2.1125460 magnetization
Broyden mixing:
rms(total) = 0.11710E+01 rms(broyden)= 0.11706E+01
rms(prec ) = 0.13046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2790.83450509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64524579
PAW double counting = 3107.32991013 -3045.74696849
entropy T*S EENTRO = 0.02120806
eigenvalues EBANDS = -632.28219046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67504344 eV
energy without entropy = -91.69625150 energy(sigma->0) = -91.68211279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8191987E+00 (-0.1845329E+00)
number of electron 50.0000135 magnetization
augmentation part 2.0241317 magnetization
Broyden mixing:
rms(total) = 0.48337E+00 rms(broyden)= 0.48331E+00
rms(prec ) = 0.59047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.1431 1.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2817.23201349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74075071
PAW double counting = 4740.82654759 -4679.35990514
entropy T*S EENTRO = 0.01971758
eigenvalues EBANDS = -607.04319864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85584477 eV
energy without entropy = -90.87556235 energy(sigma->0) = -90.86241730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3838477E+00 (-0.5562758E-01)
number of electron 50.0000136 magnetization
augmentation part 2.0474705 magnetization
Broyden mixing:
rms(total) = 0.16934E+00 rms(broyden)= 0.16933E+00
rms(prec ) = 0.23125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2062 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2832.20483869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96892379
PAW double counting = 5446.95482272 -5385.49030431
entropy T*S EENTRO = 0.01864006
eigenvalues EBANDS = -592.91149723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47199703 eV
energy without entropy = -90.49063709 energy(sigma->0) = -90.47821038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8919896E-01 (-0.1396971E-01)
number of electron 50.0000135 magnetization
augmentation part 2.0509129 magnetization
Broyden mixing:
rms(total) = 0.43279E-01 rms(broyden)= 0.43256E-01
rms(prec ) = 0.86724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
2.3688 1.1079 1.1079 1.4784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2848.47795548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01130501
PAW double counting = 5760.06757922 -5698.65973910
entropy T*S EENTRO = 0.01834842
eigenvalues EBANDS = -577.53459275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38279806 eV
energy without entropy = -90.40114648 energy(sigma->0) = -90.38891420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6097373E-02 (-0.4794104E-02)
number of electron 50.0000135 magnetization
augmentation part 2.0399201 magnetization
Broyden mixing:
rms(total) = 0.32357E-01 rms(broyden)= 0.32344E-01
rms(prec ) = 0.54986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
2.2676 2.2676 0.9034 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2857.40075887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38198220
PAW double counting = 5794.36403685 -5732.97031600
entropy T*S EENTRO = 0.01798230
eigenvalues EBANDS = -568.96188380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37670069 eV
energy without entropy = -90.39468299 energy(sigma->0) = -90.38269479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3530199E-02 (-0.7096129E-03)
number of electron 50.0000135 magnetization
augmentation part 2.0417500 magnetization
Broyden mixing:
rms(total) = 0.15324E-01 rms(broyden)= 0.15323E-01
rms(prec ) = 0.34020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
2.6874 1.9434 1.0873 1.0873 1.2304 1.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2858.47688939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33782208
PAW double counting = 5743.89039021 -5682.46491351
entropy T*S EENTRO = 0.01790600
eigenvalues EBANDS = -567.87680290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38023089 eV
energy without entropy = -90.39813688 energy(sigma->0) = -90.38619955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3381703E-02 (-0.7811549E-03)
number of electron 50.0000135 magnetization
augmentation part 2.0465598 magnetization
Broyden mixing:
rms(total) = 0.13426E-01 rms(broyden)= 0.13415E-01
rms(prec ) = 0.23954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
2.6395 2.6395 0.9592 1.1366 1.1366 1.0872 1.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2860.87621314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40406738
PAW double counting = 5740.16217985 -5678.72199605
entropy T*S EENTRO = 0.01786805
eigenvalues EBANDS = -565.56177530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38361259 eV
energy without entropy = -90.40148064 energy(sigma->0) = -90.38956861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2773455E-02 (-0.1662440E-03)
number of electron 50.0000135 magnetization
augmentation part 2.0454342 magnetization
Broyden mixing:
rms(total) = 0.81173E-02 rms(broyden)= 0.81161E-02
rms(prec ) = 0.15295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
3.3680 2.5483 2.1014 0.9325 1.0880 1.0880 1.0721 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2861.75899484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38670797
PAW double counting = 5719.08970081 -5657.64605890
entropy T*S EENTRO = 0.01779022
eigenvalues EBANDS = -564.66778793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38638605 eV
energy without entropy = -90.40417626 energy(sigma->0) = -90.39231612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3005241E-02 (-0.1336596E-03)
number of electron 50.0000135 magnetization
augmentation part 2.0440350 magnetization
Broyden mixing:
rms(total) = 0.58293E-02 rms(broyden)= 0.58265E-02
rms(prec ) = 0.93634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
4.3747 2.4183 2.4183 1.1361 1.1361 1.0496 0.8918 0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2863.26368215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42569933
PAW double counting = 5731.34225108 -5669.89938668
entropy T*S EENTRO = 0.01769937
eigenvalues EBANDS = -563.20422886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38939129 eV
energy without entropy = -90.40709066 energy(sigma->0) = -90.39529108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2284226E-02 (-0.3984292E-04)
number of electron 50.0000135 magnetization
augmentation part 2.0430102 magnetization
Broyden mixing:
rms(total) = 0.43788E-02 rms(broyden)= 0.43775E-02
rms(prec ) = 0.65467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7811
5.2204 2.6746 2.3029 1.4988 1.0554 1.0554 1.0805 1.0805 0.9214 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2863.81272989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44018259
PAW double counting = 5736.58051855 -5675.14088526
entropy T*S EENTRO = 0.01770090
eigenvalues EBANDS = -562.66871903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39167551 eV
energy without entropy = -90.40937642 energy(sigma->0) = -90.39757581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1450597E-02 (-0.6351304E-04)
number of electron 50.0000135 magnetization
augmentation part 2.0448046 magnetization
Broyden mixing:
rms(total) = 0.30972E-02 rms(broyden)= 0.30934E-02
rms(prec ) = 0.44197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8812
5.8981 2.9830 2.6529 1.8138 1.0247 1.0247 1.1485 1.1485 1.1937 0.9308
0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2863.72893759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42416511
PAW double counting = 5730.54611683 -5669.10214905
entropy T*S EENTRO = 0.01770097
eigenvalues EBANDS = -562.74227900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39312611 eV
energy without entropy = -90.41082708 energy(sigma->0) = -90.39902643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8597996E-03 (-0.1406644E-04)
number of electron 50.0000135 magnetization
augmentation part 2.0449178 magnetization
Broyden mixing:
rms(total) = 0.21674E-02 rms(broyden)= 0.21671E-02
rms(prec ) = 0.27635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8760
6.5040 3.1191 2.5004 2.1346 1.0283 1.0283 1.1303 1.1303 1.1271 0.9035
0.9531 0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2863.80108905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42422316
PAW double counting = 5732.81275808 -5671.36891611
entropy T*S EENTRO = 0.01768151
eigenvalues EBANDS = -562.67090013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39398591 eV
energy without entropy = -90.41166742 energy(sigma->0) = -90.39987975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1859315E-03 (-0.5930290E-05)
number of electron 50.0000135 magnetization
augmentation part 2.0446440 magnetization
Broyden mixing:
rms(total) = 0.97890E-03 rms(broyden)= 0.97801E-03
rms(prec ) = 0.13276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
6.7223 3.3016 2.3869 2.3869 1.4708 1.0432 1.0432 1.1548 1.1548 1.0692
1.0692 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2863.76948710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42220332
PAW double counting = 5732.84782472 -5671.40401470
entropy T*S EENTRO = 0.01767952
eigenvalues EBANDS = -562.70063423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39417184 eV
energy without entropy = -90.41185136 energy(sigma->0) = -90.40006502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1684812E-03 (-0.2484505E-05)
number of electron 50.0000135 magnetization
augmentation part 2.0443776 magnetization
Broyden mixing:
rms(total) = 0.28018E-03 rms(broyden)= 0.27932E-03
rms(prec ) = 0.48861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9478
7.3759 4.0585 2.6516 2.3381 1.7364 1.0276 1.0276 1.1176 1.1176 1.0593
1.0593 0.9542 0.8731 0.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2863.77593427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42304495
PAW double counting = 5734.11238200 -5672.66890586
entropy T*S EENTRO = 0.01766944
eigenvalues EBANDS = -562.69485322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39434032 eV
energy without entropy = -90.41200977 energy(sigma->0) = -90.40023014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5549295E-04 (-0.6495260E-06)
number of electron 50.0000135 magnetization
augmentation part 2.0442990 magnetization
Broyden mixing:
rms(total) = 0.44116E-03 rms(broyden)= 0.44107E-03
rms(prec ) = 0.55898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9277
7.4948 4.1388 2.6259 2.1497 1.9581 1.0903 1.0903 1.1138 1.1138 1.1704
1.1704 1.0073 0.9123 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2863.77593184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42322197
PAW double counting = 5734.46649180 -5673.02313217
entropy T*S EENTRO = 0.01766955
eigenvalues EBANDS = -562.69497174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39439582 eV
energy without entropy = -90.41206537 energy(sigma->0) = -90.40028567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3063118E-04 (-0.4751424E-06)
number of electron 50.0000135 magnetization
augmentation part 2.0442446 magnetization
Broyden mixing:
rms(total) = 0.47674E-03 rms(broyden)= 0.47666E-03
rms(prec ) = 0.60390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9746
7.7264 4.4005 2.6101 2.4362 2.4362 1.7389 1.0375 1.0375 1.1405 1.1405
1.0604 1.0604 0.9942 0.9942 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2863.77827558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42357571
PAW double counting = 5733.98406075 -5672.54094345
entropy T*S EENTRO = 0.01767638
eigenvalues EBANDS = -562.69277687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39442645 eV
energy without entropy = -90.41210283 energy(sigma->0) = -90.40031857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.2087023E-04 (-0.4928857E-06)
number of electron 50.0000135 magnetization
augmentation part 2.0443197 magnetization
Broyden mixing:
rms(total) = 0.31841E-03 rms(broyden)= 0.31832E-03
rms(prec ) = 0.39854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9516
7.7535 4.6666 2.8027 2.8027 2.1424 1.7909 1.0922 1.0922 1.0682 1.0682
1.1141 1.1141 1.0128 1.0128 0.9191 0.8620 0.8620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2863.75967686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42261168
PAW double counting = 5733.17571212 -5671.73240762
entropy T*S EENTRO = 0.01767665
eigenvalues EBANDS = -562.71061991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39444732 eV
energy without entropy = -90.41212397 energy(sigma->0) = -90.40033953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1946584E-05 (-0.3061481E-06)
number of electron 50.0000135 magnetization
augmentation part 2.0443197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.55710543
-Hartree energ DENC = -2863.75438138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42229859
PAW double counting = 5733.10532827 -5671.66190804
entropy T*S EENTRO = 0.01767285
eigenvalues EBANDS = -562.71571618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39444927 eV
energy without entropy = -90.41212211 energy(sigma->0) = -90.40034021
--------------------------------------------------------------------------------------------------------
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 -79.6500 2 -79.6617 3 -79.6622 4 -79.6587 5 -93.0947
6 -93.0846 7 -93.0051 8 -92.7602 9 -39.6631 10 -39.6287
11 -39.6380 12 -39.6180 13 -39.5819 14 -39.6753 15 -39.6718
16 -39.6644 17 -39.7581 18 -44.0238
E-fermi : -5.7597 XC(G=0): -2.6534 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2240 2.00000
2 -24.0067 2.00000
3 -23.6584 2.00000
4 -23.3291 2.00000
5 -14.0667 2.00000
6 -13.4231 2.00000
7 -12.5985 2.00000
8 -11.5671 2.00000
9 -10.5195 2.00000
10 -9.8188 2.00000
11 -9.4349 2.00000
12 -9.3423 2.00000
13 -8.9615 2.00000
14 -8.5927 2.00000
15 -8.4858 2.00000
16 -8.1880 2.00000
17 -7.8615 2.00000
18 -7.6070 2.00000
19 -7.1024 2.00000
20 -6.8909 2.00000
21 -6.7671 2.00000
22 -6.4699 2.00001
23 -6.3697 2.00014
24 -6.1417 2.02118
25 -5.9191 1.97840
26 -0.0073 0.00000
27 0.0741 0.00000
28 0.5751 0.00000
29 0.6278 0.00000
30 0.7134 0.00000
31 1.1703 0.00000
32 1.3772 0.00000
33 1.5267 0.00000
34 1.5826 0.00000
35 1.7659 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2245 2.00000
2 -24.0072 2.00000
3 -23.6588 2.00000
4 -23.3297 2.00000
5 -14.0669 2.00000
6 -13.4234 2.00000
7 -12.5990 2.00000
8 -11.5676 2.00000
9 -10.5190 2.00000
10 -9.8190 2.00000
11 -9.4370 2.00000
12 -9.3429 2.00000
13 -8.9614 2.00000
14 -8.5933 2.00000
15 -8.4854 2.00000
16 -8.1879 2.00000
17 -7.8624 2.00000
18 -7.6075 2.00000
19 -7.1051 2.00000
20 -6.8922 2.00000
21 -6.7682 2.00000
22 -6.4709 2.00001
23 -6.3716 2.00013
24 -6.1364 2.02289
25 -5.9242 1.99102
26 0.0758 0.00000
27 0.1286 0.00000
28 0.5354 0.00000
29 0.6799 0.00000
30 0.7601 0.00000
31 0.9293 0.00000
32 1.3088 0.00000
33 1.4411 0.00000
34 1.6530 0.00000
35 1.7395 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2245 2.00000
2 -24.0072 2.00000
3 -23.6588 2.00000
4 -23.3297 2.00000
5 -14.0663 2.00000
6 -13.4231 2.00000
7 -12.6007 2.00000
8 -11.5679 2.00000
9 -10.5163 2.00000
10 -9.8186 2.00000
11 -9.4348 2.00000
12 -9.3468 2.00000
13 -8.9612 2.00000
14 -8.5926 2.00000
15 -8.4892 2.00000
16 -8.1898 2.00000
17 -7.8638 2.00000
18 -7.6063 2.00000
19 -7.1027 2.00000
20 -6.8903 2.00000
21 -6.7646 2.00000
22 -6.4760 2.00001
23 -6.3684 2.00015
24 -6.1420 2.02107
25 -5.9138 1.96408
26 -0.0025 0.00000
27 0.1057 0.00000
28 0.5110 0.00000
29 0.6428 0.00000
30 0.9558 0.00000
31 1.0101 0.00000
32 1.0935 0.00000
33 1.5272 0.00000
34 1.5884 0.00000
35 1.6813 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2246 2.00000
2 -24.0072 2.00000
3 -23.6587 2.00000
4 -23.3296 2.00000
5 -14.0670 2.00000
6 -13.4232 2.00000
7 -12.5990 2.00000
8 -11.5678 2.00000
9 -10.5193 2.00000
10 -9.8195 2.00000
11 -9.4364 2.00000
12 -9.3424 2.00000
13 -8.9615 2.00000
14 -8.5926 2.00000
15 -8.4861 2.00000
16 -8.1885 2.00000
17 -7.8625 2.00000
18 -7.6080 2.00000
19 -7.1048 2.00000
20 -6.8888 2.00000
21 -6.7680 2.00000
22 -6.4712 2.00001
23 -6.3710 2.00014
24 -6.1422 2.02100
25 -5.9204 1.98180
26 0.0793 0.00000
27 0.1234 0.00000
28 0.5065 0.00000
29 0.6756 0.00000
30 0.7196 0.00000
31 1.0541 0.00000
32 1.2327 0.00000
33 1.4772 0.00000
34 1.6278 0.00000
35 1.6690 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2244 2.00000
2 -24.0072 2.00000
3 -23.6589 2.00000
4 -23.3295 2.00000
5 -14.0663 2.00000
6 -13.4231 2.00000
7 -12.6008 2.00000
8 -11.5677 2.00000
9 -10.5155 2.00000
10 -9.8184 2.00000
11 -9.4365 2.00000
12 -9.3469 2.00000
13 -8.9606 2.00000
14 -8.5925 2.00000
15 -8.4885 2.00000
16 -8.1891 2.00000
17 -7.8642 2.00000
18 -7.6059 2.00000
19 -7.1043 2.00000
20 -6.8911 2.00000
21 -6.7647 2.00000
22 -6.4764 2.00000
23 -6.3697 2.00014
24 -6.1358 2.02308
25 -5.9182 1.97615
26 0.0494 0.00000
27 0.1534 0.00000
28 0.5777 0.00000
29 0.6767 0.00000
30 0.8283 0.00000
31 1.0435 0.00000
32 1.1781 0.00000
33 1.3277 0.00000
34 1.5224 0.00000
35 1.6144 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2244 2.00000
2 -24.0072 2.00000
3 -23.6587 2.00000
4 -23.3297 2.00000
5 -14.0664 2.00000
6 -13.4229 2.00000
7 -12.6009 2.00000
8 -11.5681 2.00000
9 -10.5158 2.00000
10 -9.8191 2.00000
11 -9.4357 2.00000
12 -9.3465 2.00000
13 -8.9605 2.00000
14 -8.5919 2.00000
15 -8.4892 2.00000
16 -8.1897 2.00000
17 -7.8641 2.00000
18 -7.6063 2.00000
19 -7.1041 2.00000
20 -6.8878 2.00000
21 -6.7644 2.00000
22 -6.4768 2.00000
23 -6.3692 2.00014
24 -6.1419 2.02111
25 -5.9140 1.96459
26 0.0622 0.00000
27 0.1454 0.00000
28 0.5064 0.00000
29 0.6906 0.00000
30 0.8203 0.00000
31 1.0380 0.00000
32 1.1826 0.00000
33 1.3661 0.00000
34 1.5238 0.00000
35 1.6857 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2245 2.00000
2 -24.0071 2.00000
3 -23.6587 2.00000
4 -23.3297 2.00000
5 -14.0669 2.00000
6 -13.4233 2.00000
7 -12.5991 2.00000
8 -11.5677 2.00000
9 -10.5185 2.00000
10 -9.8193 2.00000
11 -9.4378 2.00000
12 -9.3425 2.00000
13 -8.9608 2.00000
14 -8.5925 2.00000
15 -8.4853 2.00000
16 -8.1880 2.00000
17 -7.8630 2.00000
18 -7.6078 2.00000
19 -7.1068 2.00000
20 -6.8895 2.00000
21 -6.7681 2.00000
22 -6.4718 2.00001
23 -6.3722 2.00013
24 -6.1361 2.02298
25 -5.9244 1.99148
26 0.0919 0.00000
27 0.2078 0.00000
28 0.5919 0.00000
29 0.6573 0.00000
30 0.8220 0.00000
31 0.9711 0.00000
32 1.2297 0.00000
33 1.3260 0.00000
34 1.4685 0.00000
35 1.6481 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2242 2.00000
2 -24.0067 2.00000
3 -23.6583 2.00000
4 -23.3293 2.00000
5 -14.0662 2.00000
6 -13.4228 2.00000
7 -12.6007 2.00000
8 -11.5675 2.00000
9 -10.5147 2.00000
10 -9.8186 2.00000
11 -9.4369 2.00000
12 -9.3463 2.00000
13 -8.9596 2.00000
14 -8.5914 2.00000
15 -8.4880 2.00000
16 -8.1888 2.00000
17 -7.8643 2.00000
18 -7.6055 2.00000
19 -7.1055 2.00000
20 -6.8881 2.00000
21 -6.7639 2.00000
22 -6.4770 2.00000
23 -6.3697 2.00014
24 -6.1352 2.02330
25 -5.9177 1.97471
26 0.1034 0.00000
27 0.1868 0.00000
28 0.5741 0.00000
29 0.6288 0.00000
30 0.9288 0.00000
31 1.1159 0.00000
32 1.1678 0.00000
33 1.3227 0.00000
34 1.4790 0.00000
35 1.6206 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
13.673 -16.753 -0.045 -0.019 0.007 0.057 0.024 -0.008
-16.753 20.556 0.057 0.024 -0.008 -0.072 -0.030 0.011
-0.045 0.057 -10.244 0.016 -0.039 12.653 -0.021 0.052
-0.019 0.024 0.016 -10.246 0.063 -0.021 12.656 -0.084
0.007 -0.008 -0.039 0.063 -10.332 0.052 -0.084 12.771
0.057 -0.072 12.653 -0.021 0.052 -15.548 0.028 -0.070
0.024 -0.030 -0.021 12.656 -0.084 0.028 -15.552 0.113
-0.008 0.011 0.052 -0.084 12.771 -0.070 0.113 -15.706
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.157 0.064 -0.023 0.063 0.026 -0.009
0.574 0.140 0.146 0.060 -0.021 0.029 0.012 -0.004
0.157 0.146 2.277 -0.030 0.077 0.285 -0.021 0.054
0.064 0.060 -0.030 2.294 -0.126 -0.021 0.290 -0.087
-0.023 -0.021 0.077 -0.126 2.450 0.054 -0.087 0.405
0.063 0.029 0.285 -0.021 0.054 0.040 -0.006 0.015
0.026 0.012 -0.021 0.290 -0.087 -0.006 0.043 -0.024
-0.009 -0.004 0.054 -0.087 0.405 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -28.78319 1033.86606 -111.52783 -42.63313 -76.09431 -590.68996
Hartree 729.62522 1434.22972 699.91860 -55.48616 -48.44000 -433.35045
E(xc) -204.31004 -203.42104 -204.45764 0.13000 -0.03728 -0.26339
Local -1284.50142 -3014.56329 -1183.98969 108.47218 123.26256 1014.81927
n-local 16.99888 16.52616 15.81765 0.21565 -0.40236 -0.28092
augment 7.45410 6.11506 8.23933 -0.70559 0.08855 0.28471
Kinetic 753.11926 716.78416 765.58525 -9.79212 1.58036 9.16339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8641340 -2.9301085 -2.8812665 0.2008285 -0.0424865 -0.3173412
in kB -4.5888506 -4.6945534 -4.6162998 0.3217629 -0.0680710 -0.5084368
external PRESSURE = -4.6332346 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
-----------------------------------------------------------------------------------------------
-.399E+02 0.184E+03 0.572E+02 0.426E+02 -.203E+03 -.649E+02 -.269E+01 0.184E+02 0.765E+01 -.276E-04 -.358E-03 0.201E-03
-.395E+02 -.413E+02 0.132E+03 0.288E+02 0.368E+02 -.144E+03 0.106E+02 0.452E+01 0.117E+02 0.618E-03 0.372E-03 0.652E-04
0.183E+02 0.549E+02 -.145E+03 -.590E+01 -.571E+02 0.156E+03 -.124E+02 0.231E+01 -.108E+02 -.346E-03 -.277E-03 0.139E-03
0.105E+03 -.141E+03 0.450E+02 -.130E+03 0.134E+03 -.719E+02 0.250E+02 0.697E+01 0.270E+02 -.435E-03 0.455E-03 0.787E-04
0.111E+03 0.138E+03 -.512E+01 -.114E+03 -.140E+03 0.494E+01 0.268E+01 0.216E+01 0.170E+00 -.603E-03 -.658E-03 0.105E-03
-.164E+03 0.611E+02 0.278E+02 0.168E+03 -.619E+02 -.274E+02 -.361E+01 0.743E+00 -.327E+00 0.831E-03 -.544E-03 0.196E-03
0.840E+02 -.405E+02 -.146E+03 -.859E+02 0.421E+02 0.149E+03 0.183E+01 -.163E+01 -.283E+01 -.329E-03 0.796E-03 -.293E-04
-.343E+02 -.144E+03 0.474E+02 0.344E+02 0.148E+03 -.476E+02 -.255E-01 -.348E+01 0.289E+00 0.136E-04 0.103E-02 0.119E-04
0.955E+01 0.430E+02 -.259E+02 -.958E+01 -.457E+02 0.277E+02 0.461E-01 0.264E+01 -.178E+01 -.585E-04 -.697E-04 0.346E-05
0.446E+02 0.147E+02 0.273E+02 -.470E+02 -.146E+02 -.293E+02 0.248E+01 -.110E+00 0.195E+01 -.337E-04 -.644E-04 0.585E-04
-.323E+02 0.262E+02 0.351E+02 0.338E+02 -.278E+02 -.375E+02 -.144E+01 0.158E+01 0.239E+01 0.593E-04 -.706E-04 -.125E-04
-.435E+02 0.854E+00 -.297E+02 0.454E+02 -.327E+00 0.321E+02 -.191E+01 -.526E+00 -.244E+01 0.808E-04 -.290E-04 0.382E-04
0.487E+02 0.573E+00 -.199E+02 -.519E+02 -.101E+01 0.204E+02 0.315E+01 0.393E+00 -.442E+00 -.255E-04 0.207E-04 0.162E-04
-.111E+02 -.162E+02 -.464E+02 0.126E+02 0.170E+02 0.490E+02 -.151E+01 -.858E+00 -.263E+01 -.195E-04 0.505E-04 0.366E-04
0.269E+02 -.269E+02 0.231E+02 -.298E+02 0.279E+02 -.237E+02 0.292E+01 -.102E+01 0.588E+00 0.364E-04 0.702E-04 0.137E-04
-.264E+02 -.236E+02 0.302E+02 0.284E+02 0.247E+02 -.324E+02 -.194E+01 -.105E+01 0.219E+01 -.162E-04 0.634E-04 0.559E-05
-.238E+02 -.286E+02 -.245E+02 0.247E+02 0.296E+02 0.271E+02 -.943E+00 -.104E+01 -.266E+01 -.143E-04 0.672E-04 -.887E-05
-.497E+02 -.844E+02 -.124E+02 0.553E+02 0.907E+02 0.131E+02 -.547E+01 -.629E+01 -.621E+00 -.280E-03 -.205E-03 -.148E-04
-----------------------------------------------------------------------------------------------
-.168E+02 -.237E+02 -.294E+02 -.853E-13 -.284E-13 0.107E-13 0.168E+02 0.237E+02 0.294E+02 -.550E-03 0.646E-03 0.904E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67718 2.40681 4.81349 0.015515 -0.005819 -0.029818
5.37603 4.77633 3.73990 -0.004815 -0.005854 -0.040470
3.27755 3.71771 6.70327 0.008212 0.078088 0.074811
2.75323 6.29936 5.99972 -0.061169 -0.001759 0.043133
3.29613 2.42253 5.69944 -0.040087 0.000859 -0.012475
5.93005 3.34508 4.31376 -0.046572 0.003491 0.007309
2.61721 5.14670 7.17862 -0.006565 0.001325 -0.023652
5.35943 6.42175 3.74284 0.024058 0.043071 -0.006546
3.27551 1.18923 6.52726 0.014927 -0.036094 0.010757
2.12380 2.47600 4.78218 0.004247 -0.000494 -0.023693
6.60216 2.61290 3.21026 0.016070 0.003926 0.009725
6.83906 3.59872 5.46760 0.027259 0.000044 -0.009437
1.16153 4.95353 7.38641 -0.048944 -0.044708 0.034400
3.33264 5.56396 8.41706 -0.010794 0.016819 -0.012878
3.98154 6.91412 3.45971 0.040014 -0.034329 -0.019771
6.29329 6.92421 2.69475 0.023634 0.011462 0.002586
5.80566 6.94140 5.07827 -0.033394 -0.009919 -0.032649
3.39887 7.01483 6.09603 0.078408 -0.020109 0.028670
-----------------------------------------------------------------------------------
total drift: 0.029246 0.010688 0.002125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3944492652 eV
energy without entropy= -90.4121221112 energy(sigma->0) = -90.40034021
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.974 0.005 4.216
2 1.232 2.979 0.005 4.216
3 1.235 2.978 0.005 4.218
4 1.244 2.949 0.010 4.203
5 0.671 0.959 0.309 1.940
6 0.671 0.958 0.308 1.937
7 0.673 0.961 0.300 1.935
8 0.686 0.977 0.205 1.868
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 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 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 161.050
User time (sec): 160.174
System time (sec): 0.876
Elapsed time (sec): 161.219
Maximum memory used (kb): 892856.
Average memory used (kb): N/A
Minor page faults: 176419
Major page faults: 0
Voluntary context switches: 3433