iterations/neb0_image02_iter256_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 08:27:14
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 0.458 0.266 0.489- 6 1.63 5 1.64
2 0.533 0.493 0.366- 6 1.64 8 1.65
3 0.311 0.356 0.700- 7 1.64 5 1.65
4 0.258 0.609 0.607- 18 0.97 7 1.65
5 0.327 0.240 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.243 0.502 0.733- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.562 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.345 0.110 0.654- 5 1.48
10 0.206 0.239 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.48
12 0.682 0.377 0.536- 6 1.49
13 0.097 0.486 0.749- 7 1.48
14 0.311 0.554 0.855- 7 1.49
15 0.437 0.721 0.311- 8 1.49
16 0.674 0.682 0.262- 8 1.49
17 0.601 0.708 0.491- 8 1.50
18 0.340 0.657 0.595- 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)
0.457832570 0.265710380 0.489489890
0.532577020 0.492620620 0.365690700
0.311316430 0.356146450 0.699878540
0.257706170 0.609036100 0.607014470
0.326517970 0.240181460 0.584167010
0.583758550 0.349243600 0.427999120
0.243463050 0.502214580 0.732593400
0.561926890 0.654291970 0.356723090
0.345084620 0.110316490 0.653644640
0.205631390 0.239104840 0.497868490
0.641717420 0.268317520 0.317945430
0.682172660 0.376950900 0.536345110
0.097284410 0.486259720 0.748952260
0.311016800 0.554125120 0.854511030
0.436647480 0.721162000 0.310812500
0.673544790 0.681520950 0.261779130
0.601422800 0.707981980 0.490887370
0.340465330 0.657333460 0.594755700
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)
0.45783257 0.26571038 0.48948989
0.53257702 0.49262062 0.36569070
0.31131643 0.35614645 0.69987854
0.25770617 0.60903610 0.60701447
0.32651797 0.24018146 0.58416701
0.58375855 0.34924360 0.42799912
0.24346305 0.50221458 0.73259340
0.56192689 0.65429197 0.35672309
0.34508462 0.11031649 0.65364464
0.20563139 0.23910484 0.49786849
0.64171742 0.26831752 0.31794543
0.68217266 0.37695090 0.53634511
0.09728441 0.48625972 0.74895226
0.31101680 0.55412512 0.85451103
0.43664748 0.72116200 0.31081250
0.67354479 0.68152095 0.26177913
0.60142280 0.70798198 0.49088737
0.34046533 0.65733346 0.59475570
position of ions in cartesian coordinates (Angst):
4.57832570 2.65710380 4.89489890
5.32577020 4.92620620 3.65690700
3.11316430 3.56146450 6.99878540
2.57706170 6.09036100 6.07014470
3.26517970 2.40181460 5.84167010
5.83758550 3.49243600 4.27999120
2.43463050 5.02214580 7.32593400
5.61926890 6.54291970 3.56723090
3.45084620 1.10316490 6.53644640
2.05631390 2.39104840 4.97868490
6.41717420 2.68317520 3.17945430
6.82172660 3.76950900 5.36345110
0.97284410 4.86259720 7.48952260
3.11016800 5.54125120 8.54511030
4.36647480 7.21162000 3.10812500
6.73544790 6.81520950 2.61779130
6.01422800 7.07981980 4.90887370
3.40465330 6.57333460 5.94755700
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3663911E+03 (-0.1430004E+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 = 836.50059093
-Hartree energ DENC = -2630.52389312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83511126
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00506715
eigenvalues EBANDS = -272.14050408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.39105583 eV
energy without entropy = 366.39612298 energy(sigma->0) = 366.39274488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3656526E+03 (-0.3550162E+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 = 836.50059093
-Hartree energ DENC = -2630.52389312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83511126
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00215820
eigenvalues EBANDS = -637.80033716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.73844810 eV
energy without entropy = 0.73628990 energy(sigma->0) = 0.73772870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9635088E+02 (-0.9602210E+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 = 836.50059093
-Hartree energ DENC = -2630.52389312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83511126
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02201181
eigenvalues EBANDS = -734.17107255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61243368 eV
energy without entropy = -95.63444549 energy(sigma->0) = -95.61977095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4655194E+01 (-0.4645257E+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 = 836.50059093
-Hartree energ DENC = -2630.52389312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83511126
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02825695
eigenvalues EBANDS = -738.83251159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26762757 eV
energy without entropy = -100.29588452 energy(sigma->0) = -100.27704655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9313162E-01 (-0.9309895E-01)
number of electron 50.0000012 magnetization
augmentation part 2.6723447 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22243E+01
rms(prec ) = 0.27371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2630.52389312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83511126
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02794290
eigenvalues EBANDS = -738.92532915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36075919 eV
energy without entropy = -100.38870208 energy(sigma->0) = -100.37007348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8681631E+01 (-0.3093363E+01)
number of electron 50.0000010 magnetization
augmentation part 2.1101505 magnetization
Broyden mixing:
rms(total) = 0.11738E+01 rms(broyden)= 0.11734E+01
rms(prec ) = 0.13068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2733.78589863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62638374
PAW double counting = 3108.93630980 -3047.35499374
entropy T*S EENTRO = 0.02506825
eigenvalues EBANDS = -632.26173974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67912819 eV
energy without entropy = -91.70419644 energy(sigma->0) = -91.68748427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8262284E+00 (-0.1822067E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0218151 magnetization
Broyden mixing:
rms(total) = 0.48491E+00 rms(broyden)= 0.48484E+00
rms(prec ) = 0.59079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1430 1.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2760.17835718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73765783
PAW double counting = 4748.30990564 -4686.84123576
entropy T*S EENTRO = 0.02297593
eigenvalues EBANDS = -607.03958834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85289975 eV
energy without entropy = -90.87587567 energy(sigma->0) = -90.86055839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3804759E+00 (-0.5559204E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0451121 magnetization
Broyden mixing:
rms(total) = 0.16913E+00 rms(broyden)= 0.16912E+00
rms(prec ) = 0.22900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1972 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2774.95459407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97229950
PAW double counting = 5460.77991526 -5399.31173052
entropy T*S EENTRO = 0.02244020
eigenvalues EBANDS = -593.11649631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47242383 eV
energy without entropy = -90.49486403 energy(sigma->0) = -90.47990390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8408288E-01 (-0.1338653E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0486528 magnetization
Broyden mixing:
rms(total) = 0.42629E-01 rms(broyden)= 0.42607E-01
rms(prec ) = 0.83768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
2.4140 1.1080 1.1080 1.5399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2790.81436182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00633413
PAW double counting = 5770.41015249 -5708.99734179
entropy T*S EENTRO = 0.02230404
eigenvalues EBANDS = -578.15117013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38834095 eV
energy without entropy = -90.41064498 energy(sigma->0) = -90.39577562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4296508E-02 (-0.4823705E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0379772 magnetization
Broyden mixing:
rms(total) = 0.32902E-01 rms(broyden)= 0.32887E-01
rms(prec ) = 0.54342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.2423 2.2423 0.9231 1.1269 1.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2799.53913821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38477789
PAW double counting = 5812.63011074 -5751.23278240
entropy T*S EENTRO = 0.02202706
eigenvalues EBANDS = -569.78478164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38404444 eV
energy without entropy = -90.40607149 energy(sigma->0) = -90.39138679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4017605E-02 (-0.8217848E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0416494 magnetization
Broyden mixing:
rms(total) = 0.11300E-01 rms(broyden)= 0.11296E-01
rms(prec ) = 0.30456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
2.6319 2.1143 1.0563 1.0563 1.1805 1.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2799.92161360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30145937
PAW double counting = 5753.46466961 -5692.03161602
entropy T*S EENTRO = 0.02197036
eigenvalues EBANDS = -569.35867388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38806204 eV
energy without entropy = -90.41003240 energy(sigma->0) = -90.39538550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2805962E-02 (-0.5843869E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0445924 magnetization
Broyden mixing:
rms(total) = 0.13038E-01 rms(broyden)= 0.13032E-01
rms(prec ) = 0.23531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
2.6521 2.6521 1.1573 1.1573 0.9850 1.0089 1.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2802.36225990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37953005
PAW double counting = 5756.31928144 -5694.87696410
entropy T*S EENTRO = 0.02175258
eigenvalues EBANDS = -567.00795019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39086800 eV
energy without entropy = -90.41262058 energy(sigma->0) = -90.39811886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2730038E-02 (-0.1737055E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0426765 magnetization
Broyden mixing:
rms(total) = 0.82251E-02 rms(broyden)= 0.82230E-02
rms(prec ) = 0.14949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
3.3303 2.4568 2.1170 0.9404 1.0846 1.0846 1.0400 1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2803.47311889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38135637
PAW double counting = 5741.74266463 -5680.29713006
entropy T*S EENTRO = 0.02171486
eigenvalues EBANDS = -565.90482707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39359804 eV
energy without entropy = -90.41531290 energy(sigma->0) = -90.40083633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3069049E-02 (-0.1234283E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0414029 magnetization
Broyden mixing:
rms(total) = 0.67951E-02 rms(broyden)= 0.67931E-02
rms(prec ) = 0.99620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
4.2340 2.4568 2.4568 1.1764 1.1764 1.0757 0.9006 0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2804.96221589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42565115
PAW double counting = 5754.49292025 -5693.04730155
entropy T*S EENTRO = 0.02162312
eigenvalues EBANDS = -564.46308629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39666709 eV
energy without entropy = -90.41829021 energy(sigma->0) = -90.40387480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1870248E-02 (-0.3156535E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0407799 magnetization
Broyden mixing:
rms(total) = 0.47309E-02 rms(broyden)= 0.47302E-02
rms(prec ) = 0.68596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8126
5.3143 2.6939 2.3448 1.5845 1.0493 1.0493 1.1024 1.1024 0.9423 0.9423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2805.44579612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43465310
PAW double counting = 5753.49838296 -5692.05458896
entropy T*S EENTRO = 0.02155856
eigenvalues EBANDS = -563.98848901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39853734 eV
energy without entropy = -90.42009590 energy(sigma->0) = -90.40572353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1355312E-02 (-0.8522027E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0428911 magnetization
Broyden mixing:
rms(total) = 0.37565E-02 rms(broyden)= 0.37515E-02
rms(prec ) = 0.51240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8435
5.9145 2.7886 2.5584 1.7737 1.0365 1.0365 1.1480 1.1480 0.9957 0.9391
0.9391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2805.28206830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41450838
PAW double counting = 5746.36022073 -5684.91231048
entropy T*S EENTRO = 0.02156488
eigenvalues EBANDS = -564.13754999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39989265 eV
energy without entropy = -90.42145753 energy(sigma->0) = -90.40708095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5939009E-03 (-0.1678077E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0423953 magnetization
Broyden mixing:
rms(total) = 0.19409E-02 rms(broyden)= 0.19404E-02
rms(prec ) = 0.24564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7817
6.0692 2.8515 2.3798 1.9102 1.0443 1.0443 1.1475 1.1475 1.0107 1.0107
0.9304 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2805.37777176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41745749
PAW double counting = 5749.57279551 -5688.12673764
entropy T*S EENTRO = 0.02159644
eigenvalues EBANDS = -564.04356872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40048655 eV
energy without entropy = -90.42208299 energy(sigma->0) = -90.40768537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1521591E-03 (-0.3520811E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0423013 magnetization
Broyden mixing:
rms(total) = 0.91119E-03 rms(broyden)= 0.91064E-03
rms(prec ) = 0.13691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9065
6.9122 3.2787 2.5825 2.3112 1.4272 1.0634 1.0634 1.1266 1.1266 1.0709
1.0709 0.8752 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2805.35395968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41566664
PAW double counting = 5749.79448293 -5688.34827450
entropy T*S EENTRO = 0.02157500
eigenvalues EBANDS = -564.06587123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40063871 eV
energy without entropy = -90.42221371 energy(sigma->0) = -90.40783038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.2727974E-03 (-0.3765927E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0421325 magnetization
Broyden mixing:
rms(total) = 0.37482E-03 rms(broyden)= 0.37408E-03
rms(prec ) = 0.57034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
7.1684 3.9246 2.5924 2.2391 1.5780 1.0550 1.0550 1.0830 1.0830 1.1122
1.1122 0.9403 0.9016 0.7684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2805.35008128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41531822
PAW double counting = 5751.79216398 -5690.34605762
entropy T*S EENTRO = 0.02154850
eigenvalues EBANDS = -564.06954544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40091151 eV
energy without entropy = -90.42246001 energy(sigma->0) = -90.40809434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3280656E-04 (-0.2644157E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0421098 magnetization
Broyden mixing:
rms(total) = 0.31991E-03 rms(broyden)= 0.31987E-03
rms(prec ) = 0.45692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.4211 4.0453 2.4931 2.4931 1.6225 1.0847 1.0847 1.2370 1.2370 1.2155
1.2155 0.9868 0.9868 0.9074 0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2805.35064213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41529830
PAW double counting = 5751.71756138 -5690.27144717
entropy T*S EENTRO = 0.02155962
eigenvalues EBANDS = -564.06901645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40094432 eV
energy without entropy = -90.42250394 energy(sigma->0) = -90.40813086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.5273218E-04 (-0.8930445E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0421024 magnetization
Broyden mixing:
rms(total) = 0.31935E-03 rms(broyden)= 0.31914E-03
rms(prec ) = 0.41512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9477
7.7575 4.4774 2.7198 2.5940 1.9926 1.4621 1.0729 1.0729 1.0937 1.0937
1.1355 1.1355 0.9247 0.9254 0.9254 0.7807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2805.34204068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41515298
PAW double counting = 5750.97670595 -5689.53050977
entropy T*S EENTRO = 0.02157782
eigenvalues EBANDS = -564.07762548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40099705 eV
energy without entropy = -90.42257487 energy(sigma->0) = -90.40818966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1033038E-04 (-0.2039546E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0420936 magnetization
Broyden mixing:
rms(total) = 0.27445E-03 rms(broyden)= 0.27443E-03
rms(prec ) = 0.35027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
7.7847 4.6529 2.7453 2.7453 2.1498 1.6538 1.0822 1.0822 1.0645 1.0645
1.1064 1.1064 0.9847 0.9847 0.9042 0.9042 0.8071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2805.34249780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41533262
PAW double counting = 5750.94104826 -5689.49482224
entropy T*S EENTRO = 0.02157017
eigenvalues EBANDS = -564.07738052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40100738 eV
energy without entropy = -90.42257755 energy(sigma->0) = -90.40819743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2960640E-05 (-0.1779651E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0420936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.50059093
-Hartree energ DENC = -2805.33809031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41507249
PAW double counting = 5750.76275195 -5689.31641742
entropy T*S EENTRO = 0.02155930
eigenvalues EBANDS = -564.08162847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40101034 eV
energy without entropy = -90.42256963 energy(sigma->0) = -90.40819677
--------------------------------------------------------------------------------------------------------
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 -79.7581 2 -79.7077 3 -79.6330 4 -79.6181 5 -93.1266
6 -93.1435 7 -92.9234 8 -92.8466 9 -39.6785 10 -39.6774
11 -39.6758 12 -39.6831 13 -39.5615 14 -39.5962 15 -39.8112
16 -39.7880 17 -39.8423 18 -44.0125
E-fermi : -5.8360 XC(G=0): -2.6741 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2225 2.00000
2 -24.0301 2.00000
3 -23.6822 2.00000
4 -23.3770 2.00000
5 -14.1450 2.00000
6 -13.3542 2.00000
7 -12.6559 2.00000
8 -11.6415 2.00000
9 -10.5718 2.00000
10 -9.7301 2.00000
11 -9.4897 2.00000
12 -9.2695 2.00000
13 -9.0337 2.00000
14 -8.6531 2.00000
15 -8.4489 2.00000
16 -8.2099 2.00000
17 -7.9748 2.00000
18 -7.6899 2.00000
19 -7.1576 2.00000
20 -6.8390 2.00000
21 -6.7342 2.00000
22 -6.5401 2.00001
23 -6.4199 2.00029
24 -6.1690 2.04016
25 -5.9869 1.95493
26 -0.1148 0.00000
27 0.0917 0.00000
28 0.5219 0.00000
29 0.5987 0.00000
30 0.7083 0.00000
31 1.1047 0.00000
32 1.4032 0.00000
33 1.4723 0.00000
34 1.5553 0.00000
35 1.7137 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0306 2.00000
3 -23.6828 2.00000
4 -23.3775 2.00000
5 -14.1452 2.00000
6 -13.3545 2.00000
7 -12.6564 2.00000
8 -11.6418 2.00000
9 -10.5714 2.00000
10 -9.7299 2.00000
11 -9.4922 2.00000
12 -9.2698 2.00000
13 -9.0333 2.00000
14 -8.6536 2.00000
15 -8.4491 2.00000
16 -8.2092 2.00000
17 -7.9756 2.00000
18 -7.6909 2.00000
19 -7.1602 2.00000
20 -6.8405 2.00000
21 -6.7347 2.00000
22 -6.5409 2.00001
23 -6.4225 2.00027
24 -6.1625 2.04313
25 -5.9934 1.97350
26 -0.0779 0.00000
27 0.1691 0.00000
28 0.5510 0.00000
29 0.6262 0.00000
30 0.7562 0.00000
31 0.8715 0.00000
32 1.2492 0.00000
33 1.4297 0.00000
34 1.6301 0.00000
35 1.7108 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2229 2.00000
2 -24.0306 2.00000
3 -23.6828 2.00000
4 -23.3774 2.00000
5 -14.1450 2.00000
6 -13.3544 2.00000
7 -12.6572 2.00000
8 -11.6420 2.00000
9 -10.5695 2.00000
10 -9.7318 2.00000
11 -9.4904 2.00000
12 -9.2708 2.00000
13 -9.0337 2.00000
14 -8.6526 2.00000
15 -8.4496 2.00000
16 -8.2120 2.00000
17 -7.9781 2.00000
18 -7.6887 2.00000
19 -7.1577 2.00000
20 -6.8406 2.00000
21 -6.7377 2.00000
22 -6.5429 2.00001
23 -6.4171 2.00031
24 -6.1702 2.03963
25 -5.9832 1.94383
26 -0.0990 0.00000
27 0.1839 0.00000
28 0.5117 0.00000
29 0.6045 0.00000
30 0.8378 0.00000
31 1.0030 0.00000
32 1.0526 0.00000
33 1.4179 0.00000
34 1.5593 0.00000
35 1.6910 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0306 2.00000
3 -23.6828 2.00000
4 -23.3774 2.00000
5 -14.1453 2.00000
6 -13.3542 2.00000
7 -12.6565 2.00000
8 -11.6421 2.00000
9 -10.5717 2.00000
10 -9.7307 2.00000
11 -9.4904 2.00000
12 -9.2711 2.00000
13 -9.0329 2.00000
14 -8.6529 2.00000
15 -8.4495 2.00000
16 -8.2111 2.00000
17 -7.9760 2.00000
18 -7.6902 2.00000
19 -7.1593 2.00000
20 -6.8380 2.00000
21 -6.7348 2.00000
22 -6.5407 2.00001
23 -6.4215 2.00028
24 -6.1702 2.03963
25 -5.9874 1.95649
26 -0.0829 0.00000
27 0.1660 0.00000
28 0.5144 0.00000
29 0.5791 0.00000
30 0.7599 0.00000
31 1.0029 0.00000
32 1.1796 0.00000
33 1.4468 0.00000
34 1.5466 0.00000
35 1.6567 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2229 2.00000
2 -24.0307 2.00000
3 -23.6827 2.00000
4 -23.3774 2.00000
5 -14.1449 2.00000
6 -13.3544 2.00000
7 -12.6573 2.00000
8 -11.6419 2.00000
9 -10.5688 2.00000
10 -9.7311 2.00000
11 -9.4926 2.00000
12 -9.2706 2.00000
13 -9.0327 2.00000
14 -8.6526 2.00000
15 -8.4495 2.00000
16 -8.2111 2.00000
17 -7.9783 2.00000
18 -7.6889 2.00000
19 -7.1596 2.00000
20 -6.8411 2.00000
21 -6.7373 2.00000
22 -6.5426 2.00001
23 -6.4186 2.00030
24 -6.1630 2.04290
25 -5.9891 1.96155
26 -0.0611 0.00000
27 0.2237 0.00000
28 0.5384 0.00000
29 0.6964 0.00000
30 0.8190 0.00000
31 0.9442 0.00000
32 1.1541 0.00000
33 1.2935 0.00000
34 1.4850 0.00000
35 1.5931 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0306 2.00000
3 -23.6828 2.00000
4 -23.3774 2.00000
5 -14.1450 2.00000
6 -13.3541 2.00000
7 -12.6574 2.00000
8 -11.6422 2.00000
9 -10.5690 2.00000
10 -9.7320 2.00000
11 -9.4906 2.00000
12 -9.2719 2.00000
13 -9.0321 2.00000
14 -8.6516 2.00000
15 -8.4498 2.00000
16 -8.2127 2.00000
17 -7.9787 2.00000
18 -7.6884 2.00000
19 -7.1586 2.00000
20 -6.8385 2.00000
21 -6.7376 2.00000
22 -6.5428 2.00001
23 -6.4178 2.00031
24 -6.1708 2.03935
25 -5.9829 1.94292
26 -0.0795 0.00000
27 0.2225 0.00000
28 0.5595 0.00000
29 0.6300 0.00000
30 0.8159 0.00000
31 1.0061 0.00000
32 1.1170 0.00000
33 1.2312 0.00000
34 1.5200 0.00000
35 1.6478 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2229 2.00000
2 -24.0305 2.00000
3 -23.6827 2.00000
4 -23.3774 2.00000
5 -14.1453 2.00000
6 -13.3542 2.00000
7 -12.6566 2.00000
8 -11.6419 2.00000
9 -10.5711 2.00000
10 -9.7300 2.00000
11 -9.4924 2.00000
12 -9.2708 2.00000
13 -9.0320 2.00000
14 -8.6526 2.00000
15 -8.4494 2.00000
16 -8.2102 2.00000
17 -7.9761 2.00000
18 -7.6903 2.00000
19 -7.1613 2.00000
20 -6.8387 2.00000
21 -6.7347 2.00000
22 -6.5408 2.00001
23 -6.4231 2.00027
24 -6.1626 2.04308
25 -5.9935 1.97356
26 -0.0583 0.00000
27 0.2204 0.00000
28 0.5800 0.00000
29 0.6408 0.00000
30 0.7751 0.00000
31 0.9907 0.00000
32 1.2187 0.00000
33 1.3067 0.00000
34 1.4314 0.00000
35 1.6109 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2225 2.00000
2 -24.0303 2.00000
3 -23.6824 2.00000
4 -23.3770 2.00000
5 -14.1449 2.00000
6 -13.3539 2.00000
7 -12.6572 2.00000
8 -11.6417 2.00000
9 -10.5683 2.00000
10 -9.7310 2.00000
11 -9.4924 2.00000
12 -9.2713 2.00000
13 -9.0311 2.00000
14 -8.6511 2.00000
15 -8.4493 2.00000
16 -8.2114 2.00000
17 -7.9785 2.00000
18 -7.6879 2.00000
19 -7.1600 2.00000
20 -6.8388 2.00000
21 -6.7368 2.00000
22 -6.5421 2.00001
23 -6.4190 2.00030
24 -6.1626 2.04309
25 -5.9885 1.95987
26 -0.0360 0.00000
27 0.2593 0.00000
28 0.5125 0.00000
29 0.6959 0.00000
30 0.9096 0.00000
31 1.0735 0.00000
32 1.1250 0.00000
33 1.3125 0.00000
34 1.3646 0.00000
35 1.5391 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
13.693 -16.779 -0.029 -0.016 0.001 0.037 0.020 -0.002
-16.779 20.590 0.037 0.020 -0.002 -0.047 -0.025 0.002
-0.029 0.037 -10.260 0.026 -0.048 12.675 -0.035 0.064
-0.016 0.020 0.026 -10.275 0.070 -0.035 12.696 -0.093
0.001 -0.002 -0.048 0.070 -10.347 0.064 -0.093 12.791
0.037 -0.047 12.675 -0.035 0.064 -15.579 0.047 -0.086
0.020 -0.025 -0.035 12.696 -0.093 0.047 -15.606 0.125
-0.002 0.002 0.064 -0.093 12.791 -0.086 0.125 -15.734
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.102 0.053 -0.004 0.041 0.022 -0.002
0.584 0.140 0.094 0.051 -0.005 0.018 0.010 -0.001
0.102 0.094 2.279 -0.052 0.098 0.282 -0.035 0.065
0.053 0.051 -0.052 2.317 -0.142 -0.035 0.304 -0.096
-0.004 -0.005 0.098 -0.142 2.453 0.065 -0.096 0.399
0.041 0.018 0.282 -0.035 0.065 0.039 -0.010 0.019
0.022 0.010 -0.035 0.304 -0.096 -0.010 0.046 -0.027
-0.002 -0.001 0.065 -0.096 0.399 0.019 -0.027 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 0.87058 837.73638 -2.10843 11.75414 -166.85211 -604.26869
Hartree 740.54181 1291.88467 772.91596 -25.64274 -96.72569 -427.03241
E(xc) -204.22268 -203.62868 -204.40681 0.17813 -0.19289 -0.34189
Local -1317.47184 -2687.31061 -1362.92961 26.00237 254.82136 1015.66500
n-local 17.02030 16.62445 16.19868 0.28174 -0.13831 -0.27204
augment 6.99271 6.68284 8.03443 -0.71212 0.41939 0.61743
Kinetic 746.06142 727.91050 761.82953 -11.79142 8.58954 15.43412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6746378 -2.5673983 -2.9332012 0.0701082 -0.0787165 -0.1984574
in kB -4.2852441 -4.1134273 -4.6995084 0.1123258 -0.1261178 -0.3179639
external PRESSURE = -4.3660599 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.153E+03 0.535E+02 0.357E+02 -.165E+03 -.600E+02 -.704E+00 0.119E+02 0.650E+01 0.892E-04 -.152E-03 0.341E-03
-.131E+02 -.421E+02 0.124E+03 -.277E+01 0.378E+02 -.134E+03 0.159E+02 0.422E+01 0.107E+02 0.698E-03 0.152E-03 0.250E-03
0.163E+02 0.730E+02 -.161E+03 -.613E+01 -.789E+02 0.178E+03 -.101E+02 0.566E+01 -.164E+02 0.912E-05 -.390E-03 0.144E-03
0.108E+03 -.149E+03 0.508E+02 -.141E+03 0.150E+03 -.700E+02 0.328E+02 -.825E+00 0.192E+02 -.380E-03 0.539E-03 0.120E-03
0.913E+02 0.145E+03 0.200E+00 -.941E+02 -.148E+03 -.352E+00 0.287E+01 0.277E+01 0.246E+00 -.162E-03 -.190E-03 0.359E-03
-.155E+03 0.635E+02 0.306E+02 0.159E+03 -.643E+02 -.305E+02 -.383E+01 0.991E+00 -.154E+00 0.474E-03 -.321E-03 0.218E-03
0.850E+02 -.482E+02 -.141E+03 -.868E+02 0.500E+02 0.143E+03 0.170E+01 -.156E+01 -.218E+01 -.500E-04 0.222E-03 -.102E-03
-.471E+02 -.142E+03 0.444E+02 0.478E+02 0.145E+03 -.446E+02 -.693E+00 -.293E+01 0.154E+00 0.256E-04 0.547E-03 0.817E-04
0.225E+01 0.457E+02 -.218E+02 -.183E+01 -.485E+02 0.233E+02 -.395E+00 0.280E+01 -.151E+01 -.331E-04 -.508E-04 0.446E-04
0.440E+02 0.174E+02 0.261E+02 -.466E+02 -.174E+02 -.280E+02 0.259E+01 0.268E-01 0.185E+01 -.261E-04 -.399E-04 0.688E-04
-.292E+02 0.289E+02 0.351E+02 0.305E+02 -.307E+02 -.375E+02 -.125E+01 0.175E+01 0.239E+01 0.240E-04 -.398E-04 0.183E-04
-.436E+02 0.340E+00 -.275E+02 0.458E+02 0.217E+00 0.298E+02 -.208E+01 -.575E+00 -.229E+01 0.271E-04 -.233E-04 0.266E-04
0.487E+02 -.235E+00 -.184E+02 -.520E+02 -.130E+00 0.188E+02 0.320E+01 0.329E+00 -.345E+00 -.366E-04 0.539E-05 0.136E-04
-.972E+01 -.196E+02 -.446E+02 0.112E+02 0.207E+02 0.473E+02 -.143E+01 -.110E+01 -.260E+01 0.185E-05 0.398E-04 0.205E-04
0.235E+02 -.292E+02 0.214E+02 -.261E+02 0.306E+02 -.224E+02 0.263E+01 -.139E+01 0.975E+00 0.397E-04 0.353E-04 0.320E-04
-.310E+02 -.186E+02 0.275E+02 0.334E+02 0.192E+02 -.295E+02 -.234E+01 -.572E+00 0.198E+01 -.404E-04 0.378E-04 0.153E-04
-.204E+02 -.281E+02 -.251E+02 0.212E+02 0.292E+02 0.278E+02 -.855E+00 -.111E+01 -.270E+01 -.342E-04 0.370E-04 0.648E-05
-.659E+02 -.656E+02 0.897E+01 0.732E+02 0.701E+02 -.102E+02 -.710E+01 -.435E+01 0.127E+01 -.207E-03 -.386E-04 0.611E-04
-----------------------------------------------------------------------------------------------
-.309E+02 -.160E+02 -.172E+02 0.000E+00 0.000E+00 0.338E-13 0.309E+02 0.160E+02 0.172E+02 0.419E-03 0.369E-03 0.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57833 2.65710 4.89490 -0.107518 -0.059307 0.043192
5.32577 4.92621 3.65691 0.018688 -0.127716 0.040139
3.11316 3.56146 6.99879 0.120940 -0.152854 -0.109804
2.57706 6.09036 6.07014 -0.150422 -0.069681 0.015331
3.26518 2.40181 5.84167 0.039541 0.056012 0.093954
5.83759 3.49244 4.27999 0.021287 0.118001 -0.070043
2.43463 5.02215 7.32593 -0.060463 0.181875 -0.029168
5.61927 6.54292 3.56723 0.006136 0.071902 -0.043693
3.45085 1.10316 6.53645 0.021177 -0.028207 0.011601
2.05631 2.39105 4.97868 -0.049739 0.004308 -0.065630
6.41717 2.68318 3.17945 0.019087 -0.024148 0.000235
6.82173 3.76951 5.36345 0.035723 -0.018161 0.024993
0.97284 4.86260 7.48952 -0.089608 -0.035236 0.048542
3.11017 5.54125 8.54511 0.015532 -0.016636 0.029613
4.36647 7.21162 3.10812 0.051290 -0.000731 0.018137
6.73545 6.81521 2.61779 -0.011319 0.022661 -0.041723
6.01423 7.07982 4.90887 -0.066041 -0.014919 0.029027
3.40465 6.57333 5.94756 0.185711 0.092838 0.005298
-----------------------------------------------------------------------------------
total drift: 0.010149 -0.001288 0.008731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4010103386 eV
energy without entropy= -90.4225696345 energy(sigma->0) = -90.40819677
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.237 2.971 0.005 4.214
4 1.245 2.947 0.011 4.203
5 0.671 0.957 0.308 1.935
6 0.670 0.960 0.311 1.941
7 0.676 0.965 0.301 1.943
8 0.687 0.981 0.205 1.872
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
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 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.18 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.020
User time (sec): 159.104
System time (sec): 0.916
Elapsed time (sec): 160.230
Maximum memory used (kb): 889620.
Average memory used (kb): N/A
Minor page faults: 172558
Major page faults: 0
Voluntary context switches: 3042