./iterations/neb0_image02_iter127_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 02:24:15
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 0.482- 5 1.64 6 1.64
2 0.537 0.478 0.374- 6 1.64 8 1.65
3 0.327 0.372 0.671- 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 0.261 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 0.247 0.479- 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 0.399 0.692 0.345- 8 1.49
16 0.630 0.692 0.269- 8 1.49
17 0.581 0.694 0.508- 8 1.50
18 0.340 0.701 0.609- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467699700 0.240974680 0.481638700
0.537304540 0.477834410 0.373945910
0.327493700 0.371534240 0.670842320
0.275053500 0.629661300 0.600026110
0.329622160 0.242151870 0.570234320
0.592874590 0.334740710 0.431314110
0.261449440 0.514518150 0.718076650
0.536330130 0.642374200 0.373948730
0.327790390 0.118744910 0.652863080
0.212298310 0.247461910 0.478658820
0.659886070 0.261310130 0.320950010
0.683930260 0.360286230 0.546543960
0.115855710 0.495270580 0.738757680
0.332868710 0.556211260 0.842024850
0.398791130 0.692076210 0.345246890
0.630207150 0.692093000 0.269236180
0.580770020 0.694386350 0.507564880
0.339860600 0.700887830 0.609184840
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)
0.46769970 0.24097468 0.48163870
0.53730454 0.47783441 0.37394591
0.32749370 0.37153424 0.67084232
0.27505350 0.62966130 0.60002611
0.32962216 0.24215187 0.57023432
0.59287459 0.33474071 0.43131411
0.26144944 0.51451815 0.71807665
0.53633013 0.64237420 0.37394873
0.32779039 0.11874491 0.65286308
0.21229831 0.24746191 0.47865882
0.65988607 0.26131013 0.32095001
0.68393026 0.36028623 0.54654396
0.11585571 0.49527058 0.73875768
0.33286871 0.55621126 0.84202485
0.39879113 0.69207621 0.34524689
0.63020715 0.69209300 0.26923618
0.58077002 0.69438635 0.50756488
0.33986060 0.70088783 0.60918484
position of ions in cartesian coordinates (Angst):
4.67699700 2.40974680 4.81638700
5.37304540 4.77834410 3.73945910
3.27493700 3.71534240 6.70842320
2.75053500 6.29661300 6.00026110
3.29622160 2.42151870 5.70234320
5.92874590 3.34740710 4.31314110
2.61449440 5.14518150 7.18076650
5.36330130 6.42374200 3.73948730
3.27790390 1.18744910 6.52863080
2.12298310 2.47461910 4.78658820
6.59886070 2.61310130 3.20950010
6.83930260 3.60286230 5.46543960
1.15855710 4.95270580 7.38757680
3.32868710 5.56211260 8.42024850
3.98791130 6.92076210 3.45246890
6.30207150 6.92093000 2.69236180
5.80770020 6.94386350 5.07564880
3.39860600 7.00887830 6.09184840
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1350
Maximum index for augmentation-charges 4059 (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) : 0.3647160E+03 (-0.1432950E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2686.66825988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88968009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00140027
eigenvalues EBANDS = -273.76179973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.71598124 eV
energy without entropy = 364.71458097 energy(sigma->0) = 364.71551448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3607739E+03 (-0.3463069E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2686.66825988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88968009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00299039
eigenvalues EBANDS = -634.53733509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.94203599 eV
energy without entropy = 3.93904560 energy(sigma->0) = 3.94103919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9953738E+02 (-0.9920458E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2686.66825988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88968009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01942386
eigenvalues EBANDS = -734.09114926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59534471 eV
energy without entropy = -95.61476857 energy(sigma->0) = -95.60181933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4617853E+01 (-0.4606684E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2686.66825988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88968009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02628022
eigenvalues EBANDS = -738.71585877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21319785 eV
energy without entropy = -100.23947807 energy(sigma->0) = -100.22195793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8898094E-01 (-0.8894003E-01)
number of electron 50.0000134 magnetization
augmentation part 2.6741415 magnetization
Broyden mixing:
rms(total) = 0.22242E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2686.66825988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88968009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02582093
eigenvalues EBANDS = -738.80438041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30217879 eV
energy without entropy = -100.32799972 energy(sigma->0) = -100.31078577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8627193E+01 (-0.3094283E+01)
number of electron 50.0000118 magnetization
augmentation part 2.1128529 magnetization
Broyden mixing:
rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2789.80047576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64558889
PAW double counting = 3107.19002283 -3045.60742041
entropy T*S EENTRO = 0.02132220
eigenvalues EBANDS = -632.28931722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67498578 eV
energy without entropy = -91.69630798 energy(sigma->0) = -91.68209318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8186035E+00 (-0.1846231E+00)
number of electron 50.0000116 magnetization
augmentation part 2.0244073 magnetization
Broyden mixing:
rms(total) = 0.48335E+00 rms(broyden)= 0.48328E+00
rms(prec ) = 0.59042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1434 1.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2816.19792402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74126914
PAW double counting = 4740.39680226 -4678.93048179
entropy T*S EENTRO = 0.01986066
eigenvalues EBANDS = -607.05120221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85638227 eV
energy without entropy = -90.87624293 energy(sigma->0) = -90.86300249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3836210E+00 (-0.5555702E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0477307 magnetization
Broyden mixing:
rms(total) = 0.16940E+00 rms(broyden)= 0.16939E+00
rms(prec ) = 0.23128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2063 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2831.16342685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96906462
PAW double counting = 5446.05676682 -5384.59259793
entropy T*S EENTRO = 0.01878205
eigenvalues EBANDS = -592.92664371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47276130 eV
energy without entropy = -90.49154335 energy(sigma->0) = -90.47902198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8916192E-01 (-0.1398009E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0511850 magnetization
Broyden mixing:
rms(total) = 0.43273E-01 rms(broyden)= 0.43250E-01
rms(prec ) = 0.86682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
2.3691 1.1078 1.1078 1.4805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2847.43508133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01166976
PAW double counting = 5759.28796519 -5697.88048369
entropy T*S EENTRO = 0.01849415
eigenvalues EBANDS = -577.55145715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38359937 eV
energy without entropy = -90.40209352 energy(sigma->0) = -90.38976409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6056579E-02 (-0.4807195E-02)
number of electron 50.0000116 magnetization
augmentation part 2.0401804 magnetization
Broyden mixing:
rms(total) = 0.32394E-01 rms(broyden)= 0.32380E-01
rms(prec ) = 0.54987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
2.2655 2.2655 0.9028 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2856.36238500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38260082
PAW double counting = 5793.51795267 -5732.12463973
entropy T*S EENTRO = 0.01814962
eigenvalues EBANDS = -568.97451487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37754279 eV
energy without entropy = -90.39569241 energy(sigma->0) = -90.38359266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3512887E-02 (-0.7083477E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0419894 magnetization
Broyden mixing:
rms(total) = 0.15354E-01 rms(broyden)= 0.15352E-01
rms(prec ) = 0.34062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.6864 1.9442 1.0864 1.0864 1.2302 1.2302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2857.41832852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33795977
PAW double counting = 5743.21094732 -5681.78596975
entropy T*S EENTRO = 0.01807459
eigenvalues EBANDS = -567.90903279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38105568 eV
energy without entropy = -90.39913027 energy(sigma->0) = -90.38708055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3395379E-02 (-0.7907874E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0468656 magnetization
Broyden mixing:
rms(total) = 0.13504E-01 rms(broyden)= 0.13493E-01
rms(prec ) = 0.24031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5262
2.6396 2.6396 0.9600 1.1367 1.1367 1.0852 1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2859.81459160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40384870
PAW double counting = 5739.28744436 -5677.84759599
entropy T*S EENTRO = 0.01802576
eigenvalues EBANDS = -565.59687599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38445106 eV
energy without entropy = -90.40247682 energy(sigma->0) = -90.39045964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2767990E-02 (-0.1705007E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0456801 magnetization
Broyden mixing:
rms(total) = 0.81304E-02 rms(broyden)= 0.81291E-02
rms(prec ) = 0.15306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6576
3.3609 2.5524 2.0976 0.9326 1.0879 1.0879 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2860.70564563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38690368
PAW double counting = 5718.26619063 -5656.82299989
entropy T*S EENTRO = 0.01795800
eigenvalues EBANDS = -564.69491954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38721905 eV
energy without entropy = -90.40517705 energy(sigma->0) = -90.39320505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3007072E-02 (-0.1339670E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0442896 magnetization
Broyden mixing:
rms(total) = 0.58881E-02 rms(broyden)= 0.58853E-02
rms(prec ) = 0.94206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
4.3731 2.4171 2.4171 1.1361 1.1361 1.0484 0.8923 0.9901 0.9901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2862.20799761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42586074
PAW double counting = 5730.47110681 -5669.02867163
entropy T*S EENTRO = 0.01787040
eigenvalues EBANDS = -563.23368854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39022612 eV
energy without entropy = -90.40809652 energy(sigma->0) = -90.39618292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2271410E-02 (-0.3990111E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0432637 magnetization
Broyden mixing:
rms(total) = 0.44154E-02 rms(broyden)= 0.44141E-02
rms(prec ) = 0.65959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7805
5.2155 2.6743 2.3040 1.4991 1.0537 1.0537 1.0802 1.0802 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2862.75958943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44052248
PAW double counting = 5735.72443031 -5674.28521993
entropy T*S EENTRO = 0.01787041
eigenvalues EBANDS = -562.69580506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39249753 eV
energy without entropy = -90.41036794 energy(sigma->0) = -90.39845433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1458522E-02 (-0.6519334E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0450890 magnetization
Broyden mixing:
rms(total) = 0.31344E-02 rms(broyden)= 0.31306E-02
rms(prec ) = 0.44635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8794
5.8991 2.9803 2.6499 1.8125 1.0224 1.0224 1.1480 1.1480 1.1868 0.9313
0.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2862.67245461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42423495
PAW double counting = 5729.63910465 -5668.19549467
entropy T*S EENTRO = 0.01786762
eigenvalues EBANDS = -562.77250770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39395605 eV
energy without entropy = -90.41182368 energy(sigma->0) = -90.39991193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8541323E-03 (-0.1389609E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0451935 magnetization
Broyden mixing:
rms(total) = 0.22257E-02 rms(broyden)= 0.22254E-02
rms(prec ) = 0.28335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8760
6.5053 3.1138 2.4935 2.1440 1.0272 1.0272 1.1308 1.1308 1.1093 0.9039
0.9631 0.9631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2862.74644718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42439513
PAW double counting = 5731.92841343 -5670.48495219
entropy T*S EENTRO = 0.01785080
eigenvalues EBANDS = -562.69936388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39481019 eV
energy without entropy = -90.41266099 energy(sigma->0) = -90.40076045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1926748E-03 (-0.6147966E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0449140 magnetization
Broyden mixing:
rms(total) = 0.97586E-03 rms(broyden)= 0.97492E-03
rms(prec ) = 0.13237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8932
6.7297 3.3074 2.3868 2.3868 1.4741 1.0431 1.0431 1.1584 1.1584 1.0683
1.0683 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2862.71409209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42231140
PAW double counting = 5732.00062853 -5670.55719435
entropy T*S EENTRO = 0.01784867
eigenvalues EBANDS = -562.72979872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39500286 eV
energy without entropy = -90.41285153 energy(sigma->0) = -90.40095242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1680202E-03 (-0.2542325E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0446351 magnetization
Broyden mixing:
rms(total) = 0.29381E-03 rms(broyden)= 0.29291E-03
rms(prec ) = 0.49950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
7.3699 4.0562 2.6509 2.3361 1.7414 1.0266 1.0266 1.1143 1.1143 1.0584
1.0584 0.9539 0.8702 0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2862.72290539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42330070
PAW double counting = 5733.33830899 -5671.89524722
entropy T*S EENTRO = 0.01783793
eigenvalues EBANDS = -562.72175958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39517088 eV
energy without entropy = -90.41300881 energy(sigma->0) = -90.40111686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.5426769E-04 (-0.6171278E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0445576 magnetization
Broyden mixing:
rms(total) = 0.46410E-03 rms(broyden)= 0.46401E-03
rms(prec ) = 0.58464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
7.4970 4.1336 2.6234 2.0998 2.0036 1.0868 1.0868 1.1213 1.1213 1.1730
1.1730 1.0128 0.9128 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2862.72255565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42345218
PAW double counting = 5733.66755989 -5672.22460244
entropy T*S EENTRO = 0.01783854
eigenvalues EBANDS = -562.72221137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39522515 eV
energy without entropy = -90.41306369 energy(sigma->0) = -90.40117133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3104466E-04 (-0.4665850E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0445126 magnetization
Broyden mixing:
rms(total) = 0.47651E-03 rms(broyden)= 0.47643E-03
rms(prec ) = 0.60374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9754
7.7274 4.4279 2.6350 2.4343 2.4343 1.7218 1.0357 1.0357 1.1336 1.1336
1.0613 1.0613 0.9913 0.9913 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2862.72405918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42376437
PAW double counting = 5733.13129597 -5671.68856537
entropy T*S EENTRO = 0.01784572
eigenvalues EBANDS = -562.72083140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39525619 eV
energy without entropy = -90.41310191 energy(sigma->0) = -90.40120477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.2058854E-04 (-0.4765078E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0445858 magnetization
Broyden mixing:
rms(total) = 0.30868E-03 rms(broyden)= 0.30859E-03
rms(prec ) = 0.38675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9517
7.7530 4.6543 2.8079 2.8079 2.1432 1.8089 1.0881 1.0881 1.0644 1.0644
1.1162 1.1162 1.0134 1.0134 0.9169 0.8613 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2862.70553463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42280721
PAW double counting = 5732.33548123 -5670.89256219
entropy T*S EENTRO = 0.01784570
eigenvalues EBANDS = -562.73860780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39527678 eV
energy without entropy = -90.41312248 energy(sigma->0) = -90.40122535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1967253E-05 (-0.3238147E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0445858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.53014250
-Hartree energ DENC = -2862.69987691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42246366
PAW double counting = 5732.25168773 -5670.80864985
entropy T*S EENTRO = 0.01784158
eigenvalues EBANDS = -562.74403866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39527875 eV
energy without entropy = -90.41312033 energy(sigma->0) = -90.40122594
--------------------------------------------------------------------------------------------------------
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 -79.6527 2 -79.6636 3 -79.6582 4 -79.6579 5 -93.0944
6 -93.0876 7 -93.0029 8 -92.7644 9 -39.6647 10 -39.6308
11 -39.6402 12 -39.6189 13 -39.5781 14 -39.6720 15 -39.6770
16 -39.6664 17 -39.7597 18 -44.0369
E-fermi : -5.7614 XC(G=0): -2.6539 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2244 2.00000
2 -24.0092 2.00000
3 -23.6585 2.00000
4 -23.3297 2.00000
5 -14.0684 2.00000
6 -13.4228 2.00000
7 -12.6024 2.00000
8 -11.5698 2.00000
9 -10.5205 2.00000
10 -9.8159 2.00000
11 -9.4349 2.00000
12 -9.3411 2.00000
13 -8.9627 2.00000
14 -8.5920 2.00000
15 -8.4845 2.00000
16 -8.1880 2.00000
17 -7.8645 2.00000
18 -7.6080 2.00000
19 -7.1019 2.00000
20 -6.8899 2.00000
21 -6.7633 2.00000
22 -6.4725 2.00001
23 -6.3738 2.00013
24 -6.1409 2.02194
25 -5.9204 1.97750
26 -0.0062 0.00000
27 0.0733 0.00000
28 0.5743 0.00000
29 0.6274 0.00000
30 0.7142 0.00000
31 1.1690 0.00000
32 1.3781 0.00000
33 1.5257 0.00000
34 1.5824 0.00000
35 1.7640 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2250 2.00000
2 -24.0097 2.00000
3 -23.6589 2.00000
4 -23.3302 2.00000
5 -14.0686 2.00000
6 -13.4231 2.00000
7 -12.6029 2.00000
8 -11.5702 2.00000
9 -10.5200 2.00000
10 -9.8161 2.00000
11 -9.4371 2.00000
12 -9.3417 2.00000
13 -8.9626 2.00000
14 -8.5926 2.00000
15 -8.4842 2.00000
16 -8.1879 2.00000
17 -7.8655 2.00000
18 -7.6085 2.00000
19 -7.1046 2.00000
20 -6.8911 2.00000
21 -6.7645 2.00000
22 -6.4736 2.00001
23 -6.3758 2.00012
24 -6.1356 2.02372
25 -5.9256 1.99038
26 0.0776 0.00000
27 0.1270 0.00000
28 0.5361 0.00000
29 0.6783 0.00000
30 0.7607 0.00000
31 0.9279 0.00000
32 1.3079 0.00000
33 1.4395 0.00000
34 1.6534 0.00000
35 1.7389 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2250 2.00000
2 -24.0097 2.00000
3 -23.6589 2.00000
4 -23.3302 2.00000
5 -14.0681 2.00000
6 -13.4228 2.00000
7 -12.6046 2.00000
8 -11.5706 2.00000
9 -10.5173 2.00000
10 -9.8157 2.00000
11 -9.4348 2.00000
12 -9.3456 2.00000
13 -8.9624 2.00000
14 -8.5918 2.00000
15 -8.4879 2.00000
16 -8.1898 2.00000
17 -7.8669 2.00000
18 -7.6073 2.00000
19 -7.1021 2.00000
20 -6.8894 2.00000
21 -6.7609 2.00000
22 -6.4786 2.00000
23 -6.3725 2.00014
24 -6.1413 2.02183
25 -5.9151 1.96319
26 -0.0001 0.00000
27 0.1045 0.00000
28 0.5110 0.00000
29 0.6425 0.00000
30 0.9538 0.00000
31 1.0103 0.00000
32 1.0929 0.00000
33 1.5258 0.00000
34 1.5875 0.00000
35 1.6823 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2251 2.00000
2 -24.0097 2.00000
3 -23.6588 2.00000
4 -23.3302 2.00000
5 -14.0687 2.00000
6 -13.4229 2.00000
7 -12.6029 2.00000
8 -11.5705 2.00000
9 -10.5203 2.00000
10 -9.8166 2.00000
11 -9.4364 2.00000
12 -9.3413 2.00000
13 -8.9627 2.00000
14 -8.5919 2.00000
15 -8.4849 2.00000
16 -8.1885 2.00000
17 -7.8655 2.00000
18 -7.6090 2.00000
19 -7.1043 2.00000
20 -6.8878 2.00000
21 -6.7643 2.00000
22 -6.4738 2.00001
23 -6.3751 2.00013
24 -6.1415 2.02176
25 -5.9217 1.98091
26 0.0800 0.00000
27 0.1228 0.00000
28 0.5065 0.00000
29 0.6741 0.00000
30 0.7208 0.00000
31 1.0535 0.00000
32 1.2312 0.00000
33 1.4774 0.00000
34 1.6274 0.00000
35 1.6666 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2249 2.00000
2 -24.0098 2.00000
3 -23.6590 2.00000
4 -23.3301 2.00000
5 -14.0681 2.00000
6 -13.4228 2.00000
7 -12.6047 2.00000
8 -11.5704 2.00000
9 -10.5165 2.00000
10 -9.8155 2.00000
11 -9.4366 2.00000
12 -9.3456 2.00000
13 -8.9618 2.00000
14 -8.5918 2.00000
15 -8.4872 2.00000
16 -8.1892 2.00000
17 -7.8672 2.00000
18 -7.6069 2.00000
19 -7.1038 2.00000
20 -6.8901 2.00000
21 -6.7610 2.00000
22 -6.4790 2.00000
23 -6.3738 2.00013
24 -6.1350 2.02390
25 -5.9196 1.97547
26 0.0531 0.00000
27 0.1507 0.00000
28 0.5769 0.00000
29 0.6778 0.00000
30 0.8278 0.00000
31 1.0413 0.00000
32 1.1774 0.00000
33 1.3264 0.00000
34 1.5227 0.00000
35 1.6134 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2249 2.00000
2 -24.0097 2.00000
3 -23.6588 2.00000
4 -23.3303 2.00000
5 -14.0681 2.00000
6 -13.4226 2.00000
7 -12.6048 2.00000
8 -11.5707 2.00000
9 -10.5168 2.00000
10 -9.8162 2.00000
11 -9.4357 2.00000
12 -9.3453 2.00000
13 -8.9618 2.00000
14 -8.5912 2.00000
15 -8.4879 2.00000
16 -8.1897 2.00000
17 -7.8672 2.00000
18 -7.6073 2.00000
19 -7.1035 2.00000
20 -6.8869 2.00000
21 -6.7607 2.00000
22 -6.4795 2.00000
23 -6.3733 2.00013
24 -6.1412 2.02186
25 -5.9153 1.96371
26 0.0646 0.00000
27 0.1435 0.00000
28 0.5079 0.00000
29 0.6898 0.00000
30 0.8200 0.00000
31 1.0383 0.00000
32 1.1814 0.00000
33 1.3619 0.00000
34 1.5233 0.00000
35 1.6851 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2250 2.00000
2 -24.0096 2.00000
3 -23.6587 2.00000
4 -23.3303 2.00000
5 -14.0687 2.00000
6 -13.4229 2.00000
7 -12.6031 2.00000
8 -11.5704 2.00000
9 -10.5195 2.00000
10 -9.8164 2.00000
11 -9.4379 2.00000
12 -9.3414 2.00000
13 -8.9620 2.00000
14 -8.5918 2.00000
15 -8.4840 2.00000
16 -8.1880 2.00000
17 -7.8661 2.00000
18 -7.6088 2.00000
19 -7.1063 2.00000
20 -6.8885 2.00000
21 -6.7643 2.00000
22 -6.4744 2.00001
23 -6.3763 2.00012
24 -6.1353 2.02380
25 -5.9257 1.99080
26 0.0922 0.00000
27 0.2077 0.00000
28 0.5920 0.00000
29 0.6575 0.00000
30 0.8203 0.00000
31 0.9712 0.00000
32 1.2305 0.00000
33 1.3249 0.00000
34 1.4674 0.00000
35 1.6464 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2246 2.00000
2 -24.0093 2.00000
3 -23.6584 2.00000
4 -23.3299 2.00000
5 -14.0679 2.00000
6 -13.4225 2.00000
7 -12.6046 2.00000
8 -11.5702 2.00000
9 -10.5157 2.00000
10 -9.8157 2.00000
11 -9.4370 2.00000
12 -9.3451 2.00000
13 -8.9608 2.00000
14 -8.5907 2.00000
15 -8.4867 2.00000
16 -8.1888 2.00000
17 -7.8674 2.00000
18 -7.6065 2.00000
19 -7.1049 2.00000
20 -6.8871 2.00000
21 -6.7602 2.00000
22 -6.4797 2.00000
23 -6.3738 2.00013
24 -6.1344 2.02413
25 -5.9191 1.97402
26 0.1074 0.00000
27 0.1836 0.00000
28 0.5730 0.00000
29 0.6307 0.00000
30 0.9284 0.00000
31 1.1151 0.00000
32 1.1666 0.00000
33 1.3210 0.00000
34 1.4777 0.00000
35 1.6184 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 0.056 0.023 -0.008
-16.753 20.557 0.057 0.024 -0.009 -0.072 -0.030 0.011
-0.045 0.057 -10.245 0.016 -0.039 12.654 -0.021 0.052
-0.019 0.024 0.016 -10.247 0.063 -0.021 12.657 -0.085
0.007 -0.009 -0.039 0.063 -10.333 0.052 -0.085 12.771
0.056 -0.072 12.654 -0.021 0.052 -15.549 0.028 -0.070
0.023 -0.030 -0.021 12.657 -0.085 0.028 -15.553 0.114
-0.008 0.011 0.052 -0.085 12.771 -0.070 0.114 -15.707
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.157 0.064 -0.023 0.063 0.026 -0.009
0.574 0.140 0.145 0.060 -0.021 0.029 0.012 -0.004
0.157 0.145 2.277 -0.031 0.078 0.285 -0.021 0.054
0.064 0.060 -0.031 2.294 -0.127 -0.021 0.290 -0.087
-0.023 -0.021 0.078 -0.127 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 -28.66058 1031.35154 -110.16289 -41.92960 -78.08925 -590.90255
Hartree 729.46020 1432.30046 700.96004 -55.23189 -49.48487 -433.28120
E(xc) -204.30862 -203.42308 -204.45706 0.13164 -0.04051 -0.26436
Local -1284.31374 -3010.23244 -1186.38556 107.61421 126.12692 1014.87030
n-local 16.97753 16.50651 15.79994 0.20091 -0.40506 -0.28033
augment 7.44997 6.12375 8.24216 -0.70794 0.09764 0.28938
Kinetic 753.02032 716.92368 765.55043 -9.84805 1.76365 9.27050
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8418606 -2.9165320 -2.9198914 0.2292788 -0.0314833 -0.2982634
in kB -4.5531646 -4.6728014 -4.6781838 0.3673453 -0.0504418 -0.4778709
external PRESSURE = -4.6347166 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
-----------------------------------------------------------------------------------------------
-.401E+02 0.184E+03 0.569E+02 0.429E+02 -.202E+03 -.645E+02 -.272E+01 0.183E+02 0.758E+01 -.256E-04 -.338E-03 0.225E-03
-.387E+02 -.413E+02 0.132E+03 0.279E+02 0.367E+02 -.144E+03 0.108E+02 0.453E+01 0.116E+02 0.676E-03 0.405E-03 0.122E-03
0.184E+02 0.551E+02 -.145E+03 -.597E+01 -.574E+02 0.156E+03 -.124E+02 0.237E+01 -.109E+02 -.355E-03 -.276E-03 0.149E-03
0.105E+03 -.141E+03 0.451E+02 -.130E+03 0.134E+03 -.719E+02 0.252E+02 0.694E+01 0.268E+02 -.434E-03 0.474E-03 0.916E-04
0.111E+03 0.138E+03 -.506E+01 -.113E+03 -.140E+03 0.488E+01 0.268E+01 0.218E+01 0.174E+00 -.623E-03 -.651E-03 0.132E-03
-.164E+03 0.610E+02 0.280E+02 0.168E+03 -.618E+02 -.277E+02 -.361E+01 0.745E+00 -.335E+00 0.899E-03 -.643E-03 0.244E-03
0.840E+02 -.407E+02 -.146E+03 -.859E+02 0.423E+02 0.149E+03 0.184E+01 -.159E+01 -.284E+01 -.329E-03 0.784E-03 -.269E-04
-.346E+02 -.144E+03 0.474E+02 0.347E+02 0.148E+03 -.477E+02 -.278E-01 -.346E+01 0.284E+00 0.181E-04 0.117E-02 0.171E-04
0.946E+01 0.431E+02 -.259E+02 -.948E+01 -.457E+02 0.277E+02 0.414E-01 0.264E+01 -.178E+01 -.599E-04 -.694E-04 0.522E-05
0.446E+02 0.147E+02 0.273E+02 -.471E+02 -.146E+02 -.293E+02 0.249E+01 -.110E+00 0.195E+01 -.345E-04 -.652E-04 0.610E-04
-.323E+02 0.262E+02 0.351E+02 0.337E+02 -.278E+02 -.375E+02 -.144E+01 0.159E+01 0.239E+01 0.623E-04 -.735E-04 -.105E-04
-.435E+02 0.798E+00 -.296E+02 0.454E+02 -.268E+00 0.320E+02 -.191E+01 -.530E+00 -.244E+01 0.816E-04 -.313E-04 0.384E-04
0.487E+02 0.551E+00 -.199E+02 -.519E+02 -.986E+00 0.203E+02 0.315E+01 0.392E+00 -.440E+00 -.240E-04 0.210E-04 0.171E-04
-.111E+02 -.162E+02 -.464E+02 0.126E+02 0.171E+02 0.490E+02 -.150E+01 -.856E+00 -.263E+01 -.210E-04 0.504E-04 0.349E-04
0.269E+02 -.270E+02 0.231E+02 -.298E+02 0.280E+02 -.237E+02 0.292E+01 -.103E+01 0.596E+00 0.390E-04 0.738E-04 0.147E-04
-.265E+02 -.235E+02 0.302E+02 0.285E+02 0.246E+02 -.324E+02 -.195E+01 -.104E+01 0.219E+01 -.178E-04 0.671E-04 0.745E-05
-.237E+02 -.286E+02 -.245E+02 0.246E+02 0.296E+02 0.271E+02 -.939E+00 -.104E+01 -.266E+01 -.155E-04 0.695E-04 -.104E-04
-.501E+02 -.843E+02 -.120E+02 0.557E+02 0.906E+02 0.126E+02 -.553E+01 -.630E+01 -.585E+00 -.280E-03 -.201E-03 -.115E-04
-----------------------------------------------------------------------------------------------
-.171E+02 -.237E+02 -.290E+02 -.213E-13 -.711E-13 -.231E-13 0.171E+02 0.238E+02 0.290E+02 -.442E-03 0.760E-03 0.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67700 2.40975 4.81639 0.014741 -0.009795 -0.034273
5.37305 4.77834 3.73946 -0.002334 -0.014427 -0.041382
3.27494 3.71534 6.70842 0.011803 0.069897 0.065606
2.75053 6.29661 6.00026 -0.100819 -0.049970 0.044678
3.29622 2.42152 5.70234 -0.041487 0.016801 -0.000992
5.92875 3.34741 4.31314 -0.047021 0.005367 0.010360
2.61449 5.14518 7.18077 -0.006497 0.007301 -0.029101
5.36330 6.42374 3.73949 0.031273 0.045070 -0.007246
3.27790 1.18745 6.52863 0.015821 -0.040054 0.012509
2.12298 2.47462 4.78659 0.002837 -0.001988 -0.028733
6.59886 2.61310 3.20950 0.014559 0.008816 0.012300
6.83930 3.60286 5.46544 0.027894 -0.001603 -0.011225
1.15856 4.95271 7.38758 -0.048670 -0.043483 0.033534
3.32869 5.56211 8.42025 -0.011194 0.020636 -0.017759
3.98791 6.92076 3.45247 0.037853 -0.034430 -0.019173
6.30207 6.92093 2.69236 0.015617 0.009394 0.011453
5.80770 6.94386 5.07565 -0.033794 -0.011362 -0.036716
3.39861 7.00888 6.09185 0.119418 0.023830 0.036162
-----------------------------------------------------------------------------------
total drift: 0.030854 0.014709 -0.004376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3952787487 eV
energy without entropy= -90.4131203282 energy(sigma->0) = -90.40122594
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.950 0.010 4.204
5 0.671 0.960 0.309 1.940
6 0.671 0.957 0.308 1.937
7 0.673 0.961 0.300 1.935
8 0.686 0.977 0.205 1.867
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 0.154
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 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 160.692
User time (sec): 159.776
System time (sec): 0.916
Elapsed time (sec): 160.885
Maximum memory used (kb): 891008.
Average memory used (kb): N/A
Minor page faults: 177467
Major page faults: 0
Voluntary context switches: 3374