./iterations/neb0_image04_iter175_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:39:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.466 0.251 0.488- 6 1.64 5 1.65
2 0.541 0.498 0.413- 6 1.63 8 1.64
3 0.297 0.351 0.677- 5 1.63 7 1.64
4 0.292 0.591 0.568- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.49 3 1.63 1 1.65
6 0.592 0.347 0.443- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.256 0.508 0.706- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.558 0.661 0.399- 15 1.47 17 1.49 16 1.49 2 1.64
9 0.339 0.106 0.652- 5 1.49
10 0.215 0.219 0.471- 5 1.49
11 0.648 0.291 0.317- 6 1.49
12 0.692 0.344 0.553- 6 1.49
13 0.111 0.518 0.740- 7 1.50
14 0.341 0.555 0.819- 7 1.49
15 0.431 0.733 0.418- 8 1.47
16 0.608 0.691 0.262- 8 1.49
17 0.654 0.711 0.500- 8 1.49
18 0.243 0.667 0.534- 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)
0.466287020 0.250571830 0.487950600
0.540971930 0.498427570 0.413208600
0.296784820 0.351237390 0.677236880
0.291655030 0.590965500 0.567874700
0.325795410 0.230330020 0.571162430
0.591825450 0.346633670 0.442644840
0.256116920 0.507581990 0.706221810
0.558279760 0.661195320 0.398506680
0.338911180 0.105853510 0.651670190
0.215080190 0.219318830 0.471356500
0.648277100 0.291101500 0.316804490
0.691543360 0.344225210 0.553263630
0.110689110 0.517667590 0.740405240
0.341482200 0.554890500 0.818902440
0.431042150 0.732696660 0.418169950
0.608411330 0.691430140 0.261634110
0.654210220 0.711134110 0.500350250
0.242722860 0.667256500 0.533694730
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)
0.46628702 0.25057183 0.48795060
0.54097193 0.49842757 0.41320860
0.29678482 0.35123739 0.67723688
0.29165503 0.59096550 0.56787470
0.32579541 0.23033002 0.57116243
0.59182545 0.34663367 0.44264484
0.25611692 0.50758199 0.70622181
0.55827976 0.66119532 0.39850668
0.33891118 0.10585351 0.65167019
0.21508019 0.21931883 0.47135650
0.64827710 0.29110150 0.31680449
0.69154336 0.34422521 0.55326363
0.11068911 0.51766759 0.74040524
0.34148220 0.55489050 0.81890244
0.43104215 0.73269666 0.41816995
0.60841133 0.69143014 0.26163411
0.65421022 0.71113411 0.50035025
0.24272286 0.66725650 0.53369473
position of ions in cartesian coordinates (Angst):
4.66287020 2.50571830 4.87950600
5.40971930 4.98427570 4.13208600
2.96784820 3.51237390 6.77236880
2.91655030 5.90965500 5.67874700
3.25795410 2.30330020 5.71162430
5.91825450 3.46633670 4.42644840
2.56116920 5.07581990 7.06221810
5.58279760 6.61195320 3.98506680
3.38911180 1.05853510 6.51670190
2.15080190 2.19318830 4.71356500
6.48277100 2.91101500 3.16804490
6.91543360 3.44225210 5.53263630
1.10689110 5.17667590 7.40405240
3.41482200 5.54890500 8.18902440
4.31042150 7.32696660 4.18169950
6.08411330 6.91430140 2.61634110
6.54210220 7.11134110 5.00350250
2.42722860 6.67256500 5.33694730
--------------------------------------------------------------------------------------------------------
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 4056 (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 : 640
total energy-change (2. order) : 0.3635104E+03 (-0.1435619E+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 = 944.51550591
-Hartree energ DENC = -2737.87861193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92525047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00241405
eigenvalues EBANDS = -275.77892960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.51044689 eV
energy without entropy = 363.50803284 energy(sigma->0) = 363.50964221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3624899E+03 (-0.3496119E+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 = 944.51550591
-Hartree energ DENC = -2737.87861193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92525047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00319858
eigenvalues EBANDS = -638.26956988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.02059114 eV
energy without entropy = 1.01739256 energy(sigma->0) = 1.01952495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9709910E+02 (-0.9680046E+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 = 944.51550591
-Hartree energ DENC = -2737.87861193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92525047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02268713
eigenvalues EBANDS = -735.38816172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07851215 eV
energy without entropy = -96.10119928 energy(sigma->0) = -96.08607453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4167392E+01 (-0.4157445E+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 = 944.51550591
-Hartree energ DENC = -2737.87861193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92525047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02749954
eigenvalues EBANDS = -739.56036607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24590409 eV
energy without entropy = -100.27340363 energy(sigma->0) = -100.25507060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7862049E-01 (-0.7858641E-01)
number of electron 50.0000118 magnetization
augmentation part 2.6858107 magnetization
Broyden mixing:
rms(total) = 0.22341E+01 rms(broyden)= 0.22330E+01
rms(prec ) = 0.27478E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2737.87861193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92525047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02728522
eigenvalues EBANDS = -739.63877224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32452458 eV
energy without entropy = -100.35180980 energy(sigma->0) = -100.33361965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8701896E+01 (-0.3101904E+01)
number of electron 50.0000100 magnetization
augmentation part 2.1217293 magnetization
Broyden mixing:
rms(total) = 0.11650E+01 rms(broyden)= 0.11646E+01
rms(prec ) = 0.13025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
1.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2842.07577755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67095419
PAW double counting = 3115.58165828 -3054.02098279
entropy T*S EENTRO = 0.02556520
eigenvalues EBANDS = -631.95470254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62262811 eV
energy without entropy = -91.64819330 energy(sigma->0) = -91.63114984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8654517E+00 (-0.1768565E+00)
number of electron 50.0000099 magnetization
augmentation part 2.0379538 magnetization
Broyden mixing:
rms(total) = 0.48302E+00 rms(broyden)= 0.48295E+00
rms(prec ) = 0.59332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.1295 1.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2869.07893690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78066425
PAW double counting = 4741.13308541 -4679.69723271
entropy T*S EENTRO = 0.02648065
eigenvalues EBANDS = -606.07189425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75717645 eV
energy without entropy = -90.78365709 energy(sigma->0) = -90.76600333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4095364E+00 (-0.5710752E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0586249 magnetization
Broyden mixing:
rms(total) = 0.16526E+00 rms(broyden)= 0.16524E+00
rms(prec ) = 0.23212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
2.1694 1.0979 1.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2885.39226517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07625609
PAW double counting = 5483.35478935 -5421.93526125
entropy T*S EENTRO = 0.02486337
eigenvalues EBANDS = -590.62667955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34764006 eV
energy without entropy = -90.37250343 energy(sigma->0) = -90.35592785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9307954E-01 (-0.1252683E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0627458 magnetization
Broyden mixing:
rms(total) = 0.47981E-01 rms(broyden)= 0.47942E-01
rms(prec ) = 0.97034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
2.2776 1.1454 1.1454 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2901.07937577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04817669
PAW double counting = 5774.95361070 -5713.58651637
entropy T*S EENTRO = 0.02658988
eigenvalues EBANDS = -575.76770275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25456052 eV
energy without entropy = -90.28115040 energy(sigma->0) = -90.26342382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9739621E-02 (-0.3382918E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0556857 magnetization
Broyden mixing:
rms(total) = 0.34253E-01 rms(broyden)= 0.34240E-01
rms(prec ) = 0.68806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
2.2145 1.6142 0.8911 1.0664 1.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2907.23059273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31780760
PAW double counting = 5807.13898853 -5745.78426138
entropy T*S EENTRO = 0.02624093
eigenvalues EBANDS = -569.86366095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24482090 eV
energy without entropy = -90.27106183 energy(sigma->0) = -90.25356788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2317387E-02 (-0.1071207E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0554184 magnetization
Broyden mixing:
rms(total) = 0.23885E-01 rms(broyden)= 0.23842E-01
rms(prec ) = 0.50944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
2.3593 2.3593 1.0543 1.0543 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2910.84227914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39264054
PAW double counting = 5781.12370119 -5719.74536842
entropy T*S EENTRO = 0.02477429
eigenvalues EBANDS = -566.35126386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24713829 eV
energy without entropy = -90.27191258 energy(sigma->0) = -90.25539639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.1498849E-02 (-0.3723734E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0544032 magnetization
Broyden mixing:
rms(total) = 0.11615E-01 rms(broyden)= 0.11582E-01
rms(prec ) = 0.28240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
2.6156 2.6156 1.1806 1.1806 0.9798 0.8131 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2914.28216933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49424459
PAW double counting = 5773.97322504 -5712.58566757
entropy T*S EENTRO = 0.02604187
eigenvalues EBANDS = -563.02496883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24863714 eV
energy without entropy = -90.27467901 energy(sigma->0) = -90.25731776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4391043E-02 (-0.3019948E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0565092 magnetization
Broyden mixing:
rms(total) = 0.96398E-02 rms(broyden)= 0.96371E-02
rms(prec ) = 0.18743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
3.0191 2.4985 1.6720 1.1335 1.1335 0.9423 0.7896 0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2915.76928809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48923843
PAW double counting = 5752.05299799 -5690.64597279
entropy T*S EENTRO = 0.02553131
eigenvalues EBANDS = -561.55619213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25302818 eV
energy without entropy = -90.27855950 energy(sigma->0) = -90.26153862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3431058E-02 (-0.7998914E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0557161 magnetization
Broyden mixing:
rms(total) = 0.42001E-02 rms(broyden)= 0.41961E-02
rms(prec ) = 0.10058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7082
4.6415 2.6575 2.1680 1.1397 1.1397 1.0999 0.9546 0.7863 0.7863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2917.27439950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52550741
PAW double counting = 5755.00247210 -5693.59665448
entropy T*S EENTRO = 0.02576619
eigenvalues EBANDS = -560.08980806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25645924 eV
energy without entropy = -90.28222543 energy(sigma->0) = -90.26504797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3170154E-02 (-0.6926864E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0546899 magnetization
Broyden mixing:
rms(total) = 0.33388E-02 rms(broyden)= 0.33371E-02
rms(prec ) = 0.60242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6964
4.9851 2.6562 2.3042 1.1622 1.1622 1.0852 1.0852 0.9546 0.7844 0.7844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2917.99430292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52675788
PAW double counting = 5752.30183780 -5690.89641058
entropy T*S EENTRO = 0.02569730
eigenvalues EBANDS = -559.37386599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25962939 eV
energy without entropy = -90.28532670 energy(sigma->0) = -90.26819516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1853751E-02 (-0.2246738E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0552311 magnetization
Broyden mixing:
rms(total) = 0.18757E-02 rms(broyden)= 0.18739E-02
rms(prec ) = 0.37387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
6.0921 2.8881 2.4975 1.8782 1.1329 1.1329 0.7902 0.7902 1.0349 1.0349
0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2918.07884834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52233207
PAW double counting = 5752.31005634 -5690.90368712
entropy T*S EENTRO = 0.02580908
eigenvalues EBANDS = -559.28780228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26148314 eV
energy without entropy = -90.28729223 energy(sigma->0) = -90.27008617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1258819E-02 (-0.1931887E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0555955 magnetization
Broyden mixing:
rms(total) = 0.21550E-02 rms(broyden)= 0.21541E-02
rms(prec ) = 0.29528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7566
6.1092 2.8602 2.4237 2.0689 1.1227 1.1227 0.9994 0.9994 0.7884 0.7884
0.9352 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2918.03690254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51429669
PAW double counting = 5751.80400304 -5690.39781608
entropy T*S EENTRO = 0.02571681
eigenvalues EBANDS = -559.32269699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26274196 eV
energy without entropy = -90.28845877 energy(sigma->0) = -90.27131423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3736459E-03 (-0.1118781E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0552781 magnetization
Broyden mixing:
rms(total) = 0.12198E-02 rms(broyden)= 0.12179E-02
rms(prec ) = 0.17751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
6.8427 3.6048 2.4590 2.4590 1.1239 1.1239 1.2770 0.7919 0.7919 1.1015
1.1015 0.8332 0.7921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2918.06098723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51474912
PAW double counting = 5753.06547792 -5691.65983503
entropy T*S EENTRO = 0.02568012
eigenvalues EBANDS = -559.29885761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26311561 eV
energy without entropy = -90.28879573 energy(sigma->0) = -90.27167565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2034117E-03 (-0.3910781E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0551655 magnetization
Broyden mixing:
rms(total) = 0.13599E-02 rms(broyden)= 0.13597E-02
rms(prec ) = 0.17569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8198
7.0114 3.8033 2.4894 2.4894 1.5113 1.1016 1.1016 1.0413 1.0413 0.8864
0.7866 0.7866 0.7131 0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2918.05985604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51440399
PAW double counting = 5753.77842186 -5692.37271485
entropy T*S EENTRO = 0.02569488
eigenvalues EBANDS = -559.29992596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26331902 eV
energy without entropy = -90.28901390 energy(sigma->0) = -90.27188398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4642157E-04 (-0.5146305E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0551224 magnetization
Broyden mixing:
rms(total) = 0.93186E-03 rms(broyden)= 0.93179E-03
rms(prec ) = 0.11996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
7.5022 4.2453 2.5510 2.5510 1.7521 1.7521 1.0369 1.0369 1.1186 1.1186
0.7902 0.7902 0.9329 0.9047 0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2918.06474782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51493320
PAW double counting = 5753.75370566 -5692.34801050
entropy T*S EENTRO = 0.02570248
eigenvalues EBANDS = -559.29560556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26336544 eV
energy without entropy = -90.28906792 energy(sigma->0) = -90.27193294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.8727210E-04 (-0.3543554E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0552954 magnetization
Broyden mixing:
rms(total) = 0.54916E-03 rms(broyden)= 0.54776E-03
rms(prec ) = 0.71694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
7.6409 4.4856 2.6287 2.6287 2.0570 1.4452 1.0363 1.0363 0.7910 0.7910
1.0830 1.0830 0.9847 0.9847 0.8959 0.8180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2918.03639702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51386008
PAW double counting = 5752.26206120 -5690.85601279
entropy T*S EENTRO = 0.02571851
eigenvalues EBANDS = -559.32333980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26345271 eV
energy without entropy = -90.28917122 energy(sigma->0) = -90.27202555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1070176E-04 (-0.4132479E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0552686 magnetization
Broyden mixing:
rms(total) = 0.35171E-03 rms(broyden)= 0.35169E-03
rms(prec ) = 0.43618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
7.6921 4.6463 2.8067 2.4610 2.0520 1.0846 1.0846 1.3699 0.7908 0.7908
1.0531 1.0531 1.0554 1.0554 0.9104 0.9104 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2918.05388875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51493305
PAW double counting = 5752.65232757 -5691.24653575
entropy T*S EENTRO = 0.02571307
eigenvalues EBANDS = -559.30666971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26346342 eV
energy without entropy = -90.28917649 energy(sigma->0) = -90.27203444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3642856E-05 (-0.3071044E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0552686 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.51550591
-Hartree energ DENC = -2918.05709132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51509685
PAW double counting = 5752.81436509 -5691.40864238
entropy T*S EENTRO = 0.02571777
eigenvalues EBANDS = -559.30357018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26346706 eV
energy without entropy = -90.28918483 energy(sigma->0) = -90.27203965
--------------------------------------------------------------------------------------------------------
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 -79.6149 2 -79.6234 3 -79.6010 4 -79.5283 5 -93.0647
6 -93.0652 7 -92.9425 8 -92.6077 9 -39.5761 10 -39.5958
11 -39.6101 12 -39.6380 13 -39.4627 14 -39.3911 15 -39.6581
16 -39.5539 17 -39.5942 18 -43.9657
E-fermi : -5.6878 XC(G=0): -2.6517 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1550 2.00000
2 -23.8937 2.00000
3 -23.6017 2.00000
4 -23.2654 2.00000
5 -14.0888 2.00000
6 -13.4410 2.00000
7 -12.5864 2.00000
8 -11.5259 2.00000
9 -10.4399 2.00000
10 -9.8328 2.00000
11 -9.3333 2.00000
12 -9.2601 2.00000
13 -8.8342 2.00000
14 -8.7219 2.00000
15 -8.3676 2.00000
16 -8.0565 2.00000
17 -7.8156 2.00000
18 -7.2459 2.00000
19 -7.1816 2.00000
20 -7.0028 2.00000
21 -6.6951 2.00000
22 -6.3836 2.00001
23 -6.1821 2.00263
24 -5.8955 2.05731
25 -5.8330 1.93730
26 -0.0513 0.00000
27 0.2122 0.00000
28 0.5145 0.00000
29 0.6553 0.00000
30 0.9406 0.00000
31 1.1833 0.00000
32 1.4023 0.00000
33 1.5221 0.00000
34 1.6053 0.00000
35 1.7914 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1555 2.00000
2 -23.8942 2.00000
3 -23.6021 2.00000
4 -23.2660 2.00000
5 -14.0890 2.00000
6 -13.4413 2.00000
7 -12.5868 2.00000
8 -11.5267 2.00000
9 -10.4389 2.00000
10 -9.8333 2.00000
11 -9.3367 2.00000
12 -9.2599 2.00000
13 -8.8337 2.00000
14 -8.7214 2.00000
15 -8.3680 2.00000
16 -8.0576 2.00000
17 -7.8164 2.00000
18 -7.2460 2.00000
19 -7.1822 2.00000
20 -7.0048 2.00000
21 -6.6957 2.00000
22 -6.3858 2.00001
23 -6.1829 2.00259
24 -5.8920 2.05431
25 -5.8386 1.95445
26 0.1326 0.00000
27 0.2744 0.00000
28 0.4990 0.00000
29 0.5861 0.00000
30 0.8768 0.00000
31 1.0181 0.00000
32 1.3233 0.00000
33 1.4149 0.00000
34 1.6234 0.00000
35 1.7164 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.8940 2.00000
3 -23.6021 2.00000
4 -23.2661 2.00000
5 -14.0885 2.00000
6 -13.4413 2.00000
7 -12.5884 2.00000
8 -11.5266 2.00000
9 -10.4352 2.00000
10 -9.8357 2.00000
11 -9.3359 2.00000
12 -9.2635 2.00000
13 -8.8341 2.00000
14 -8.7168 2.00000
15 -8.3693 2.00000
16 -8.0587 2.00000
17 -7.8199 2.00000
18 -7.2436 2.00000
19 -7.1827 2.00000
20 -7.0041 2.00000
21 -6.6950 2.00000
22 -6.3807 2.00001
23 -6.1858 2.00242
24 -5.8968 2.05836
25 -5.8300 1.92709
26 0.0122 0.00000
27 0.2742 0.00000
28 0.4865 0.00000
29 0.6842 0.00000
30 0.9196 0.00000
31 1.0522 0.00000
32 1.1576 0.00000
33 1.5741 0.00000
34 1.6918 0.00000
35 1.7749 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1555 2.00000
2 -23.8941 2.00000
3 -23.6021 2.00000
4 -23.2661 2.00000
5 -14.0890 2.00000
6 -13.4412 2.00000
7 -12.5868 2.00000
8 -11.5266 2.00000
9 -10.4399 2.00000
10 -9.8334 2.00000
11 -9.3336 2.00000
12 -9.2609 2.00000
13 -8.8343 2.00000
14 -8.7223 2.00000
15 -8.3676 2.00000
16 -8.0583 2.00000
17 -7.8159 2.00000
18 -7.2464 2.00000
19 -7.1824 2.00000
20 -7.0038 2.00000
21 -6.6959 2.00000
22 -6.3838 2.00001
23 -6.1831 2.00257
24 -5.8958 2.05761
25 -5.8344 1.94175
26 0.0056 0.00000
27 0.2350 0.00000
28 0.5612 0.00000
29 0.6994 0.00000
30 0.7431 0.00000
31 1.2578 0.00000
32 1.3240 0.00000
33 1.4620 0.00000
34 1.5914 0.00000
35 1.6896 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1553 2.00000
2 -23.8941 2.00000
3 -23.6021 2.00000
4 -23.2661 2.00000
5 -14.0885 2.00000
6 -13.4412 2.00000
7 -12.5884 2.00000
8 -11.5267 2.00000
9 -10.4338 2.00000
10 -9.8358 2.00000
11 -9.3388 2.00000
12 -9.2628 2.00000
13 -8.8333 2.00000
14 -8.7156 2.00000
15 -8.3692 2.00000
16 -8.0591 2.00000
17 -7.8201 2.00000
18 -7.2430 2.00000
19 -7.1827 2.00000
20 -7.0054 2.00000
21 -6.6949 2.00000
22 -6.3823 2.00001
23 -6.1859 2.00242
24 -5.8927 2.05494
25 -5.8344 1.94164
26 0.1897 0.00000
27 0.3232 0.00000
28 0.5301 0.00000
29 0.5984 0.00000
30 0.8231 0.00000
31 1.0528 0.00000
32 1.1946 0.00000
33 1.3847 0.00000
34 1.4481 0.00000
35 1.7205 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.8941 2.00000
3 -23.6021 2.00000
4 -23.2662 2.00000
5 -14.0885 2.00000
6 -13.4412 2.00000
7 -12.5884 2.00000
8 -11.5266 2.00000
9 -10.4348 2.00000
10 -9.8359 2.00000
11 -9.3358 2.00000
12 -9.2640 2.00000
13 -8.8338 2.00000
14 -8.7167 2.00000
15 -8.3687 2.00000
16 -8.0599 2.00000
17 -7.8197 2.00000
18 -7.2432 2.00000
19 -7.1824 2.00000
20 -7.0042 2.00000
21 -6.6948 2.00000
22 -6.3803 2.00001
23 -6.1864 2.00239
24 -5.8965 2.05814
25 -5.8308 1.92987
26 0.0310 0.00000
27 0.3053 0.00000
28 0.5501 0.00000
29 0.6932 0.00000
30 0.8839 0.00000
31 0.9973 0.00000
32 1.3201 0.00000
33 1.4605 0.00000
34 1.5343 0.00000
35 1.6368 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1555 2.00000
2 -23.8942 2.00000
3 -23.6019 2.00000
4 -23.2661 2.00000
5 -14.0890 2.00000
6 -13.4413 2.00000
7 -12.5869 2.00000
8 -11.5267 2.00000
9 -10.4385 2.00000
10 -9.8335 2.00000
11 -9.3366 2.00000
12 -9.2603 2.00000
13 -8.8333 2.00000
14 -8.7211 2.00000
15 -8.3676 2.00000
16 -8.0587 2.00000
17 -7.8163 2.00000
18 -7.2455 2.00000
19 -7.1821 2.00000
20 -7.0051 2.00000
21 -6.6955 2.00000
22 -6.3852 2.00001
23 -6.1831 2.00257
24 -5.8916 2.05393
25 -5.8392 1.95651
26 0.1250 0.00000
27 0.3122 0.00000
28 0.5587 0.00000
29 0.7038 0.00000
30 0.8947 0.00000
31 0.9914 0.00000
32 1.2366 0.00000
33 1.3642 0.00000
34 1.5155 0.00000
35 1.6314 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1550 2.00000
2 -23.8938 2.00000
3 -23.6016 2.00000
4 -23.2657 2.00000
5 -14.0883 2.00000
6 -13.4410 2.00000
7 -12.5881 2.00000
8 -11.5263 2.00000
9 -10.4333 2.00000
10 -9.8357 2.00000
11 -9.3384 2.00000
12 -9.2629 2.00000
13 -8.8325 2.00000
14 -8.7152 2.00000
15 -8.3683 2.00000
16 -8.0599 2.00000
17 -7.8196 2.00000
18 -7.2420 2.00000
19 -7.1816 2.00000
20 -7.0049 2.00000
21 -6.6940 2.00000
22 -6.3812 2.00001
23 -6.1860 2.00241
24 -5.8918 2.05418
25 -5.8347 1.94256
26 0.1733 0.00000
27 0.3506 0.00000
28 0.5823 0.00000
29 0.6285 0.00000
30 0.8973 0.00000
31 1.1076 0.00000
32 1.1962 0.00000
33 1.3486 0.00000
34 1.4732 0.00000
35 1.6166 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
13.669 -16.748 -0.036 -0.018 0.007 0.046 0.022 -0.009
-16.748 20.550 0.046 0.023 -0.009 -0.059 -0.029 0.011
-0.036 0.046 -10.240 0.020 -0.050 12.648 -0.026 0.066
-0.018 0.023 0.020 -10.235 0.059 -0.026 12.640 -0.079
0.007 -0.009 -0.050 0.059 -10.325 0.066 -0.079 12.760
0.046 -0.059 12.648 -0.026 0.066 -15.540 0.035 -0.089
0.022 -0.029 -0.026 12.640 -0.079 0.035 -15.530 0.106
-0.009 0.011 0.066 -0.079 12.760 -0.089 0.106 -15.692
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.126 0.062 -0.024 0.051 0.025 -0.010
0.573 0.138 0.118 0.058 -0.023 0.023 0.012 -0.004
0.126 0.118 2.280 -0.041 0.101 0.288 -0.027 0.068
0.062 0.058 -0.041 2.278 -0.116 -0.027 0.282 -0.082
-0.024 -0.023 0.101 -0.116 2.452 0.068 -0.082 0.405
0.051 0.023 0.288 -0.027 0.068 0.041 -0.008 0.020
0.025 0.012 -0.027 0.282 -0.082 -0.008 0.041 -0.023
-0.010 -0.004 0.068 -0.082 0.405 0.020 -0.023 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 128.73892 1072.68850 -256.91402 -37.00571 -150.99396 -627.27148
Hartree 884.63632 1471.10701 562.30157 -16.57581 -88.84169 -459.04743
E(xc) -204.40671 -203.48657 -204.53979 -0.07442 -0.23704 -0.35379
Local -1601.50456 -3088.43527 -897.85329 44.70374 229.27741 1076.66034
n-local 15.37249 15.74875 16.74526 -0.98155 0.07176 0.57506
augment 7.94025 6.24740 7.96986 0.68594 0.56921 0.21865
Kinetic 759.12029 715.94129 761.61508 9.16286 10.31736 8.89048
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5699343 -2.6558476 -3.1422861 -0.0849643 0.1630559 -0.3281827
in kB -4.1174906 -4.2551388 -5.0344995 -0.1361279 0.2612444 -0.5258069
external PRESSURE = -4.4690429 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
-----------------------------------------------------------------------------------------------
-.485E+02 0.173E+03 0.632E+02 0.514E+02 -.187E+03 -.705E+02 -.290E+01 0.150E+02 0.733E+01 0.529E-03 -.814E-03 -.484E-03
-.517E+02 -.533E+02 0.963E+02 0.378E+02 0.517E+02 -.995E+02 0.139E+02 0.173E+01 0.318E+01 -.314E-03 -.321E-03 -.900E-06
0.677E+02 0.813E+02 -.164E+03 -.652E+02 -.880E+02 0.179E+03 -.252E+01 0.677E+01 -.156E+02 -.415E-04 -.518E-03 -.182E-03
0.546E+02 -.129E+03 0.421E+02 -.265E+02 0.113E+03 -.551E+02 -.281E+02 0.160E+02 0.131E+02 0.573E-03 -.128E-03 -.173E-03
0.937E+02 0.150E+03 0.442E+01 -.959E+02 -.153E+03 -.448E+01 0.236E+01 0.270E+01 -.444E-01 0.732E-03 -.404E-03 -.555E-03
-.162E+03 0.660E+02 0.393E+02 0.165E+03 -.669E+02 -.397E+02 -.383E+01 0.579E+00 0.425E+00 -.460E-03 -.151E-03 -.474E-04
0.857E+02 -.703E+02 -.152E+03 -.871E+02 0.724E+02 0.155E+03 0.132E+01 -.194E+01 -.244E+01 0.432E-04 -.251E-04 0.305E-04
-.525E+02 -.145E+03 0.488E+02 0.533E+02 0.149E+03 -.492E+02 -.626E+00 -.421E+01 0.389E+00 -.584E-04 -.373E-03 0.369E-04
0.422E+01 0.444E+02 -.252E+02 -.394E+01 -.471E+02 0.269E+02 -.290E+00 0.264E+01 -.173E+01 0.261E-04 -.946E-04 -.553E-04
0.412E+02 0.194E+02 0.299E+02 -.435E+02 -.196E+02 -.320E+02 0.230E+01 0.234E+00 0.209E+01 0.137E-04 -.754E-04 -.396E-04
-.293E+02 0.222E+02 0.408E+02 0.305E+02 -.234E+02 -.435E+02 -.120E+01 0.118E+01 0.270E+01 -.711E-05 -.937E-04 0.668E-04
-.439E+02 0.792E+01 -.280E+02 0.460E+02 -.791E+01 0.303E+02 -.209E+01 0.789E-01 -.235E+01 -.140E-04 -.617E-04 -.787E-04
0.460E+02 -.883E+01 -.227E+02 -.489E+02 0.902E+01 0.234E+02 0.301E+01 -.197E+00 -.719E+00 -.100E-03 -.259E-04 0.402E-04
-.148E+02 -.203E+02 -.458E+02 0.166E+02 0.213E+02 0.481E+02 -.182E+01 -.100E+01 -.239E+01 0.521E-04 0.514E-04 0.547E-04
0.178E+02 -.366E+02 0.111E+02 -.208E+02 0.382E+02 -.107E+02 0.274E+01 -.155E+01 -.470E+00 0.975E-04 0.948E-04 0.574E-05
-.176E+02 -.198E+02 0.388E+02 0.187E+02 0.205E+02 -.417E+02 -.103E+01 -.638E+00 0.286E+01 -.301E-05 0.683E-04 0.421E-04
-.318E+02 -.262E+02 -.200E+02 0.339E+02 0.273E+02 0.223E+02 -.200E+01 -.107E+01 -.215E+01 -.102E-03 0.365E-04 -.674E-04
0.576E+02 -.846E+02 0.355E+02 -.617E+02 0.911E+02 -.384E+02 0.404E+01 -.658E+01 0.315E+01 0.158E-04 0.160E-03 -.443E-04
-----------------------------------------------------------------------------------------------
0.167E+02 -.297E+02 -.740E+01 -.995E-13 0.426E-13 0.213E-13 -.167E+02 0.297E+02 0.741E+01 0.982E-03 -.268E-02 -.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66287 2.50572 4.87951 -0.034165 0.115583 0.008976
5.40972 4.98428 4.13209 -0.019117 0.067102 -0.015784
2.96785 3.51237 6.77237 -0.012556 0.033756 0.058361
2.91655 5.90966 5.67875 -0.053146 -0.025477 0.071820
3.25795 2.30330 5.71162 0.105778 -0.122435 -0.105475
5.91825 3.46634 4.42645 -0.147853 -0.235637 0.026111
2.56117 5.07582 7.06222 -0.110922 0.167858 -0.043366
5.58280 6.61195 3.98507 0.171101 -0.004658 -0.051880
3.38911 1.05854 6.51670 -0.007969 -0.013884 -0.040280
2.15080 2.19319 4.71356 0.035791 0.041360 0.059077
6.48277 2.91102 3.16804 0.010983 -0.059744 0.002080
6.91543 3.44225 5.53264 0.059156 0.090187 0.006403
1.10689 5.17668 7.40405 0.100445 -0.016701 -0.041752
3.41482 5.54890 8.18902 -0.044264 -0.040363 -0.051514
4.31042 7.32697 4.18170 -0.205905 0.083672 -0.090120
6.08411 6.91430 2.61634 0.088054 0.008663 -0.065985
6.54210 7.11134 5.00350 0.145171 0.025977 0.072106
2.42723 6.67257 5.33695 -0.080580 -0.115260 0.201222
-----------------------------------------------------------------------------------
total drift: 0.001498 -0.006216 0.006802
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2634670595 eV
energy without entropy= -90.2891848342 energy(sigma->0) = -90.27203965
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.213
2 1.231 2.985 0.004 4.221
3 1.234 2.982 0.005 4.220
4 1.240 2.960 0.010 4.209
5 0.670 0.954 0.309 1.933
6 0.669 0.959 0.314 1.942
7 0.671 0.956 0.300 1.928
8 0.687 0.985 0.208 1.880
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.154
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
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): 160.416
User time (sec): 159.580
System time (sec): 0.836
Elapsed time (sec): 160.535
Maximum memory used (kb): 890940.
Average memory used (kb): N/A
Minor page faults: 176730
Major page faults: 0
Voluntary context switches: 2761