./iterations/neb0_image01_iter39_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 2024.09.29 22:17:13
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 0.472- 6 1.64 5 1.64
2 0.551 0.476 0.369- 6 1.64 8 1.64
3 0.334 0.380 0.658- 5 1.64 7 1.64
4 0.270 0.644 0.620- 18 0.96 7 1.65
5 0.328 0.249 0.559- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.267 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.530 0.639 0.373- 15 1.49 16 1.50 17 1.50 2 1.64
9 0.319 0.125 0.640- 5 1.48
10 0.214 0.260 0.464- 5 1.49
11 0.672 0.254 0.328- 6 1.48
12 0.684 0.353 0.551- 6 1.49
13 0.122 0.492 0.745- 7 1.48
14 0.341 0.540 0.850- 7 1.49
15 0.388 0.673 0.345- 8 1.49
16 0.617 0.704 0.271- 8 1.50
17 0.563 0.689 0.511- 8 1.50
18 0.344 0.706 0.618- 4 0.96
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)
0.467584210 0.241280900 0.472343220
0.551102720 0.475712470 0.368736800
0.333998330 0.379695480 0.658350360
0.270081620 0.644295530 0.620386610
0.328420850 0.249270950 0.558869490
0.598268340 0.331373960 0.431176930
0.266598950 0.514791430 0.723188330
0.530090830 0.638731080 0.373442440
0.318787760 0.125239720 0.639863430
0.214311800 0.260282120 0.464452110
0.671954960 0.254288810 0.328167260
0.683598520 0.352653480 0.551376950
0.121962790 0.492370680 0.745360800
0.341288370 0.540108250 0.849518600
0.388101500 0.672753350 0.345479500
0.617108710 0.704374950 0.270764890
0.562669530 0.689240410 0.511233120
0.344156340 0.706054370 0.618347160
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)
0.46758421 0.24128090 0.47234322
0.55110272 0.47571247 0.36873680
0.33399833 0.37969548 0.65835036
0.27008162 0.64429553 0.62038661
0.32842085 0.24927095 0.55886949
0.59826834 0.33137396 0.43117693
0.26659895 0.51479143 0.72318833
0.53009083 0.63873108 0.37344244
0.31878776 0.12523972 0.63986343
0.21431180 0.26028212 0.46445211
0.67195496 0.25428881 0.32816726
0.68359852 0.35265348 0.55137695
0.12196279 0.49237068 0.74536080
0.34128837 0.54010825 0.84951860
0.38810150 0.67275335 0.34547950
0.61710871 0.70437495 0.27076489
0.56266953 0.68924041 0.51123312
0.34415634 0.70605437 0.61834716
position of ions in cartesian coordinates (Angst):
4.67584210 2.41280900 4.72343220
5.51102720 4.75712470 3.68736800
3.33998330 3.79695480 6.58350360
2.70081620 6.44295530 6.20386610
3.28420850 2.49270950 5.58869490
5.98268340 3.31373960 4.31176930
2.66598950 5.14791430 7.23188330
5.30090830 6.38731080 3.73442440
3.18787760 1.25239720 6.39863430
2.14311800 2.60282120 4.64452110
6.71954960 2.54288810 3.28167260
6.83598520 3.52653480 5.51376950
1.21962790 4.92370680 7.45360800
3.41288370 5.40108250 8.49518600
3.88101500 6.72753350 3.45479500
6.17108710 7.04374950 2.70764890
5.62669530 6.89240410 5.11233120
3.44156340 7.06054370 6.18347160
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
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 : 624
total energy-change (2. order) : 0.3669315E+03 (-0.1430068E+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 = 879.48998542
-Hartree energ DENC = -2673.40105423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89634584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00391175
eigenvalues EBANDS = -271.77465586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.93152741 eV
energy without entropy = 366.93543916 energy(sigma->0) = 366.93283133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3634330E+03 (-0.3500191E+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 = 879.48998542
-Hartree energ DENC = -2673.40105423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89634584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00223451
eigenvalues EBANDS = -635.21377605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49855349 eV
energy without entropy = 3.49631897 energy(sigma->0) = 3.49780865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9913197E+02 (-0.9878963E+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 = 879.48998542
-Hartree energ DENC = -2673.40105423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89634584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02110835
eigenvalues EBANDS = -734.36462277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63341940 eV
energy without entropy = -95.65452775 energy(sigma->0) = -95.64045551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4575806E+01 (-0.4565905E+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 = 879.48998542
-Hartree energ DENC = -2673.40105423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89634584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02789185
eigenvalues EBANDS = -738.94721191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20922503 eV
energy without entropy = -100.23711688 energy(sigma->0) = -100.21852232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9091681E-01 (-0.9086283E-01)
number of electron 50.0000101 magnetization
augmentation part 2.6758094 magnetization
Broyden mixing:
rms(total) = 0.22254E+01 rms(broyden)= 0.22244E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2673.40105423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89634584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02741029
eigenvalues EBANDS = -739.03764716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30014184 eV
energy without entropy = -100.32755213 energy(sigma->0) = -100.30927860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8634499E+01 (-0.3107031E+01)
number of electron 50.0000085 magnetization
augmentation part 2.1132435 magnetization
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11701E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2776.43349444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66122442
PAW double counting = 3108.82363236 -3047.24387550
entropy T*S EENTRO = 0.01921768
eigenvalues EBANDS = -632.61748352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66564239 eV
energy without entropy = -91.68486006 energy(sigma->0) = -91.67204828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8190150E+00 (-0.1842144E+00)
number of electron 50.0000083 magnetization
augmentation part 2.0257504 magnetization
Broyden mixing:
rms(total) = 0.48345E+00 rms(broyden)= 0.48338E+00
rms(prec ) = 0.58990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.1409 1.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2802.70029611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75694308
PAW double counting = 4741.21929506 -4679.75485026
entropy T*S EENTRO = 0.01795840
eigenvalues EBANDS = -607.51081418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84662739 eV
energy without entropy = -90.86458579 energy(sigma->0) = -90.85261353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3815154E+00 (-0.5603902E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0489394 magnetization
Broyden mixing:
rms(total) = 0.16806E+00 rms(broyden)= 0.16804E+00
rms(prec ) = 0.22890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2065 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2817.68772392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99447123
PAW double counting = 5455.61361440 -5394.15278589
entropy T*S EENTRO = 0.01727452
eigenvalues EBANDS = -593.37509898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46511203 eV
energy without entropy = -90.48238655 energy(sigma->0) = -90.47087020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8614961E-01 (-0.1372579E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0522471 magnetization
Broyden mixing:
rms(total) = 0.42870E-01 rms(broyden)= 0.42847E-01
rms(prec ) = 0.85372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
2.3689 1.1080 1.1080 1.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2833.80424439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03073966
PAW double counting = 5766.44315111 -5705.03897484
entropy T*S EENTRO = 0.01713268
eigenvalues EBANDS = -578.15190325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37896242 eV
energy without entropy = -90.39609510 energy(sigma->0) = -90.38467331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5758620E-02 (-0.4524902E-02)
number of electron 50.0000083 magnetization
augmentation part 2.0414088 magnetization
Broyden mixing:
rms(total) = 0.31559E-01 rms(broyden)= 0.31546E-01
rms(prec ) = 0.53983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
2.2881 2.2881 0.9090 1.1163 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2842.51302442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39479378
PAW double counting = 5801.20026428 -5739.81049392
entropy T*S EENTRO = 0.01689155
eigenvalues EBANDS = -569.78677169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37320380 eV
energy without entropy = -90.39009535 energy(sigma->0) = -90.37883432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3851125E-02 (-0.6747455E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0435109 magnetization
Broyden mixing:
rms(total) = 0.14228E-01 rms(broyden)= 0.14226E-01
rms(prec ) = 0.32565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
2.6786 1.9648 1.0611 1.1220 1.2256 1.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2843.67109011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35220866
PAW double counting = 5749.43188443 -5688.00989296
entropy T*S EENTRO = 0.01675208
eigenvalues EBANDS = -568.62205363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37705492 eV
energy without entropy = -90.39380700 energy(sigma->0) = -90.38263895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3459898E-02 (-0.6675753E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0478174 magnetization
Broyden mixing:
rms(total) = 0.12524E-01 rms(broyden)= 0.12513E-01
rms(prec ) = 0.22822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
2.6949 2.5537 0.9523 1.1304 1.1304 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2846.03169059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42029250
PAW double counting = 5747.19066829 -5685.75553318
entropy T*S EENTRO = 0.01669051
eigenvalues EBANDS = -566.34607896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38051482 eV
energy without entropy = -90.39720533 energy(sigma->0) = -90.38607832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.2738934E-02 (-0.1283274E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0468982 magnetization
Broyden mixing:
rms(total) = 0.75863E-02 rms(broyden)= 0.75855E-02
rms(prec ) = 0.14654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6644
3.4300 2.5193 2.0705 0.9306 1.0883 1.0883 1.0941 1.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2846.92496844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40675245
PAW double counting = 5728.23621327 -5666.79793639
entropy T*S EENTRO = 0.01667955
eigenvalues EBANDS = -565.44513081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38325376 eV
energy without entropy = -90.39993330 energy(sigma->0) = -90.38881361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2957450E-02 (-0.1390598E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0454489 magnetization
Broyden mixing:
rms(total) = 0.56670E-02 rms(broyden)= 0.56637E-02
rms(prec ) = 0.90998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
4.3723 2.4961 2.3460 1.1384 1.1384 1.0516 0.8971 0.9970 0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2848.38044196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44261471
PAW double counting = 5739.20719064 -5677.76981925
entropy T*S EENTRO = 0.01663072
eigenvalues EBANDS = -564.02752268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38621121 eV
energy without entropy = -90.40284192 energy(sigma->0) = -90.39175478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2151059E-02 (-0.3782524E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0444398 magnetization
Broyden mixing:
rms(total) = 0.42701E-02 rms(broyden)= 0.42687E-02
rms(prec ) = 0.63698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7645
5.1113 2.6597 2.3378 1.0718 1.0718 1.3940 1.0771 1.0771 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2848.87501232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45490548
PAW double counting = 5743.54927727 -5682.11480836
entropy T*S EENTRO = 0.01660643
eigenvalues EBANDS = -563.54446739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38836227 eV
energy without entropy = -90.40496870 energy(sigma->0) = -90.39389774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1337155E-02 (-0.6423475E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0461284 magnetization
Broyden mixing:
rms(total) = 0.33203E-02 rms(broyden)= 0.33166E-02
rms(prec ) = 0.46868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8495
5.7624 2.9460 2.6234 1.7394 1.0199 1.0199 1.1490 1.1490 1.1151 0.9669
0.8537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2848.83609829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44258741
PAW double counting = 5738.53551629 -5677.09710966
entropy T*S EENTRO = 0.01658774
eigenvalues EBANDS = -563.57631953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38969942 eV
energy without entropy = -90.40628716 energy(sigma->0) = -90.39522867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.8251446E-03 (-0.1567725E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0462016 magnetization
Broyden mixing:
rms(total) = 0.20453E-02 rms(broyden)= 0.20447E-02
rms(prec ) = 0.26523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8250
6.3249 2.9696 2.4524 2.0529 1.0015 1.0015 1.1269 1.1269 1.0223 1.0223
0.9525 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2848.89867680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44170432
PAW double counting = 5740.13841667 -5678.70013375
entropy T*S EENTRO = 0.01658462
eigenvalues EBANDS = -563.51355625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39052457 eV
energy without entropy = -90.40710918 energy(sigma->0) = -90.39605277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1606988E-03 (-0.3943396E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0461232 magnetization
Broyden mixing:
rms(total) = 0.12533E-02 rms(broyden)= 0.12529E-02
rms(prec ) = 0.16975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
6.7339 3.4048 2.4703 2.4703 1.5832 1.0143 1.0143 1.1411 1.1411 1.0667
1.0667 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2848.85573450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43893467
PAW double counting = 5739.56214278 -5678.12361271
entropy T*S EENTRO = 0.01658440
eigenvalues EBANDS = -563.55413652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39068526 eV
energy without entropy = -90.40726967 energy(sigma->0) = -90.39621340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2621446E-03 (-0.5396944E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0457097 magnetization
Broyden mixing:
rms(total) = 0.47374E-03 rms(broyden)= 0.47268E-03
rms(prec ) = 0.66229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9177
7.3108 3.9915 2.6330 2.2877 1.6416 0.9916 0.9916 1.0881 1.0881 1.0753
1.0753 0.9631 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2848.86998779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43994686
PAW double counting = 5741.67497697 -5680.23686207
entropy T*S EENTRO = 0.01658106
eigenvalues EBANDS = -563.54073905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39094741 eV
energy without entropy = -90.40752847 energy(sigma->0) = -90.39647443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3040239E-04 (-0.3911856E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0456813 magnetization
Broyden mixing:
rms(total) = 0.49040E-03 rms(broyden)= 0.49030E-03
rms(prec ) = 0.63420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
7.4283 4.0615 2.6447 2.0592 2.0592 1.0371 1.0371 1.1860 1.1860 1.1932
1.1932 0.9680 0.9680 0.9519 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2848.86665993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43987015
PAW double counting = 5741.62842776 -5680.19040850
entropy T*S EENTRO = 0.01658037
eigenvalues EBANDS = -563.54392429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39097781 eV
energy without entropy = -90.40755819 energy(sigma->0) = -90.39650460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.4689945E-04 (-0.7538018E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0457142 magnetization
Broyden mixing:
rms(total) = 0.38190E-03 rms(broyden)= 0.38172E-03
rms(prec ) = 0.49065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
7.7323 4.6313 2.7449 2.7449 2.0270 1.5479 1.0136 1.0136 1.1464 1.1464
1.1381 1.1381 0.9105 0.9105 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2848.86241423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43998771
PAW double counting = 5740.94684734 -5679.50895918
entropy T*S EENTRO = 0.01657985
eigenvalues EBANDS = -563.54820282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39102471 eV
energy without entropy = -90.40760456 energy(sigma->0) = -90.39655133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1753581E-04 (-0.3495061E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0457425 magnetization
Broyden mixing:
rms(total) = 0.25289E-03 rms(broyden)= 0.25284E-03
rms(prec ) = 0.31760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
7.7957 4.7203 2.7768 2.7768 2.1085 1.7873 1.0417 1.0417 1.0953 1.0953
1.1102 1.1102 0.9555 0.9555 0.8864 0.8864 0.8086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2848.84937500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43932369
PAW double counting = 5740.50395269 -5679.06598003
entropy T*S EENTRO = 0.01657865
eigenvalues EBANDS = -563.56067886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39104225 eV
energy without entropy = -90.40762090 energy(sigma->0) = -90.39656846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2320523E-05 (-0.2619484E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0457425 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.48998542
-Hartree energ DENC = -2848.84715041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43915395
PAW double counting = 5740.47265327 -5679.03460354
entropy T*S EENTRO = 0.01657722
eigenvalues EBANDS = -563.56281168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39104457 eV
energy without entropy = -90.40762179 energy(sigma->0) = -90.39657031
--------------------------------------------------------------------------------------------------------
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 -79.6524 2 -79.7134 3 -79.6935 4 -79.6449 5 -93.1100
6 -93.0853 7 -92.9873 8 -92.8260 9 -39.6891 10 -39.6605
11 -39.6195 12 -39.6048 13 -39.5780 14 -39.6400 15 -39.6840
16 -39.7459 17 -39.8168 18 -44.0247
E-fermi : -5.7792 XC(G=0): -2.6506 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2265 2.00000
2 -24.0200 2.00000
3 -23.6803 2.00000
4 -23.3499 2.00000
5 -14.0883 2.00000
6 -13.4798 2.00000
7 -12.6447 2.00000
8 -11.6091 2.00000
9 -10.5426 2.00000
10 -9.8020 2.00000
11 -9.4536 2.00000
12 -9.3201 2.00000
13 -8.9830 2.00000
14 -8.5900 2.00000
15 -8.4739 2.00000
16 -8.1972 2.00000
17 -7.8986 2.00000
18 -7.6709 2.00000
19 -7.1026 2.00000
20 -6.9187 2.00000
21 -6.7305 2.00000
22 -6.5306 2.00000
23 -6.3369 2.00058
24 -6.1795 2.01593
25 -5.9412 1.98500
26 -0.0003 0.00000
27 0.0252 0.00000
28 0.5630 0.00000
29 0.6511 0.00000
30 0.7177 0.00000
31 1.1489 0.00000
32 1.3849 0.00000
33 1.5441 0.00000
34 1.6399 0.00000
35 1.7163 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2271 2.00000
2 -24.0206 2.00000
3 -23.6807 2.00000
4 -23.3504 2.00000
5 -14.0885 2.00000
6 -13.4800 2.00000
7 -12.6452 2.00000
8 -11.6095 2.00000
9 -10.5422 2.00000
10 -9.8019 2.00000
11 -9.4558 2.00000
12 -9.3208 2.00000
13 -8.9830 2.00000
14 -8.5904 2.00000
15 -8.4736 2.00000
16 -8.1973 2.00000
17 -7.8997 2.00000
18 -7.6713 2.00000
19 -7.1050 2.00000
20 -6.9201 2.00000
21 -6.7314 2.00000
22 -6.5317 2.00000
23 -6.3388 2.00055
24 -6.1752 2.01706
25 -5.9453 1.99491
26 0.0162 0.00000
27 0.1484 0.00000
28 0.5710 0.00000
29 0.6706 0.00000
30 0.7619 0.00000
31 0.9657 0.00000
32 1.3036 0.00000
33 1.4472 0.00000
34 1.6841 0.00000
35 1.7018 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2271 2.00000
2 -24.0206 2.00000
3 -23.6807 2.00000
4 -23.3504 2.00000
5 -14.0880 2.00000
6 -13.4798 2.00000
7 -12.6469 2.00000
8 -11.6098 2.00000
9 -10.5397 2.00000
10 -9.8022 2.00000
11 -9.4538 2.00000
12 -9.3229 2.00000
13 -8.9826 2.00000
14 -8.5894 2.00000
15 -8.4786 2.00000
16 -8.1988 2.00000
17 -7.9017 2.00000
18 -7.6706 2.00000
19 -7.1015 2.00000
20 -6.9204 2.00000
21 -6.7271 2.00000
22 -6.5358 2.00000
23 -6.3348 2.00061
24 -6.1800 2.01580
25 -5.9357 1.97083
26 -0.0141 0.00000
27 0.0605 0.00000
28 0.5080 0.00000
29 0.6684 0.00000
30 0.9448 0.00000
31 0.9904 0.00000
32 1.1422 0.00000
33 1.5092 0.00000
34 1.5813 0.00000
35 1.7241 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2271 2.00000
2 -24.0205 2.00000
3 -23.6807 2.00000
4 -23.3503 2.00000
5 -14.0886 2.00000
6 -13.4798 2.00000
7 -12.6452 2.00000
8 -11.6098 2.00000
9 -10.5424 2.00000
10 -9.8027 2.00000
11 -9.4550 2.00000
12 -9.3206 2.00000
13 -8.9827 2.00000
14 -8.5892 2.00000
15 -8.4744 2.00000
16 -8.1985 2.00000
17 -7.8995 2.00000
18 -7.6716 2.00000
19 -7.1046 2.00000
20 -6.9173 2.00000
21 -6.7305 2.00000
22 -6.5317 2.00000
23 -6.3390 2.00055
24 -6.1804 2.01570
25 -5.9424 1.98787
26 0.0199 0.00000
27 0.1579 0.00000
28 0.4744 0.00000
29 0.7067 0.00000
30 0.7671 0.00000
31 1.0113 0.00000
32 1.2663 0.00000
33 1.4142 0.00000
34 1.6416 0.00000
35 1.7265 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2271 2.00000
2 -24.0206 2.00000
3 -23.6807 2.00000
4 -23.3503 2.00000
5 -14.0879 2.00000
6 -13.4797 2.00000
7 -12.6470 2.00000
8 -11.6095 2.00000
9 -10.5390 2.00000
10 -9.8017 2.00000
11 -9.4556 2.00000
12 -9.3231 2.00000
13 -8.9820 2.00000
14 -8.5892 2.00000
15 -8.4779 2.00000
16 -8.1982 2.00000
17 -7.9023 2.00000
18 -7.6705 2.00000
19 -7.1034 2.00000
20 -6.9211 2.00000
21 -6.7271 2.00000
22 -6.5362 2.00000
23 -6.3360 2.00059
24 -6.1747 2.01719
25 -5.9392 1.98012
26 0.0065 0.00000
27 0.1387 0.00000
28 0.5910 0.00000
29 0.7061 0.00000
30 0.8490 0.00000
31 1.0452 0.00000
32 1.2088 0.00000
33 1.3010 0.00000
34 1.5637 0.00000
35 1.5970 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2269 2.00000
2 -24.0205 2.00000
3 -23.6807 2.00000
4 -23.3505 2.00000
5 -14.0880 2.00000
6 -13.4795 2.00000
7 -12.6471 2.00000
8 -11.6099 2.00000
9 -10.5392 2.00000
10 -9.8026 2.00000
11 -9.4548 2.00000
12 -9.3230 2.00000
13 -8.9817 2.00000
14 -8.5881 2.00000
15 -8.4787 2.00000
16 -8.1994 2.00000
17 -7.9022 2.00000
18 -7.6709 2.00000
19 -7.1026 2.00000
20 -6.9184 2.00000
21 -6.7263 2.00000
22 -6.5363 2.00000
23 -6.3361 2.00059
24 -6.1799 2.01581
25 -5.9356 1.97047
26 0.0538 0.00000
27 0.1109 0.00000
28 0.4966 0.00000
29 0.7087 0.00000
30 0.8318 0.00000
31 1.0338 0.00000
32 1.1429 0.00000
33 1.4145 0.00000
34 1.4879 0.00000
35 1.7307 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2269 2.00000
2 -24.0206 2.00000
3 -23.6806 2.00000
4 -23.3504 2.00000
5 -14.0886 2.00000
6 -13.4798 2.00000
7 -12.6453 2.00000
8 -11.6097 2.00000
9 -10.5416 2.00000
10 -9.8021 2.00000
11 -9.4566 2.00000
12 -9.3208 2.00000
13 -8.9822 2.00000
14 -8.5891 2.00000
15 -8.4737 2.00000
16 -8.1979 2.00000
17 -7.9002 2.00000
18 -7.6715 2.00000
19 -7.1063 2.00000
20 -6.9181 2.00000
21 -6.7302 2.00000
22 -6.5323 2.00000
23 -6.3401 2.00053
24 -6.1751 2.01708
25 -5.9456 1.99541
26 0.0294 0.00000
27 0.2496 0.00000
28 0.6145 0.00000
29 0.6675 0.00000
30 0.8392 0.00000
31 0.9723 0.00000
32 1.2015 0.00000
33 1.3093 0.00000
34 1.4661 0.00000
35 1.5770 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2266 2.00000
2 -24.0202 2.00000
3 -23.6803 2.00000
4 -23.3500 2.00000
5 -14.0878 2.00000
6 -13.4794 2.00000
7 -12.6468 2.00000
8 -11.6094 2.00000
9 -10.5383 2.00000
10 -9.8017 2.00000
11 -9.4562 2.00000
12 -9.3229 2.00000
13 -8.9808 2.00000
14 -8.5875 2.00000
15 -8.4775 2.00000
16 -8.1985 2.00000
17 -7.9023 2.00000
18 -7.6701 2.00000
19 -7.1039 2.00000
20 -6.9186 2.00000
21 -6.7256 2.00000
22 -6.5365 2.00000
23 -6.3367 2.00058
24 -6.1742 2.01734
25 -5.9388 1.97887
26 0.0586 0.00000
27 0.1887 0.00000
28 0.5880 0.00000
29 0.6402 0.00000
30 0.9501 0.00000
31 1.1204 0.00000
32 1.1734 0.00000
33 1.3114 0.00000
34 1.5134 0.00000
35 1.5566 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
13.672 -16.752 -0.047 -0.022 0.004 0.059 0.028 -0.005
-16.752 20.555 0.059 0.028 -0.005 -0.075 -0.035 0.007
-0.047 0.059 -10.243 0.011 -0.037 12.651 -0.014 0.049
-0.022 0.028 0.011 -10.243 0.060 -0.014 12.651 -0.080
0.004 -0.005 -0.037 0.060 -10.339 0.049 -0.080 12.780
0.059 -0.075 12.651 -0.014 0.049 -15.545 0.019 -0.066
0.028 -0.035 -0.014 12.651 -0.080 0.019 -15.545 0.107
-0.005 0.007 0.049 -0.080 12.780 -0.066 0.107 -15.718
total augmentation occupancy for first ion, spin component: 1
3.014 0.574 0.163 0.075 -0.014 0.066 0.030 -0.006
0.574 0.141 0.151 0.071 -0.014 0.030 0.014 -0.002
0.163 0.151 2.274 -0.020 0.072 0.283 -0.014 0.050
0.075 0.071 -0.020 2.288 -0.120 -0.014 0.286 -0.082
-0.014 -0.014 0.072 -0.120 2.465 0.050 -0.082 0.414
0.066 0.030 0.283 -0.014 0.050 0.040 -0.004 0.014
0.030 0.014 -0.014 0.286 -0.082 -0.004 0.041 -0.023
-0.006 -0.002 0.050 -0.082 0.414 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -7.11976 1006.58433 -119.97664 -59.97685 -29.60442 -579.56893
Hartree 732.87137 1416.93063 699.06545 -61.31241 -14.01543 -424.42127
E(xc) -204.26258 -203.48027 -204.51138 0.08966 -0.01356 -0.28771
Local -1304.72937 -2973.07037 -1176.17215 130.34445 41.99929 993.27321
n-local 17.09977 16.32725 15.71870 0.06682 -0.71385 -0.06960
augment 7.18489 6.31428 8.34126 -0.64687 0.18412 0.35317
Kinetic 749.20001 719.58085 767.02978 -8.09416 2.48678 10.35802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2226181 -3.2802325 -2.9719279 0.4706439 0.3229336 -0.3631083
in kB -3.5610284 -5.2555141 -4.7615556 0.7540550 0.5173969 -0.5817638
external PRESSURE = -4.5260327 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.186E+03 0.639E+02 0.332E+02 -.205E+03 -.728E+02 -.177E+01 0.190E+02 0.895E+01 -.134E-03 -.342E-03 0.302E-03
-.599E+02 -.437E+02 0.134E+03 0.547E+02 0.394E+02 -.147E+03 0.525E+01 0.425E+01 0.135E+02 0.424E-03 0.412E-03 0.291E-03
0.128E+02 0.473E+02 -.126E+03 0.137E+01 -.481E+02 0.134E+03 -.142E+02 0.682E+00 -.738E+01 -.587E-03 -.331E-03 0.735E-04
0.109E+03 -.151E+03 0.235E+02 -.141E+03 0.151E+03 -.427E+02 0.316E+02 0.305E+00 0.193E+02 -.637E-03 0.612E-03 0.170E-03
0.119E+03 0.132E+03 -.224E+01 -.122E+03 -.134E+03 0.168E+01 0.266E+01 0.218E+01 0.547E+00 -.509E-03 -.608E-03 0.659E-04
-.163E+03 0.614E+02 0.195E+02 0.167E+03 -.629E+02 -.187E+02 -.357E+01 0.160E+01 -.837E+00 0.756E-03 -.999E-03 0.474E-03
0.762E+02 -.268E+02 -.147E+03 -.783E+02 0.279E+02 0.151E+03 0.196E+01 -.917E+00 -.322E+01 -.385E-03 0.899E-03 0.110E-04
-.226E+02 -.144E+03 0.458E+02 0.215E+02 0.148E+03 -.457E+02 0.110E+01 -.333E+01 -.330E-01 -.196E-03 0.149E-02 0.757E-04
0.123E+02 0.428E+02 -.249E+02 -.126E+02 -.455E+02 0.267E+02 0.206E+00 0.267E+01 -.174E+01 -.581E-04 -.673E-04 0.101E-04
0.445E+02 0.123E+02 0.286E+02 -.470E+02 -.120E+02 -.307E+02 0.244E+01 -.227E+00 0.204E+01 -.245E-04 -.599E-04 0.701E-04
-.340E+02 0.272E+02 0.325E+02 0.356E+02 -.288E+02 -.348E+02 -.160E+01 0.169E+01 0.223E+01 0.595E-04 -.950E-04 0.867E-06
-.422E+02 0.201E+01 -.315E+02 0.440E+02 -.149E+01 0.341E+02 -.181E+01 -.423E+00 -.254E+01 0.764E-04 -.487E-04 0.545E-04
0.483E+02 0.293E+01 -.207E+02 -.516E+02 -.346E+01 0.213E+02 0.315E+01 0.450E+00 -.478E+00 -.100E-04 0.379E-04 0.172E-04
-.125E+02 -.111E+02 -.468E+02 0.141E+02 0.117E+02 0.494E+02 -.157E+01 -.503E+00 -.269E+01 -.301E-04 0.619E-04 0.466E-04
0.298E+02 -.236E+02 0.230E+02 -.329E+02 0.242E+02 -.236E+02 0.303E+01 -.717E+00 0.574E+00 0.445E-04 0.100E-03 0.234E-04
-.239E+02 -.263E+02 0.292E+02 0.256E+02 0.276E+02 -.312E+02 -.178E+01 -.136E+01 0.213E+01 -.392E-04 0.887E-04 0.865E-05
-.213E+02 -.289E+02 -.245E+02 0.221E+02 0.300E+02 0.271E+02 -.686E+00 -.992E+00 -.273E+01 -.414E-04 0.891E-04 -.135E-04
-.589E+02 -.767E+02 -.326E+01 0.655E+02 0.823E+02 0.294E+01 -.637E+01 -.558E+01 0.353E+00 -.394E-03 -.212E-03 0.387E-04
-----------------------------------------------------------------------------------------------
-.180E+02 -.188E+02 -.279E+02 -.426E-13 -.142E-13 0.151E-13 0.180E+02 0.188E+02 0.280E+02 -.169E-02 0.102E-02 0.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67584 2.41281 4.72343 -0.029403 -0.050978 -0.003041
5.51103 4.75712 3.68737 0.091241 -0.103596 -0.032002
3.33998 3.79695 6.58350 -0.008382 -0.052562 -0.024043
2.70082 6.44296 6.20387 -0.207753 -0.190135 0.087061
3.28421 2.49271 5.58869 0.021431 0.022469 -0.010707
5.98268 3.31374 4.31177 0.066440 0.059496 -0.035112
2.66599 5.14791 7.23188 -0.069496 0.123761 -0.005311
5.30091 6.38731 3.73442 0.011854 0.052023 0.035005
3.18788 1.25240 6.39863 -0.000061 -0.024275 0.063762
2.14312 2.60282 4.64452 -0.076811 0.034065 -0.030756
6.71955 2.54289 3.28167 -0.005953 0.040381 -0.093038
6.83599 3.52653 5.51377 -0.017005 0.091501 0.033858
1.21963 4.92371 7.45361 -0.085202 -0.081137 0.041306
3.41288 5.40108 8.49519 0.012126 0.086236 -0.028061
3.88101 6.72753 3.45480 -0.042654 -0.032847 -0.065903
6.17109 7.04375 2.70765 0.003242 -0.065601 0.136698
5.62670 6.89240 5.11233 0.064881 0.032435 -0.100955
3.44156 7.06054 6.18347 0.271505 0.058766 0.031239
-----------------------------------------------------------------------------------
total drift: -0.007986 -0.006160 0.013792
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3910445667 eV
energy without entropy= -90.4076217876 energy(sigma->0) = -90.39657031
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.217
2 1.231 2.979 0.004 4.215
3 1.235 2.978 0.005 4.217
4 1.244 2.951 0.010 4.205
5 0.672 0.961 0.308 1.941
6 0.671 0.959 0.309 1.938
7 0.673 0.962 0.302 1.937
8 0.686 0.975 0.205 1.866
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.181
User time (sec): 163.301
System time (sec): 0.880
Elapsed time (sec): 164.552
Maximum memory used (kb): 889800.
Average memory used (kb): N/A
Minor page faults: 128376
Major page faults: 0
Voluntary context switches: 4549