./iterations/neb0_image01_iter9_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 20:52:30
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 0.245 0.471- 6 1.64 5 1.64
2 0.563 0.475 0.365- 8 1.66 6 1.66
3 0.331 0.379 0.658- 7 1.64 5 1.65
4 0.271 0.642 0.633- 18 1.02 7 1.61
5 0.327 0.251 0.556- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.329 0.432- 11 1.49 12 1.49 1 1.64 2 1.66
7 0.267 0.513 0.729- 14 1.49 13 1.50 4 1.61 3 1.64
8 0.524 0.636 0.370- 16 1.49 15 1.49 17 1.51 2 1.66
9 0.316 0.127 0.638- 5 1.48
10 0.214 0.265 0.461- 5 1.49
11 0.676 0.249 0.330- 6 1.49
12 0.685 0.351 0.555- 6 1.49
13 0.121 0.487 0.749- 7 1.50
14 0.342 0.531 0.856- 7 1.49
15 0.388 0.685 0.334- 8 1.49
16 0.613 0.704 0.272- 8 1.49
17 0.559 0.690 0.506- 8 1.51
18 0.343 0.714 0.615- 4 1.02
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)
0.467751810 0.244505190 0.471329370
0.562595660 0.475311270 0.365145200
0.331344940 0.379390840 0.658285760
0.271409470 0.642354200 0.633204190
0.327182040 0.250500500 0.555822470
0.602553530 0.328511310 0.432144370
0.266924240 0.512910020 0.728677150
0.524205030 0.636285170 0.370214240
0.316376560 0.127266440 0.637558260
0.213792710 0.265188110 0.460988180
0.675565990 0.248861470 0.330034330
0.684802840 0.350585980 0.554597950
0.120782450 0.487312470 0.748682350
0.341593440 0.530566360 0.856202630
0.388221100 0.685162580 0.334245970
0.613068170 0.704381540 0.272234640
0.559200360 0.689856570 0.506481480
0.342715790 0.713567930 0.615209460
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)
0.46775181 0.24450519 0.47132937
0.56259566 0.47531127 0.36514520
0.33134494 0.37939084 0.65828576
0.27140947 0.64235420 0.63320419
0.32718204 0.25050050 0.55582247
0.60255353 0.32851131 0.43214437
0.26692424 0.51291002 0.72867715
0.52420503 0.63628517 0.37021424
0.31637656 0.12726644 0.63755826
0.21379271 0.26518811 0.46098818
0.67556599 0.24886147 0.33003433
0.68480284 0.35058598 0.55459795
0.12078245 0.48731247 0.74868235
0.34159344 0.53056636 0.85620263
0.38822110 0.68516258 0.33424597
0.61306817 0.70438154 0.27223464
0.55920036 0.68985657 0.50648148
0.34271579 0.71356793 0.61520946
position of ions in cartesian coordinates (Angst):
4.67751810 2.44505190 4.71329370
5.62595660 4.75311270 3.65145200
3.31344940 3.79390840 6.58285760
2.71409470 6.42354200 6.33204190
3.27182040 2.50500500 5.55822470
6.02553530 3.28511310 4.32144370
2.66924240 5.12910020 7.28677150
5.24205030 6.36285170 3.70214240
3.16376560 1.27266440 6.37558260
2.13792710 2.65188110 4.60988180
6.75565990 2.48861470 3.30034330
6.84802840 3.50585980 5.54597950
1.20782450 4.87312470 7.48682350
3.41593440 5.30566360 8.56202630
3.88221100 6.85162580 3.34245970
6.13068170 7.04381540 2.72234640
5.59200360 6.89856570 5.06481480
3.42715790 7.13567930 6.15209460
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4061 (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) : 0.3648739E+03 (-0.1428719E+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 = 853.53211084
-Hartree energ DENC = -2650.00239148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74771335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00743241
eigenvalues EBANDS = -271.13573348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.87394962 eV
energy without entropy = 364.86651722 energy(sigma->0) = 364.87147216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3624053E+03 (-0.3505272E+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 = 853.53211084
-Hartree energ DENC = -2650.00239148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74771335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00386349
eigenvalues EBANDS = -633.53741564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.46869855 eV
energy without entropy = 2.46483506 energy(sigma->0) = 2.46741072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9821189E+02 (-0.9789304E+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 = 853.53211084
-Hartree energ DENC = -2650.00239148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74771335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02656849
eigenvalues EBANDS = -731.77201304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74319385 eV
energy without entropy = -95.76976234 energy(sigma->0) = -95.75205002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4250066E+01 (-0.4239420E+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 = 853.53211084
-Hartree energ DENC = -2650.00239148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74771335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03481873
eigenvalues EBANDS = -736.03032915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99325971 eV
energy without entropy = -100.02807845 energy(sigma->0) = -100.00486596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8420692E-01 (-0.8415743E-01)
number of electron 50.0000011 magnetization
augmentation part 2.6737284 magnetization
Broyden mixing:
rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+01
rms(prec ) = 0.27350E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2650.00239148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74771335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03444600
eigenvalues EBANDS = -736.11416333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07746663 eV
energy without entropy = -100.11191263 energy(sigma->0) = -100.08894863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8648086E+01 (-0.3107660E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1110803 magnetization
Broyden mixing:
rms(total) = 0.11635E+01 rms(broyden)= 0.11632E+01
rms(prec ) = 0.12971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2752.84448151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49147715
PAW double counting = 3109.03476977 -3047.45665333
entropy T*S EENTRO = 0.02396959
eigenvalues EBANDS = -629.84572442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42938071 eV
energy without entropy = -91.45335030 energy(sigma->0) = -91.43737057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8220890E+00 (-0.1794640E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0256445 magnetization
Broyden mixing:
rms(total) = 0.48377E+00 rms(broyden)= 0.48370E+00
rms(prec ) = 0.58997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
1.1328 1.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2778.36565569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.54177960
PAW double counting = 4724.28412433 -4662.82514949
entropy T*S EENTRO = 0.02341956
eigenvalues EBANDS = -605.43307203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60729168 eV
energy without entropy = -90.63071124 energy(sigma->0) = -90.61509820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3804073E+00 (-0.5887254E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0485914 magnetization
Broyden mixing:
rms(total) = 0.16570E+00 rms(broyden)= 0.16569E+00
rms(prec ) = 0.22561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.1930 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2793.31221438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78631772
PAW double counting = 5447.62021812 -5386.16522069
entropy T*S EENTRO = 0.02253610
eigenvalues EBANDS = -591.34578327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22688436 eV
energy without entropy = -90.24942046 energy(sigma->0) = -90.23439639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8180363E-01 (-0.1324766E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0513235 magnetization
Broyden mixing:
rms(total) = 0.43508E-01 rms(broyden)= 0.43486E-01
rms(prec ) = 0.85064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
2.3789 1.1030 1.1030 1.4496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2809.01072589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79746971
PAW double counting = 5748.30238174 -5686.90418515
entropy T*S EENTRO = 0.02279746
eigenvalues EBANDS = -576.52008064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14508073 eV
energy without entropy = -90.16787820 energy(sigma->0) = -90.15267989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5337522E-02 (-0.4283395E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0413770 magnetization
Broyden mixing:
rms(total) = 0.31458E-01 rms(broyden)= 0.31443E-01
rms(prec ) = 0.54018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.1994 2.1994 1.0953 1.0953 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2817.31600885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15512396
PAW double counting = 5788.29912088 -5726.91510875
entropy T*S EENTRO = 0.02336042
eigenvalues EBANDS = -568.55349291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13974321 eV
energy without entropy = -90.16310363 energy(sigma->0) = -90.14753002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3525595E-02 (-0.5419368E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0428356 magnetization
Broyden mixing:
rms(total) = 0.14555E-01 rms(broyden)= 0.14554E-01
rms(prec ) = 0.33795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
2.6391 2.0660 1.0411 1.0411 1.1750 1.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2818.36596415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12110768
PAW double counting = 5742.31890019 -5680.90765620
entropy T*S EENTRO = 0.02302131
eigenvalues EBANDS = -567.49993968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14326881 eV
energy without entropy = -90.16629012 energy(sigma->0) = -90.15094258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3592539E-02 (-0.6845477E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0473199 magnetization
Broyden mixing:
rms(total) = 0.12701E-01 rms(broyden)= 0.12690E-01
rms(prec ) = 0.23418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.6663 2.6663 0.9874 1.1443 1.1443 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2820.71207974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18107289
PAW double counting = 5733.52408471 -5672.09738213
entropy T*S EENTRO = 0.02282346
eigenvalues EBANDS = -565.23264256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14686135 eV
energy without entropy = -90.16968480 energy(sigma->0) = -90.15446917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3183256E-02 (-0.1634571E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0455786 magnetization
Broyden mixing:
rms(total) = 0.74353E-02 rms(broyden)= 0.74333E-02
rms(prec ) = 0.14342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
3.5252 2.4899 2.0590 0.9368 1.0747 1.0747 1.0389 1.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2821.87988759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17904100
PAW double counting = 5714.57387461 -5653.14426214
entropy T*S EENTRO = 0.02315658
eigenvalues EBANDS = -564.06922909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15004460 eV
energy without entropy = -90.17320119 energy(sigma->0) = -90.15776346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2558364E-02 (-0.1006442E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0448120 magnetization
Broyden mixing:
rms(total) = 0.52459E-02 rms(broyden)= 0.52444E-02
rms(prec ) = 0.87797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6732
4.1308 2.5202 2.3014 1.1280 1.1280 1.0001 0.9256 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2823.23705867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21663979
PAW double counting = 5725.54689662 -5664.11712852
entropy T*S EENTRO = 0.02316353
eigenvalues EBANDS = -562.75237776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15260297 eV
energy without entropy = -90.17576650 energy(sigma->0) = -90.16032414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2322472E-02 (-0.3431285E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0443563 magnetization
Broyden mixing:
rms(total) = 0.30910E-02 rms(broyden)= 0.30900E-02
rms(prec ) = 0.51864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8040
5.3151 2.6661 2.2651 1.7050 1.0251 1.0251 1.0976 1.0976 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2823.70237105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22508681
PAW double counting = 5728.41946889 -5666.99188827
entropy T*S EENTRO = 0.02307251
eigenvalues EBANDS = -562.29555638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15492544 eV
energy without entropy = -90.17799795 energy(sigma->0) = -90.16261628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1268865E-02 (-0.3133331E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0455108 magnetization
Broyden mixing:
rms(total) = 0.24360E-02 rms(broyden)= 0.24340E-02
rms(prec ) = 0.36252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8067
5.6712 2.7395 2.5645 1.6963 1.0058 1.0058 1.1316 1.1316 1.0130 1.0130
0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2823.69665383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21376835
PAW double counting = 5725.33082982 -5663.90045452
entropy T*S EENTRO = 0.02302822
eigenvalues EBANDS = -562.29397437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15619430 eV
energy without entropy = -90.17922253 energy(sigma->0) = -90.16387038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.6390646E-03 (-0.6465343E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0454384 magnetization
Broyden mixing:
rms(total) = 0.14380E-02 rms(broyden)= 0.14379E-02
rms(prec ) = 0.20540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9425
6.6002 3.2500 2.5953 2.2177 1.5751 1.0299 1.0299 1.1194 1.1194 0.8797
0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2823.79105016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21574682
PAW double counting = 5727.89867033 -5666.46860997
entropy T*S EENTRO = 0.02306365
eigenvalues EBANDS = -562.20191609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15683337 eV
energy without entropy = -90.17989702 energy(sigma->0) = -90.16452125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4123377E-03 (-0.1075122E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0452088 magnetization
Broyden mixing:
rms(total) = 0.11791E-02 rms(broyden)= 0.11780E-02
rms(prec ) = 0.15365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9027
6.9186 3.6093 2.5467 2.1978 1.6216 1.0080 1.0080 1.0878 1.0878 0.9228
0.9228 0.9017 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2823.75009333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21244518
PAW double counting = 5728.48377342 -5667.05359732
entropy T*S EENTRO = 0.02309383
eigenvalues EBANDS = -562.24012953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15724571 eV
energy without entropy = -90.18033954 energy(sigma->0) = -90.16494365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4431974E-04 (-0.4779229E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0452013 magnetization
Broyden mixing:
rms(total) = 0.83035E-03 rms(broyden)= 0.83029E-03
rms(prec ) = 0.10920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9152
7.1176 3.7266 2.4947 2.2956 1.3589 1.3589 1.4628 1.0495 1.0495 1.0956
1.0956 0.9370 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2823.74610679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21226217
PAW double counting = 5728.25393711 -5666.82377911
entropy T*S EENTRO = 0.02308303
eigenvalues EBANDS = -562.24394847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15729003 eV
energy without entropy = -90.18037305 energy(sigma->0) = -90.16498437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.8299029E-04 (-0.5110616E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0453686 magnetization
Broyden mixing:
rms(total) = 0.10152E-02 rms(broyden)= 0.10142E-02
rms(prec ) = 0.13049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8836
7.2572 3.9342 2.5284 2.5284 1.5584 1.0839 1.0839 1.0229 1.0229 1.1418
1.1418 1.2369 0.9451 0.9451 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2823.71925331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21111838
PAW double counting = 5727.38451038 -5665.95412768
entropy T*S EENTRO = 0.02304831
eigenvalues EBANDS = -562.26993114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15737302 eV
energy without entropy = -90.18042133 energy(sigma->0) = -90.16505579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1638950E-04 (-0.6903945E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0453203 magnetization
Broyden mixing:
rms(total) = 0.47920E-03 rms(broyden)= 0.47914E-03
rms(prec ) = 0.61838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9339
7.6687 4.3613 2.6083 2.6083 1.9264 1.6745 1.1080 1.1080 1.0289 1.0289
1.1090 1.1090 0.9422 0.9422 0.8595 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2823.72519393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21151781
PAW double counting = 5727.79205414 -5666.36188440
entropy T*S EENTRO = 0.02306491
eigenvalues EBANDS = -562.26420997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15738941 eV
energy without entropy = -90.18045431 energy(sigma->0) = -90.16507771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1722326E-04 (-0.1144375E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0452027 magnetization
Broyden mixing:
rms(total) = 0.18764E-03 rms(broyden)= 0.18677E-03
rms(prec ) = 0.24082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
7.7336 4.7457 2.8545 2.4116 2.0756 1.6802 1.0561 1.0561 1.0250 1.0250
1.1158 1.1158 0.9455 0.9455 0.8739 0.8739 0.8166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2823.73373963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21213023
PAW double counting = 5727.87287219 -5666.44289991
entropy T*S EENTRO = 0.02307047
eigenvalues EBANDS = -562.25610202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15740663 eV
energy without entropy = -90.18047710 energy(sigma->0) = -90.16509679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4781026E-05 (-0.1660816E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0452027 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.53211084
-Hartree energ DENC = -2823.73084710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21194529
PAW double counting = 5727.79604685 -5666.36599012
entropy T*S EENTRO = 0.02307115
eigenvalues EBANDS = -562.25889952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15741141 eV
energy without entropy = -90.18048256 energy(sigma->0) = -90.16510179
--------------------------------------------------------------------------------------------------------
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 -79.7157 2 -79.6604 3 -79.5941 4 -79.7262 5 -93.1653
6 -93.1552 7 -92.8898 8 -92.8458 9 -39.7750 10 -39.7695
11 -39.6518 12 -39.6254 13 -39.3765 14 -39.5243 15 -39.9278
16 -39.4999 17 -39.7512 18 -43.5676
E-fermi : -5.7727 XC(G=0): -2.6568 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1630 2.00000
2 -23.9300 2.00000
3 -23.5451 2.00000
4 -23.2893 2.00000
5 -14.1105 2.00000
6 -13.4740 2.00000
7 -12.7500 2.00000
8 -11.6535 2.00000
9 -10.5689 2.00000
10 -9.7851 2.00000
11 -9.4386 2.00000
12 -9.2197 2.00000
13 -8.9642 2.00000
14 -8.5441 2.00000
15 -8.4502 2.00000
16 -8.1622 2.00000
17 -7.8498 2.00000
18 -7.6104 2.00000
19 -7.1212 2.00000
20 -6.9466 2.00000
21 -6.7613 2.00000
22 -6.4525 2.00002
23 -6.3150 2.00086
24 -6.0896 2.04754
25 -5.9213 1.94790
26 -0.1849 0.00000
27 0.0253 0.00000
28 0.4757 0.00000
29 0.6114 0.00000
30 0.7455 0.00000
31 1.1403 0.00000
32 1.3470 0.00000
33 1.4529 0.00000
34 1.5940 0.00000
35 1.7397 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1635 2.00000
2 -23.9306 2.00000
3 -23.5456 2.00000
4 -23.2899 2.00000
5 -14.1107 2.00000
6 -13.4743 2.00000
7 -12.7504 2.00000
8 -11.6539 2.00000
9 -10.5685 2.00000
10 -9.7849 2.00000
11 -9.4409 2.00000
12 -9.2205 2.00000
13 -8.9641 2.00000
14 -8.5445 2.00000
15 -8.4495 2.00000
16 -8.1625 2.00000
17 -7.8512 2.00000
18 -7.6111 2.00000
19 -7.1233 2.00000
20 -6.9485 2.00000
21 -6.7621 2.00000
22 -6.4530 2.00002
23 -6.3165 2.00082
24 -6.0848 2.04980
25 -5.9267 1.96402
26 -0.1671 0.00000
27 0.1135 0.00000
28 0.5605 0.00000
29 0.6606 0.00000
30 0.7667 0.00000
31 0.9098 0.00000
32 1.2334 0.00000
33 1.4124 0.00000
34 1.6702 0.00000
35 1.6811 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1634 2.00000
2 -23.9306 2.00000
3 -23.5456 2.00000
4 -23.2899 2.00000
5 -14.1100 2.00000
6 -13.4741 2.00000
7 -12.7523 2.00000
8 -11.6543 2.00000
9 -10.5660 2.00000
10 -9.7850 2.00000
11 -9.4389 2.00000
12 -9.2221 2.00000
13 -8.9636 2.00000
14 -8.5442 2.00000
15 -8.4554 2.00000
16 -8.1632 2.00000
17 -7.8530 2.00000
18 -7.6103 2.00000
19 -7.1213 2.00000
20 -6.9478 2.00000
21 -6.7589 2.00000
22 -6.4560 2.00002
23 -6.3126 2.00091
24 -6.0891 2.04777
25 -5.9173 1.93520
26 -0.1660 0.00000
27 0.0403 0.00000
28 0.4489 0.00000
29 0.6600 0.00000
30 0.8501 0.00000
31 0.9927 0.00000
32 1.1433 0.00000
33 1.4341 0.00000
34 1.4960 0.00000
35 1.7109 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1635 2.00000
2 -23.9305 2.00000
3 -23.5456 2.00000
4 -23.2898 2.00000
5 -14.1108 2.00000
6 -13.4741 2.00000
7 -12.7504 2.00000
8 -11.6542 2.00000
9 -10.5686 2.00000
10 -9.7858 2.00000
11 -9.4400 2.00000
12 -9.2203 2.00000
13 -8.9640 2.00000
14 -8.5429 2.00000
15 -8.4508 2.00000
16 -8.1638 2.00000
17 -7.8505 2.00000
18 -7.6110 2.00000
19 -7.1230 2.00000
20 -6.9462 2.00000
21 -6.7609 2.00000
22 -6.4536 2.00002
23 -6.3160 2.00083
24 -6.0908 2.04700
25 -5.9228 1.95259
26 -0.1645 0.00000
27 0.1284 0.00000
28 0.4302 0.00000
29 0.6762 0.00000
30 0.7368 0.00000
31 1.0718 0.00000
32 1.1893 0.00000
33 1.4462 0.00000
34 1.5308 0.00000
35 1.6960 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1635 2.00000
2 -23.9306 2.00000
3 -23.5456 2.00000
4 -23.2897 2.00000
5 -14.1100 2.00000
6 -13.4741 2.00000
7 -12.7524 2.00000
8 -11.6541 2.00000
9 -10.5652 2.00000
10 -9.7844 2.00000
11 -9.4409 2.00000
12 -9.2223 2.00000
13 -8.9631 2.00000
14 -8.5440 2.00000
15 -8.4544 2.00000
16 -8.1629 2.00000
17 -7.8535 2.00000
18 -7.6103 2.00000
19 -7.1231 2.00000
20 -6.9487 2.00000
21 -6.7587 2.00000
22 -6.4559 2.00002
23 -6.3136 2.00089
24 -6.0835 2.05040
25 -5.9220 1.95009
26 -0.1545 0.00000
27 0.1011 0.00000
28 0.5624 0.00000
29 0.7004 0.00000
30 0.8833 0.00000
31 0.9320 0.00000
32 1.1884 0.00000
33 1.2757 0.00000
34 1.5208 0.00000
35 1.5640 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1634 2.00000
2 -23.9305 2.00000
3 -23.5455 2.00000
4 -23.2899 2.00000
5 -14.1101 2.00000
6 -13.4738 2.00000
7 -12.7524 2.00000
8 -11.6544 2.00000
9 -10.5654 2.00000
10 -9.7854 2.00000
11 -9.4399 2.00000
12 -9.2222 2.00000
13 -8.9629 2.00000
14 -8.5424 2.00000
15 -8.4556 2.00000
16 -8.1642 2.00000
17 -7.8532 2.00000
18 -7.6105 2.00000
19 -7.1224 2.00000
20 -6.9466 2.00000
21 -6.7577 2.00000
22 -6.4564 2.00001
23 -6.3129 2.00090
24 -6.0894 2.04765
25 -5.9177 1.93648
26 -0.1177 0.00000
27 0.0740 0.00000
28 0.4499 0.00000
29 0.6862 0.00000
30 0.8452 0.00000
31 1.0014 0.00000
32 1.1223 0.00000
33 1.2521 0.00000
34 1.5423 0.00000
35 1.7521 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1633 2.00000
2 -23.9306 2.00000
3 -23.5455 2.00000
4 -23.2899 2.00000
5 -14.1108 2.00000
6 -13.4741 2.00000
7 -12.7505 2.00000
8 -11.6541 2.00000
9 -10.5678 2.00000
10 -9.7852 2.00000
11 -9.4419 2.00000
12 -9.2207 2.00000
13 -8.9633 2.00000
14 -8.5427 2.00000
15 -8.4497 2.00000
16 -8.1635 2.00000
17 -7.8513 2.00000
18 -7.6111 2.00000
19 -7.1245 2.00000
20 -6.9473 2.00000
21 -6.7607 2.00000
22 -6.4536 2.00002
23 -6.3169 2.00082
24 -6.0850 2.04967
25 -5.9274 1.96596
26 -0.1534 0.00000
27 0.1833 0.00000
28 0.5931 0.00000
29 0.6610 0.00000
30 0.8703 0.00000
31 0.9333 0.00000
32 1.1878 0.00000
33 1.2840 0.00000
34 1.4392 0.00000
35 1.6063 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1630 2.00000
2 -23.9302 2.00000
3 -23.5452 2.00000
4 -23.2894 2.00000
5 -14.1099 2.00000
6 -13.4737 2.00000
7 -12.7522 2.00000
8 -11.6540 2.00000
9 -10.5644 2.00000
10 -9.7844 2.00000
11 -9.4415 2.00000
12 -9.2222 2.00000
13 -8.9620 2.00000
14 -8.5417 2.00000
15 -8.4541 2.00000
16 -8.1635 2.00000
17 -7.8534 2.00000
18 -7.6099 2.00000
19 -7.1237 2.00000
20 -6.9469 2.00000
21 -6.7569 2.00000
22 -6.4560 2.00002
23 -6.3134 2.00089
24 -6.0831 2.05056
25 -5.9221 1.95035
26 -0.1148 0.00000
27 0.1318 0.00000
28 0.5660 0.00000
29 0.6276 0.00000
30 0.9617 0.00000
31 1.0233 0.00000
32 1.1862 0.00000
33 1.3300 0.00000
34 1.5172 0.00000
35 1.6111 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
13.683 -16.766 -0.043 -0.022 0.002 0.054 0.027 -0.003
-16.766 20.574 0.055 0.027 -0.003 -0.069 -0.035 0.004
-0.043 0.055 -10.252 0.010 -0.036 12.664 -0.014 0.049
-0.022 0.027 0.010 -10.253 0.059 -0.014 12.665 -0.078
0.002 -0.003 -0.036 0.059 -10.357 0.049 -0.078 12.805
0.054 -0.069 12.664 -0.014 0.049 -15.563 0.019 -0.065
0.027 -0.035 -0.014 12.665 -0.078 0.019 -15.565 0.105
-0.003 0.004 0.049 -0.078 12.805 -0.065 0.105 -15.752
total augmentation occupancy for first ion, spin component: 1
3.019 0.577 0.151 0.074 -0.006 0.061 0.030 -0.003
0.577 0.141 0.139 0.070 -0.008 0.028 0.014 -0.001
0.151 0.139 2.268 -0.017 0.073 0.279 -0.013 0.050
0.074 0.070 -0.017 2.289 -0.119 -0.013 0.284 -0.081
-0.006 -0.008 0.073 -0.119 2.478 0.050 -0.081 0.422
0.061 0.028 0.279 -0.013 0.050 0.038 -0.004 0.014
0.030 0.014 -0.013 0.284 -0.081 -0.004 0.041 -0.023
-0.003 -0.001 0.050 -0.081 0.422 0.014 -0.023 0.080
------------------------ 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 -13.64273 969.42059 -102.24775 -70.06954 -28.98435 -581.04799
Hartree 730.52878 1384.20460 708.99090 -59.07802 -6.72963 -421.16497
E(xc) -204.01677 -203.21040 -204.25922 0.07179 -0.02848 -0.34288
Local -1298.18222 -2903.20679 -1202.16726 135.80580 31.56594 989.07529
n-local 17.01933 16.40625 15.92708 -0.30264 -1.27456 0.23076
augment 7.35938 6.39441 8.31832 -0.46666 0.33347 0.50298
Kinetic 749.41790 717.30405 765.14805 -6.01132 5.08851 12.47211
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9832857 -5.1542413 -2.7568269 -0.0505951 -0.0291088 -0.2747011
in kB -6.3819300 -8.2580085 -4.4169256 -0.0810624 -0.0466375 -0.4401198
external PRESSURE = -6.3522880 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
-----------------------------------------------------------------------------------------------
-.274E+02 0.179E+03 0.640E+02 0.283E+02 -.197E+03 -.728E+02 -.117E+01 0.174E+02 0.884E+01 0.593E-04 -.202E-03 0.173E-03
-.725E+02 -.439E+02 0.130E+03 0.739E+02 0.400E+02 -.144E+03 -.173E+01 0.378E+01 0.143E+02 0.211E-03 -.366E-03 -.591E-03
0.144E+02 0.498E+02 -.118E+03 -.117E+01 -.509E+02 0.125E+03 -.131E+02 0.789E+00 -.689E+01 0.287E-03 -.281E-03 0.346E-03
0.940E+02 -.161E+03 0.140E+02 -.121E+03 0.163E+03 -.287E+02 0.280E+02 0.948E-01 0.134E+02 0.143E-03 0.444E-03 0.400E-03
0.119E+03 0.130E+03 0.375E+01 -.122E+03 -.132E+03 -.384E+01 0.280E+01 0.219E+01 0.348E+00 -.242E-03 0.158E-03 0.606E-03
-.161E+03 0.617E+02 0.158E+02 0.164E+03 -.636E+02 -.147E+02 -.339E+01 0.243E+01 -.135E+01 0.969E-04 0.597E-03 -.330E-03
0.743E+02 -.195E+02 -.152E+03 -.759E+02 0.204E+02 0.155E+03 0.136E+01 -.162E+01 -.219E+01 0.245E-03 -.440E-03 -.555E-04
-.297E+01 -.134E+03 0.441E+02 0.458E+01 0.140E+03 -.445E+02 -.686E+00 -.539E+01 0.435E+00 0.187E-03 -.486E-03 -.854E-04
0.126E+02 0.430E+02 -.244E+02 -.129E+02 -.457E+02 0.262E+02 0.231E+00 0.264E+01 -.179E+01 -.519E-04 -.720E-04 0.563E-04
0.440E+02 0.111E+02 0.292E+02 -.464E+02 -.108E+02 -.313E+02 0.243E+01 -.325E+00 0.204E+01 -.592E-04 -.448E-04 0.512E-04
-.334E+02 0.280E+02 0.315E+02 0.350E+02 -.297E+02 -.337E+02 -.157E+01 0.173E+01 0.220E+01 0.299E-04 -.517E-04 -.454E-04
-.409E+02 0.198E+01 -.323E+02 0.426E+02 -.148E+01 0.348E+02 -.174E+01 -.454E+00 -.259E+01 0.494E-04 -.129E-05 0.368E-04
0.483E+02 0.379E+01 -.201E+02 -.512E+02 -.424E+01 0.206E+02 0.305E+01 0.523E+00 -.401E+00 -.530E-04 -.444E-04 0.303E-04
-.127E+02 -.892E+01 -.468E+02 0.143E+02 0.935E+01 0.495E+02 -.158E+01 -.345E+00 -.271E+01 0.362E-04 0.373E-06 0.415E-04
0.285E+02 -.241E+02 0.223E+02 -.315E+02 0.247E+02 -.230E+02 0.281E+01 -.114E+01 0.787E+00 0.255E-04 0.602E-04 -.539E-05
-.239E+02 -.275E+02 0.287E+02 0.259E+02 0.289E+02 -.308E+02 -.186E+01 -.144E+01 0.205E+01 0.623E-05 0.516E-04 -.334E-04
-.205E+02 -.292E+02 -.238E+02 0.211E+02 0.302E+02 0.264E+02 -.797E+00 -.106E+01 -.265E+01 -.277E-04 0.511E-04 0.207E-04
-.481E+02 -.755E+02 0.868E+01 0.512E+02 0.785E+02 -.941E+01 -.461E+01 -.489E+01 0.136E+01 0.870E-04 0.127E-03 0.239E-04
-----------------------------------------------------------------------------------------------
-.849E+01 -.149E+02 -.252E+02 -.114E-12 -.711E-13 -.142E-13 0.848E+01 0.149E+02 0.252E+02 0.103E-02 -.498E-03 0.639E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67752 2.44505 4.71329 -0.186481 -0.168394 0.013200
5.62596 4.75311 3.65145 -0.361243 -0.132739 0.122667
3.31345 3.79391 6.58286 0.120229 -0.300656 -0.230801
2.71409 6.42354 6.33204 1.374483 2.592721 -1.196895
3.27182 2.50501 5.55822 0.117105 0.386526 0.256444
6.02554 3.28511 4.32144 -0.011960 0.568926 -0.241529
2.66924 5.12910 7.28677 -0.278973 -0.747719 0.624222
5.24205 6.36285 3.70214 0.923997 0.133323 0.045934
3.16377 1.27266 6.37558 -0.006814 -0.113123 -0.014060
2.13793 2.65188 4.60988 -0.048666 -0.030508 -0.058453
6.75566 2.48861 3.30034 -0.031814 0.080890 0.006386
6.84803 3.50586 5.54598 -0.026979 0.047042 -0.036290
1.20782 4.87312 7.48682 0.164059 0.071112 0.054924
3.41593 5.30566 8.56203 0.004742 0.079620 0.017208
3.88221 6.85163 3.34246 -0.248261 -0.522062 0.079473
6.13068 7.04382 2.72235 0.106079 0.003298 -0.046004
5.59200 6.89857 5.06481 -0.166740 -0.052296 -0.024734
3.42716 7.13568 6.15209 -1.442762 -1.895962 0.628311
-----------------------------------------------------------------------------------
total drift: -0.007645 -0.002986 -0.005643
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1574114100 eV
energy without entropy= -90.1804825605 energy(sigma->0) = -90.16510179
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.978 0.005 4.219
2 1.231 2.966 0.004 4.200
3 1.234 2.978 0.004 4.217
4 1.237 2.950 0.008 4.194
5 0.671 0.956 0.306 1.934
6 0.670 0.947 0.301 1.918
7 0.672 0.973 0.324 1.969
8 0.682 0.971 0.202 1.855
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.136 0.004 0.000 0.141
--------------------------------------------------
tot 9.13 15.73 1.15 26.02
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 165.794
User time (sec): 164.942
System time (sec): 0.852
Elapsed time (sec): 165.908
Maximum memory used (kb): 893396.
Average memory used (kb): N/A
Minor page faults: 176143
Major page faults: 0
Voluntary context switches: 2848