iterations/neb0_image02_iter184_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:04:21
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 0.464 0.254 0.491- 6 1.64 5 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.692- 5 1.64 7 1.65
4 0.267 0.615 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.344 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.251 0.507 0.727- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.552 0.649 0.362- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.492- 5 1.49
11 0.647 0.266 0.319- 6 1.48
12 0.684 0.373 0.538- 6 1.49
13 0.104 0.491 0.742- 7 1.49
14 0.318 0.556 0.850- 7 1.49
15 0.424 0.714 0.319- 8 1.49
16 0.660 0.681 0.264- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.678 0.599- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463779020 0.254106880 0.490691400
0.529061380 0.486224300 0.369741120
0.318837850 0.361108420 0.692033660
0.267214280 0.614784880 0.601981540
0.328463710 0.239687540 0.581997370
0.586151280 0.344406760 0.429802860
0.250701740 0.507328370 0.726559130
0.551563120 0.649326380 0.361757300
0.337983320 0.111079470 0.656115840
0.209326500 0.241720940 0.492089910
0.646530230 0.266395310 0.318806120
0.684189110 0.373346890 0.538442910
0.103813150 0.491200540 0.742108970
0.317788730 0.556268820 0.850231610
0.424379380 0.714330970 0.318663880
0.659865580 0.681245880 0.264316030
0.590050710 0.702011420 0.496728020
0.340387010 0.677944180 0.598990480
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)
0.46377902 0.25410688 0.49069140
0.52906138 0.48622430 0.36974112
0.31883785 0.36110842 0.69203366
0.26721428 0.61478488 0.60198154
0.32846371 0.23968754 0.58199737
0.58615128 0.34440676 0.42980286
0.25070174 0.50732837 0.72655913
0.55156312 0.64932638 0.36175730
0.33798332 0.11107947 0.65611584
0.20932650 0.24172094 0.49208991
0.64653023 0.26639531 0.31880612
0.68418911 0.37334689 0.53844291
0.10381315 0.49120054 0.74210897
0.31778873 0.55626882 0.85023161
0.42437938 0.71433097 0.31866388
0.65986558 0.68124588 0.26431603
0.59005071 0.70201142 0.49672802
0.34038701 0.67794418 0.59899048
position of ions in cartesian coordinates (Angst):
4.63779020 2.54106880 4.90691400
5.29061380 4.86224300 3.69741120
3.18837850 3.61108420 6.92033660
2.67214280 6.14784880 6.01981540
3.28463710 2.39687540 5.81997370
5.86151280 3.44406760 4.29802860
2.50701740 5.07328370 7.26559130
5.51563120 6.49326380 3.61757300
3.37983320 1.11079470 6.56115840
2.09326500 2.41720940 4.92089910
6.46530230 2.66395310 3.18806120
6.84189110 3.73346890 5.38442910
1.03813150 4.91200540 7.42108970
3.17788730 5.56268820 8.50231610
4.24379380 7.14330970 3.18663880
6.59865580 6.81245880 2.64316030
5.90050710 7.02011420 4.96728020
3.40387010 6.77944180 5.98990480
--------------------------------------------------------------------------------------------------------
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 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) : 0.3667196E+03 (-0.1429478E+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 = 858.52765680
-Hartree energ DENC = -2653.24054810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82060945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00341470
eigenvalues EBANDS = -271.11630678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.71964407 eV
energy without entropy = 366.71622937 energy(sigma->0) = 366.71850583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3649374E+03 (-0.3536123E+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 = 858.52765680
-Hartree energ DENC = -2653.24054810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82060945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00967158
eigenvalues EBANDS = -636.05993571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78227201 eV
energy without entropy = 1.77260043 energy(sigma->0) = 1.77904815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9763699E+02 (-0.9730437E+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 = 858.52765680
-Hartree energ DENC = -2653.24054810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82060945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02016308
eigenvalues EBANDS = -733.70741599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.85471677 eV
energy without entropy = -95.87487985 energy(sigma->0) = -95.86143780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4376799E+01 (-0.4366989E+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 = 858.52765680
-Hartree energ DENC = -2653.24054810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82060945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721837
eigenvalues EBANDS = -738.09126988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23151537 eV
energy without entropy = -100.25873374 energy(sigma->0) = -100.24058816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8437878E-01 (-0.8435319E-01)
number of electron 50.0000075 magnetization
augmentation part 2.6736321 magnetization
Broyden mixing:
rms(total) = 0.22207E+01 rms(broyden)= 0.22197E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2653.24054810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82060945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02680530
eigenvalues EBANDS = -738.17523559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31589416 eV
energy without entropy = -100.34269945 energy(sigma->0) = -100.32482925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8643524E+01 (-0.3111388E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1097376 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2756.45994559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59360841
PAW double counting = 3101.56548331 -3039.98252600
entropy T*S EENTRO = 0.02313499
eigenvalues EBANDS = -631.57493293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67236981 eV
energy without entropy = -91.69550480 energy(sigma->0) = -91.68008148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8113082E+00 (-0.1837966E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0219012 magnetization
Broyden mixing:
rms(total) = 0.48463E+00 rms(broyden)= 0.48456E+00
rms(prec ) = 0.59118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
1.1450 1.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2782.59096793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67706289
PAW double counting = 4723.64160700 -4662.16655347
entropy T*S EENTRO = 0.02159719
eigenvalues EBANDS = -606.60661532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86106165 eV
energy without entropy = -90.88265883 energy(sigma->0) = -90.86826071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3809986E+00 (-0.5528277E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0456751 magnetization
Broyden mixing:
rms(total) = 0.16999E+00 rms(broyden)= 0.16998E+00
rms(prec ) = 0.23120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.2024 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2797.36483779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90133643
PAW double counting = 5426.26014305 -5364.78475393
entropy T*S EENTRO = 0.02058142
eigenvalues EBANDS = -592.67534018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48006301 eV
energy without entropy = -90.50064443 energy(sigma->0) = -90.48692348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8731410E-01 (-0.1375068E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0489336 magnetization
Broyden mixing:
rms(total) = 0.43017E-01 rms(broyden)= 0.42994E-01
rms(prec ) = 0.85515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
2.3940 1.1045 1.1045 1.5295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2813.50341700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94488158
PAW double counting = 5738.99177199 -5677.57294017
entropy T*S EENTRO = 0.02015720
eigenvalues EBANDS = -577.43601050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39274891 eV
energy without entropy = -90.41290610 energy(sigma->0) = -90.39946797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5518814E-02 (-0.5041582E-02)
number of electron 50.0000066 magnetization
augmentation part 2.0378780 magnetization
Broyden mixing:
rms(total) = 0.33145E-01 rms(broyden)= 0.33131E-01
rms(prec ) = 0.55036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
2.2567 2.2567 0.9201 1.1219 1.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2822.45315647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32403953
PAW double counting = 5776.24594424 -5714.84222423
entropy T*S EENTRO = 0.01980442
eigenvalues EBANDS = -568.84444558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38723009 eV
energy without entropy = -90.40703451 energy(sigma->0) = -90.39383157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3525184E-02 (-0.7801780E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0407727 magnetization
Broyden mixing:
rms(total) = 0.12845E-01 rms(broyden)= 0.12843E-01
rms(prec ) = 0.31987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
2.6658 1.9686 1.0426 1.1505 1.2247 1.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2822.98041877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25036051
PAW double counting = 5720.32501493 -5658.88660842
entropy T*S EENTRO = 0.01973256
eigenvalues EBANDS = -568.28164409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39075528 eV
energy without entropy = -90.41048784 energy(sigma->0) = -90.39733280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3181004E-02 (-0.7549352E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0450223 magnetization
Broyden mixing:
rms(total) = 0.13970E-01 rms(broyden)= 0.13959E-01
rms(prec ) = 0.24308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
2.6288 2.6288 0.9648 1.1360 1.1360 1.0492 1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2825.48813780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32596635
PAW double counting = 5720.75473401 -5659.30364514
entropy T*S EENTRO = 0.01947771
eigenvalues EBANDS = -565.86513941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39393628 eV
energy without entropy = -90.41341399 energy(sigma->0) = -90.40042885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2428866E-02 (-0.2042322E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0430334 magnetization
Broyden mixing:
rms(total) = 0.81857E-02 rms(broyden)= 0.81836E-02
rms(prec ) = 0.15403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6378
3.3037 2.5297 2.0376 0.9304 1.0870 1.0870 1.0635 1.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2826.43366965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31893962
PAW double counting = 5703.69453409 -5642.24182802
entropy T*S EENTRO = 0.01946701
eigenvalues EBANDS = -564.91661619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39636515 eV
energy without entropy = -90.41583216 energy(sigma->0) = -90.40285415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3218484E-02 (-0.1464160E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0416127 magnetization
Broyden mixing:
rms(total) = 0.70916E-02 rms(broyden)= 0.70888E-02
rms(prec ) = 0.10464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6929
4.2693 2.4255 2.4255 1.1470 1.1470 1.0589 0.8871 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2827.97143702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35997247
PAW double counting = 5714.53265576 -5653.08027005
entropy T*S EENTRO = 0.01934510
eigenvalues EBANDS = -563.42265788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39958363 eV
energy without entropy = -90.41892873 energy(sigma->0) = -90.40603200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1876196E-02 (-0.3307022E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0407141 magnetization
Broyden mixing:
rms(total) = 0.55544E-02 rms(broyden)= 0.55535E-02
rms(prec ) = 0.79049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7712
5.1069 2.6692 2.3729 1.4285 1.0541 1.0541 1.0778 1.0778 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2828.47976238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37307697
PAW double counting = 5717.80222501 -5656.35206921
entropy T*S EENTRO = 0.01929256
eigenvalues EBANDS = -562.92703077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40145983 eV
energy without entropy = -90.42075239 energy(sigma->0) = -90.40789068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1507479E-02 (-0.1090510E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0430954 magnetization
Broyden mixing:
rms(total) = 0.39338E-02 rms(broyden)= 0.39279E-02
rms(prec ) = 0.54177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8358
5.8813 2.8216 2.5834 1.7637 1.0159 1.0159 1.1301 1.1301 1.0243 0.9678
0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2828.35065965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35377597
PAW double counting = 5710.51041020 -5649.05512046
entropy T*S EENTRO = 0.01929273
eigenvalues EBANDS = -563.04347408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40296730 eV
energy without entropy = -90.42226003 energy(sigma->0) = -90.40939821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7301363E-03 (-0.1458850E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0429176 magnetization
Broyden mixing:
rms(total) = 0.29813E-02 rms(broyden)= 0.29812E-02
rms(prec ) = 0.37319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
6.2476 2.9662 2.3834 2.1764 1.0370 1.0370 1.1664 1.1664 1.0011 1.0011
0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2828.43321404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35485951
PAW double counting = 5712.96776795 -5651.51368218
entropy T*S EENTRO = 0.01930710
eigenvalues EBANDS = -562.96154378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40369744 eV
energy without entropy = -90.42300454 energy(sigma->0) = -90.41013314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3277733E-03 (-0.1056971E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0426870 magnetization
Broyden mixing:
rms(total) = 0.10887E-02 rms(broyden)= 0.10872E-02
rms(prec ) = 0.14710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9427
7.0263 3.4755 2.4067 2.4067 1.6342 1.0567 1.0567 1.1835 1.1835 1.0249
1.0249 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2828.38404342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35107692
PAW double counting = 5713.77144753 -5652.31695925
entropy T*S EENTRO = 0.01929129
eigenvalues EBANDS = -563.00764627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40402521 eV
energy without entropy = -90.42331650 energy(sigma->0) = -90.41045564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1679432E-03 (-0.4635462E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0421532 magnetization
Broyden mixing:
rms(total) = 0.77376E-03 rms(broyden)= 0.77269E-03
rms(prec ) = 0.98634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9313
7.2563 3.9960 2.6316 2.2250 1.6195 1.0589 1.0589 1.1616 1.1616 1.1108
1.1108 0.9680 0.8488 0.8300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2828.43321021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35454782
PAW double counting = 5716.38215728 -5654.92854463
entropy T*S EENTRO = 0.01927761
eigenvalues EBANDS = -562.96122902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40419316 eV
energy without entropy = -90.42347077 energy(sigma->0) = -90.41061903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2796053E-04 (-0.4158583E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0421947 magnetization
Broyden mixing:
rms(total) = 0.64107E-03 rms(broyden)= 0.64100E-03
rms(prec ) = 0.80018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
7.5136 4.0675 2.5642 2.1110 2.0234 1.0756 1.0756 1.2955 1.2955 1.1990
1.1990 1.0022 0.9287 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2828.42056480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35376586
PAW double counting = 5715.79629804 -5654.34256448
entropy T*S EENTRO = 0.01929128
eigenvalues EBANDS = -562.97325502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40422112 eV
energy without entropy = -90.42351240 energy(sigma->0) = -90.41065154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4593213E-04 (-0.8423966E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0422557 magnetization
Broyden mixing:
rms(total) = 0.42445E-03 rms(broyden)= 0.42431E-03
rms(prec ) = 0.54716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9485
7.6520 4.3659 2.7744 2.7744 2.1406 1.5514 1.0628 1.0628 1.0532 1.0532
1.0854 1.0854 0.8942 0.8527 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2828.40794718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35348364
PAW double counting = 5714.63096916 -5653.17719355
entropy T*S EENTRO = 0.01930208
eigenvalues EBANDS = -562.98568919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40426705 eV
energy without entropy = -90.42356913 energy(sigma->0) = -90.41070108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1018630E-04 (-0.4908570E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0423244 magnetization
Broyden mixing:
rms(total) = 0.24886E-03 rms(broyden)= 0.24866E-03
rms(prec ) = 0.30930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9324
7.7114 4.7514 2.9018 2.7099 2.1032 1.5985 1.1261 1.1261 1.0499 1.0499
1.1188 1.1188 0.9391 0.9391 0.9105 0.9105 0.7857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2828.39885691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35303687
PAW double counting = 5714.31364919 -5652.85972277
entropy T*S EENTRO = 0.01929345
eigenvalues EBANDS = -562.99448506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40427724 eV
energy without entropy = -90.42357069 energy(sigma->0) = -90.41070839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1583364E-05 (-0.1719806E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0423244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.52765680
-Hartree energ DENC = -2828.39919122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35302143
PAW double counting = 5714.50748467 -5653.05350042
entropy T*S EENTRO = 0.01928546
eigenvalues EBANDS = -562.99418673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40427882 eV
energy without entropy = -90.42356428 energy(sigma->0) = -90.41070731
--------------------------------------------------------------------------------------------------------
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 -79.6841 2 -79.6878 3 -79.6220 4 -79.6395 5 -93.0913
6 -93.1115 7 -92.9802 8 -92.8419 9 -39.6418 10 -39.6138
11 -39.6386 12 -39.6424 13 -39.5619 14 -39.6425 15 -39.7881
16 -39.7764 17 -39.8344 18 -44.0226
E-fermi : -5.7886 XC(G=0): -2.6680 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0032 2.00000
3 -23.6618 2.00000
4 -23.3322 2.00000
5 -14.0821 2.00000
6 -13.3708 2.00000
7 -12.6534 2.00000
8 -11.6121 2.00000
9 -10.5539 2.00000
10 -9.7470 2.00000
11 -9.4473 2.00000
12 -9.2880 2.00000
13 -8.9998 2.00000
14 -8.5984 2.00000
15 -8.4575 2.00000
16 -8.1821 2.00000
17 -7.9192 2.00000
18 -7.6342 2.00000
19 -7.1319 2.00000
20 -6.8272 2.00000
21 -6.6981 2.00000
22 -6.5306 2.00000
23 -6.4607 2.00002
24 -6.1485 2.02888
25 -5.9441 1.96810
26 -0.0617 0.00000
27 0.0811 0.00000
28 0.5300 0.00000
29 0.6062 0.00000
30 0.7104 0.00000
31 1.1297 0.00000
32 1.3930 0.00000
33 1.5082 0.00000
34 1.5408 0.00000
35 1.7116 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2005 2.00000
2 -24.0037 2.00000
3 -23.6623 2.00000
4 -23.3326 2.00000
5 -14.0823 2.00000
6 -13.3712 2.00000
7 -12.6539 2.00000
8 -11.6125 2.00000
9 -10.5535 2.00000
10 -9.7469 2.00000
11 -9.4498 2.00000
12 -9.2883 2.00000
13 -8.9995 2.00000
14 -8.5990 2.00000
15 -8.4574 2.00000
16 -8.1816 2.00000
17 -7.9200 2.00000
18 -7.6348 2.00000
19 -7.1346 2.00000
20 -6.8285 2.00000
21 -6.6991 2.00000
22 -6.5306 2.00000
23 -6.4640 2.00002
24 -6.1421 2.03141
25 -5.9503 1.98443
26 -0.0040 0.00000
27 0.1359 0.00000
28 0.5417 0.00000
29 0.6472 0.00000
30 0.7603 0.00000
31 0.8813 0.00000
32 1.2699 0.00000
33 1.4244 0.00000
34 1.6375 0.00000
35 1.7096 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2005 2.00000
2 -24.0037 2.00000
3 -23.6623 2.00000
4 -23.3326 2.00000
5 -14.0819 2.00000
6 -13.3710 2.00000
7 -12.6552 2.00000
8 -11.6127 2.00000
9 -10.5512 2.00000
10 -9.7477 2.00000
11 -9.4480 2.00000
12 -9.2906 2.00000
13 -8.9998 2.00000
14 -8.5980 2.00000
15 -8.4590 2.00000
16 -8.1841 2.00000
17 -7.9220 2.00000
18 -7.6331 2.00000
19 -7.1320 2.00000
20 -6.8274 2.00000
21 -6.6994 2.00000
22 -6.5350 2.00000
23 -6.4592 2.00002
24 -6.1493 2.02860
25 -5.9399 1.95617
26 -0.0416 0.00000
27 0.1268 0.00000
28 0.5087 0.00000
29 0.6247 0.00000
30 0.8735 0.00000
31 1.0128 0.00000
32 1.0710 0.00000
33 1.4422 0.00000
34 1.5766 0.00000
35 1.6702 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2003 2.00000
2 -24.0038 2.00000
3 -23.6623 2.00000
4 -23.3326 2.00000
5 -14.0824 2.00000
6 -13.3709 2.00000
7 -12.6539 2.00000
8 -11.6128 2.00000
9 -10.5537 2.00000
10 -9.7477 2.00000
11 -9.4481 2.00000
12 -9.2891 2.00000
13 -8.9993 2.00000
14 -8.5982 2.00000
15 -8.4579 2.00000
16 -8.1832 2.00000
17 -7.9202 2.00000
18 -7.6348 2.00000
19 -7.1338 2.00000
20 -6.8256 2.00000
21 -6.6987 2.00000
22 -6.5308 2.00000
23 -6.4630 2.00002
24 -6.1495 2.02850
25 -5.9448 1.97021
26 -0.0064 0.00000
27 0.1352 0.00000
28 0.5103 0.00000
29 0.6130 0.00000
30 0.7430 0.00000
31 1.0060 0.00000
32 1.2032 0.00000
33 1.4492 0.00000
34 1.5756 0.00000
35 1.6524 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2005 2.00000
2 -24.0037 2.00000
3 -23.6623 2.00000
4 -23.3326 2.00000
5 -14.0819 2.00000
6 -13.3710 2.00000
7 -12.6553 2.00000
8 -11.6125 2.00000
9 -10.5505 2.00000
10 -9.7470 2.00000
11 -9.4501 2.00000
12 -9.2903 2.00000
13 -8.9990 2.00000
14 -8.5980 2.00000
15 -8.4587 2.00000
16 -8.1833 2.00000
17 -7.9223 2.00000
18 -7.6330 2.00000
19 -7.1341 2.00000
20 -6.8278 2.00000
21 -6.6993 2.00000
22 -6.5341 2.00000
23 -6.4615 2.00002
24 -6.1420 2.03144
25 -5.9452 1.97123
26 0.0088 0.00000
27 0.1551 0.00000
28 0.5655 0.00000
29 0.6872 0.00000
30 0.8161 0.00000
31 0.9699 0.00000
32 1.1600 0.00000
33 1.3059 0.00000
34 1.4967 0.00000
35 1.6045 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2005 2.00000
2 -24.0036 2.00000
3 -23.6623 2.00000
4 -23.3327 2.00000
5 -14.0820 2.00000
6 -13.3708 2.00000
7 -12.6554 2.00000
8 -11.6128 2.00000
9 -10.5507 2.00000
10 -9.7478 2.00000
11 -9.4483 2.00000
12 -9.2912 2.00000
13 -8.9986 2.00000
14 -8.5973 2.00000
15 -8.4590 2.00000
16 -8.1847 2.00000
17 -7.9225 2.00000
18 -7.6329 2.00000
19 -7.1332 2.00000
20 -6.8250 2.00000
21 -6.6989 2.00000
22 -6.5345 2.00000
23 -6.4610 2.00002
24 -6.1497 2.02843
25 -5.9398 1.95587
26 -0.0100 0.00000
27 0.1666 0.00000
28 0.5429 0.00000
29 0.6579 0.00000
30 0.8152 0.00000
31 1.0270 0.00000
32 1.1354 0.00000
33 1.2579 0.00000
34 1.5216 0.00000
35 1.6512 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2004 2.00000
2 -24.0036 2.00000
3 -23.6622 2.00000
4 -23.3327 2.00000
5 -14.0824 2.00000
6 -13.3710 2.00000
7 -12.6541 2.00000
8 -11.6126 2.00000
9 -10.5531 2.00000
10 -9.7471 2.00000
11 -9.4501 2.00000
12 -9.2888 2.00000
13 -8.9985 2.00000
14 -8.5980 2.00000
15 -8.4575 2.00000
16 -8.1823 2.00000
17 -7.9203 2.00000
18 -7.6349 2.00000
19 -7.1359 2.00000
20 -6.8262 2.00000
21 -6.6988 2.00000
22 -6.5305 2.00000
23 -6.4655 2.00002
24 -6.1422 2.03137
25 -5.9500 1.98379
26 0.0194 0.00000
27 0.1905 0.00000
28 0.5852 0.00000
29 0.6466 0.00000
30 0.7837 0.00000
31 0.9815 0.00000
32 1.2265 0.00000
33 1.3002 0.00000
34 1.4466 0.00000
35 1.6435 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2000 2.00000
2 -24.0033 2.00000
3 -23.6619 2.00000
4 -23.3323 2.00000
5 -14.0818 2.00000
6 -13.3706 2.00000
7 -12.6551 2.00000
8 -11.6124 2.00000
9 -10.5499 2.00000
10 -9.7471 2.00000
11 -9.4501 2.00000
12 -9.2906 2.00000
13 -8.9976 2.00000
14 -8.5968 2.00000
15 -8.4582 2.00000
16 -8.1834 2.00000
17 -7.9224 2.00000
18 -7.6323 2.00000
19 -7.1347 2.00000
20 -6.8250 2.00000
21 -6.6983 2.00000
22 -6.5336 2.00000
23 -6.4629 2.00002
24 -6.1415 2.03165
25 -5.9447 1.96972
26 0.0406 0.00000
27 0.1935 0.00000
28 0.5449 0.00000
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30 0.9138 0.00000
31 1.0861 0.00000
32 1.1313 0.00000
33 1.2993 0.00000
34 1.3972 0.00000
35 1.5792 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
13.680 -16.762 -0.037 -0.015 0.006 0.046 0.018 -0.008
-16.762 20.568 0.047 0.019 -0.008 -0.059 -0.024 0.010
-0.037 0.047 -10.248 0.024 -0.044 12.659 -0.032 0.059
-0.015 0.019 0.024 -10.258 0.068 -0.032 12.672 -0.091
0.006 -0.008 -0.044 0.068 -10.333 0.059 -0.091 12.772
0.046 -0.059 12.659 -0.032 0.059 -15.556 0.042 -0.080
0.018 -0.024 -0.032 12.672 -0.091 0.042 -15.573 0.122
-0.008 0.010 0.059 -0.091 12.772 -0.080 0.122 -15.707
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.128 0.051 -0.021 0.051 0.021 -0.009
0.579 0.140 0.119 0.047 -0.020 0.023 0.009 -0.004
0.128 0.119 2.279 -0.046 0.089 0.284 -0.032 0.061
0.051 0.047 -0.046 2.310 -0.137 -0.032 0.299 -0.093
-0.021 -0.020 0.089 -0.137 2.448 0.061 -0.093 0.399
0.051 0.023 0.284 -0.032 0.061 0.040 -0.009 0.017
0.021 0.009 -0.032 0.299 -0.093 -0.009 0.045 -0.026
-0.009 -0.004 0.061 -0.093 0.399 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -28.82602 919.10749 -31.75590 -8.52910 -146.86424 -598.24352
Hartree 723.91002 1349.16633 755.33379 -39.95590 -86.49339 -430.25259
E(xc) -204.19001 -203.45122 -204.35336 0.18022 -0.14950 -0.29776
Local -1275.29649 -2820.36509 -1316.97576 61.16414 226.74738 1015.91412
n-local 16.71315 16.57486 16.04643 0.19569 -0.32236 -0.27970
augment 7.27091 6.37475 8.12791 -0.77912 0.33572 0.45007
Kinetic 749.79306 721.86449 762.91090 -12.15853 6.85609 12.48688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0923336 -3.1953356 -3.1329345 0.1174073 0.1096834 -0.2224923
in kB -4.9544668 -5.1194943 -5.0195167 0.1881073 0.1757323 -0.3564721
external PRESSURE = -5.0311593 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
-----------------------------------------------------------------------------------------------
-.431E+02 0.168E+03 0.505E+02 0.457E+02 -.183E+03 -.565E+02 -.251E+01 0.151E+02 0.597E+01 0.834E-04 -.249E-03 0.430E-03
-.154E+02 -.404E+02 0.128E+03 -.260E+00 0.359E+02 -.138E+03 0.157E+02 0.459E+01 0.104E+02 0.803E-03 0.301E-03 0.303E-03
0.167E+02 0.650E+02 -.160E+03 -.539E+01 -.692E+02 0.175E+03 -.113E+02 0.427E+01 -.151E+02 0.897E-04 -.440E-03 0.230E-03
0.105E+03 -.142E+03 0.512E+02 -.133E+03 0.137E+03 -.743E+02 0.285E+02 0.514E+01 0.231E+02 -.548E-03 0.574E-03 0.134E-04
0.100E+03 0.143E+03 -.215E+01 -.103E+03 -.145E+03 0.193E+01 0.260E+01 0.234E+01 0.218E+00 -.173E-03 -.119E-03 0.445E-03
-.159E+03 0.602E+02 0.319E+02 0.162E+03 -.610E+02 -.319E+02 -.384E+01 0.774E+00 -.923E-02 0.638E-03 -.898E-03 0.444E-03
0.866E+02 -.468E+02 -.141E+03 -.884E+02 0.486E+02 0.144E+03 0.177E+01 -.181E+01 -.250E+01 -.606E-04 0.220E-03 -.194E-03
-.448E+02 -.142E+03 0.474E+02 0.454E+02 0.146E+03 -.476E+02 -.596E+00 -.320E+01 0.197E+00 0.162E-03 0.124E-02 0.520E-05
0.544E+01 0.447E+02 -.233E+02 -.523E+01 -.475E+02 0.249E+02 -.202E+00 0.274E+01 -.159E+01 -.353E-04 -.734E-04 0.537E-04
0.441E+02 0.163E+02 0.266E+02 -.465E+02 -.162E+02 -.285E+02 0.250E+01 -.367E-01 0.190E+01 -.438E-04 -.431E-04 0.684E-04
-.302E+02 0.277E+02 0.355E+02 0.315E+02 -.294E+02 -.379E+02 -.129E+01 0.169E+01 0.240E+01 0.591E-04 -.106E-03 -.763E-05
-.441E+02 -.238E+00 -.274E+02 0.462E+02 0.832E+00 0.296E+02 -.206E+01 -.593E+00 -.229E+01 0.630E-04 -.504E-04 0.679E-04
0.488E+02 -.409E+00 -.181E+02 -.520E+02 0.335E-01 0.185E+02 0.316E+01 0.318E+00 -.324E+00 -.459E-04 0.110E-04 0.203E-04
-.949E+01 -.188E+02 -.452E+02 0.109E+02 0.198E+02 0.479E+02 -.141E+01 -.102E+01 -.263E+01 -.536E-05 0.520E-04 0.368E-04
0.240E+02 -.289E+02 0.222E+02 -.267E+02 0.302E+02 -.231E+02 0.267E+01 -.136E+01 0.913E+00 0.264E-04 0.115E-03 0.186E-04
-.303E+02 -.197E+02 0.283E+02 0.326E+02 0.204E+02 -.303E+02 -.226E+01 -.667E+00 0.204E+01 -.153E-05 0.102E-03 -.151E-04
-.214E+02 -.285E+02 -.249E+02 0.222E+02 0.295E+02 0.276E+02 -.825E+00 -.107E+01 -.271E+01 -.183E-04 0.105E-03 0.251E-04
-.573E+02 -.776E+02 0.371E-01 0.636E+02 0.832E+02 -.435E+00 -.624E+01 -.560E+01 0.468E+00 -.273E-03 -.124E-03 0.428E-04
-----------------------------------------------------------------------------------------------
-.243E+02 -.216E+02 -.204E+02 0.568E-13 -.142E-13 0.134E-12 0.243E+02 0.216E+02 0.204E+02 0.719E-03 0.622E-03 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63779 2.54107 4.90691 0.018121 0.002460 -0.048257
5.29061 4.86224 3.69741 0.016136 0.013159 -0.018446
3.18838 3.61108 6.92034 -0.045666 0.082849 0.014471
2.67214 6.14785 6.01982 -0.119700 -0.020634 -0.008699
3.28464 2.39688 5.81997 -0.027569 -0.020612 -0.001782
5.86151 3.44407 4.29803 -0.043515 -0.015540 0.008047
2.50702 5.07328 7.26559 -0.000416 0.000782 -0.051060
5.51563 6.49326 3.61757 -0.006796 -0.020474 -0.003756
3.37983 1.11079 6.56116 0.007021 0.015147 0.001222
2.09327 2.41721 4.92090 0.033717 0.016030 0.020903
6.46530 2.66395 3.18806 0.019106 0.000621 0.001128
6.84189 3.73347 5.38443 0.008162 0.002168 -0.008375
1.03813 4.91201 7.42109 0.016461 -0.056369 0.030607
3.17789 5.56269 8.50232 -0.013300 0.015670 -0.016025
4.24379 7.14331 3.18664 0.020392 -0.050061 0.010045
6.59866 6.81246 2.64316 0.006094 0.022134 0.007907
5.90051 7.02011 4.96728 -0.022737 0.005028 -0.008344
3.40387 6.77944 5.98990 0.134491 0.007643 0.070414
-----------------------------------------------------------------------------------
total drift: 0.027702 -0.019335 0.002430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4042788194 eV
energy without entropy= -90.4235642765 energy(sigma->0) = -90.41070731
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.219
2 1.234 2.973 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.951 0.010 4.204
5 0.671 0.957 0.308 1.936
6 0.670 0.958 0.309 1.937
7 0.674 0.959 0.298 1.931
8 0.686 0.978 0.203 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 162.728
User time (sec): 161.824
System time (sec): 0.904
Elapsed time (sec): 162.869
Maximum memory used (kb): 890380.
Average memory used (kb): N/A
Minor page faults: 169407
Major page faults: 0
Voluntary context switches: 3211