iterations/neb0_image04_iter108_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 01:30:58
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 0.467 0.235 0.490- 5 1.64 6 1.64
2 0.519 0.486 0.403- 6 1.63 8 1.66
3 0.321 0.356 0.681- 7 1.64 5 1.65
4 0.342 0.603 0.578- 18 0.97 7 1.65
5 0.328 0.228 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.341 0.441- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.278 0.513 0.701- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.531 0.652 0.400- 16 1.47 17 1.48 15 1.50 2 1.66
9 0.330 0.102 0.656- 5 1.49
10 0.211 0.232 0.486- 5 1.49
11 0.644 0.283 0.319- 6 1.48
12 0.684 0.352 0.551- 6 1.49
13 0.131 0.532 0.693- 7 1.49
14 0.342 0.560 0.827- 7 1.48
15 0.406 0.735 0.395- 8 1.50
16 0.594 0.683 0.270- 8 1.47
17 0.606 0.702 0.518- 8 1.48
18 0.291 0.677 0.543- 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)
0.467435730 0.235218680 0.490257570
0.519393850 0.486343050 0.403475370
0.320910110 0.355674400 0.681485170
0.341901940 0.602564810 0.578228580
0.328441840 0.228140650 0.577093680
0.583282280 0.341039200 0.441455950
0.278423960 0.513182470 0.701056480
0.531325270 0.652180870 0.400434590
0.330190030 0.101998860 0.655845030
0.210660720 0.232247310 0.485546430
0.643972700 0.283468090 0.319382500
0.684009960 0.352161400 0.551124630
0.130709690 0.531627420 0.693144190
0.342061920 0.559727020 0.826766950
0.406017200 0.735166070 0.394958470
0.593807650 0.682583010 0.270327400
0.606371710 0.701768990 0.517585430
0.291169530 0.677425640 0.542889570
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)
0.46743573 0.23521868 0.49025757
0.51939385 0.48634305 0.40347537
0.32091011 0.35567440 0.68148517
0.34190194 0.60256481 0.57822858
0.32844184 0.22814065 0.57709368
0.58328228 0.34103920 0.44145595
0.27842396 0.51318247 0.70105648
0.53132527 0.65218087 0.40043459
0.33019003 0.10199886 0.65584503
0.21066072 0.23224731 0.48554643
0.64397270 0.28346809 0.31938250
0.68400996 0.35216140 0.55112463
0.13070969 0.53162742 0.69314419
0.34206192 0.55972702 0.82676695
0.40601720 0.73516607 0.39495847
0.59380765 0.68258301 0.27032740
0.60637171 0.70176899 0.51758543
0.29116953 0.67742564 0.54288957
position of ions in cartesian coordinates (Angst):
4.67435730 2.35218680 4.90257570
5.19393850 4.86343050 4.03475370
3.20910110 3.55674400 6.81485170
3.41901940 6.02564810 5.78228580
3.28441840 2.28140650 5.77093680
5.83282280 3.41039200 4.41455950
2.78423960 5.13182470 7.01056480
5.31325270 6.52180870 4.00434590
3.30190030 1.01998860 6.55845030
2.10660720 2.32247310 4.85546430
6.43972700 2.83468090 3.19382500
6.84009960 3.52161400 5.51124630
1.30709690 5.31627420 6.93144190
3.42061920 5.59727020 8.26766950
4.06017200 7.35166070 3.94958470
5.93807650 6.82583010 2.70327400
6.06371710 7.01768990 5.17585430
2.91169530 6.77425640 5.42889570
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4053 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3704273E+03 (-0.1431506E+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 = 1044.11812112
-Hartree energ DENC = -2836.85324774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21357479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00004882
eigenvalues EBANDS = -269.77604030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.42727468 eV
energy without entropy = 370.42722586 energy(sigma->0) = 370.42725841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3664596E+03 (-0.3544701E+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 = 1044.11812112
-Hartree energ DENC = -2836.85324774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21357479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00233642
eigenvalues EBANDS = -636.23791637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.96768621 eV
energy without entropy = 3.96534979 energy(sigma->0) = 3.96690741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9942682E+02 (-0.9910861E+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 = 1044.11812112
-Hartree energ DENC = -2836.85324774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21357479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02534945
eigenvalues EBANDS = -735.68775089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45913527 eV
energy without entropy = -95.48448472 energy(sigma->0) = -95.46758509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4413462E+01 (-0.4402480E+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 = 1044.11812112
-Hartree energ DENC = -2836.85324774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21357479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03812265
eigenvalues EBANDS = -740.11398567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87259686 eV
energy without entropy = -99.91071951 energy(sigma->0) = -99.88530441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8499885E-01 (-0.8496002E-01)
number of electron 50.0000011 magnetization
augmentation part 2.6672851 magnetization
Broyden mixing:
rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01
rms(prec ) = 0.27295E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -2836.85324774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21357479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03741690
eigenvalues EBANDS = -740.19827878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95759571 eV
energy without entropy = -99.99501262 energy(sigma->0) = -99.97006801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8528295E+01 (-0.2996051E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1137068 magnetization
Broyden mixing:
rms(total) = 0.11635E+01 rms(broyden)= 0.11632E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
1.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -2939.35561982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86238144
PAW double counting = 3104.61556328 -3043.01942883
entropy T*S EENTRO = 0.02480754
eigenvalues EBANDS = -634.31027621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42930028 eV
energy without entropy = -91.45410782 energy(sigma->0) = -91.43756946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8606490E+00 (-0.1750904E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0265713 magnetization
Broyden mixing:
rms(total) = 0.48028E+00 rms(broyden)= 0.48022E+00
rms(prec ) = 0.58937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.1257 1.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -2966.52427177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.98046047
PAW double counting = 4736.28904760 -4674.81666255
entropy T*S EENTRO = 0.02353618
eigenvalues EBANDS = -608.27403354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56865129 eV
energy without entropy = -90.59218747 energy(sigma->0) = -90.57649669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3995649E+00 (-0.5612009E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0478392 magnetization
Broyden mixing:
rms(total) = 0.16458E+00 rms(broyden)= 0.16456E+00
rms(prec ) = 0.22990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1823 1.1078 1.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -2982.40916620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23994726
PAW double counting = 5461.11071976 -5399.64584253
entropy T*S EENTRO = 0.02120775
eigenvalues EBANDS = -593.23922473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16908638 eV
energy without entropy = -90.19029413 energy(sigma->0) = -90.17615563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9504462E-01 (-0.1328226E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0514730 magnetization
Broyden mixing:
rms(total) = 0.44623E-01 rms(broyden)= 0.44599E-01
rms(prec ) = 0.93075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5262
2.3932 1.1090 1.1090 1.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -2998.65117883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23949841
PAW double counting = 5745.51946959 -5684.10642337
entropy T*S EENTRO = 0.01631315
eigenvalues EBANDS = -577.84499302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07404176 eV
energy without entropy = -90.09035491 energy(sigma->0) = -90.07947948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.1027485E-01 (-0.5970925E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0398599 magnetization
Broyden mixing:
rms(total) = 0.35793E-01 rms(broyden)= 0.35775E-01
rms(prec ) = 0.61822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
2.2546 2.2546 0.9430 1.1538 1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3008.09475220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62424307
PAW double counting = 5779.95410882 -5718.55523374
entropy T*S EENTRO = 0.01304633
eigenvalues EBANDS = -568.75845151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06376691 eV
energy without entropy = -90.07681324 energy(sigma->0) = -90.06811569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3893928E-02 (-0.1613210E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0468125 magnetization
Broyden mixing:
rms(total) = 0.15087E-01 rms(broyden)= 0.15079E-01
rms(prec ) = 0.36074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
2.5342 2.2379 0.9604 1.1618 1.1687 1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3008.77755711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52224325
PAW double counting = 5705.64153534 -5644.19531172
entropy T*S EENTRO = 0.01276742
eigenvalues EBANDS = -568.02461033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06766084 eV
energy without entropy = -90.08042827 energy(sigma->0) = -90.07191665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1259798E-02 (-0.5431773E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0473864 magnetization
Broyden mixing:
rms(total) = 0.14805E-01 rms(broyden)= 0.14802E-01
rms(prec ) = 0.26553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
2.6884 2.6884 0.9390 1.1951 1.1951 1.0881 1.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3011.94032696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63053315
PAW double counting = 5717.05027898 -5655.59939086
entropy T*S EENTRO = 0.01243818
eigenvalues EBANDS = -564.97572545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06892064 eV
energy without entropy = -90.08135882 energy(sigma->0) = -90.07306670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3169243E-02 (-0.3272296E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0444584 magnetization
Broyden mixing:
rms(total) = 0.79717E-02 rms(broyden)= 0.79682E-02
rms(prec ) = 0.15813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
3.7712 2.3845 2.3845 0.9431 1.1000 1.1000 1.0230 1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3013.43716710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64984456
PAW double counting = 5713.62779407 -5652.17571472
entropy T*S EENTRO = 0.01218062
eigenvalues EBANDS = -563.50229962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07208988 eV
energy without entropy = -90.08427051 energy(sigma->0) = -90.07615009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.4207294E-02 (-0.1542238E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0436818 magnetization
Broyden mixing:
rms(total) = 0.72003E-02 rms(broyden)= 0.71981E-02
rms(prec ) = 0.10485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
4.4025 2.4192 2.4192 1.1739 1.1739 1.0668 0.8965 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3014.96349876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68635925
PAW double counting = 5726.09321518 -5664.63920576
entropy T*S EENTRO = 0.01210795
eigenvalues EBANDS = -562.01854735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07629718 eV
energy without entropy = -90.08840513 energy(sigma->0) = -90.08033316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1895717E-02 (-0.2577925E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0435705 magnetization
Broyden mixing:
rms(total) = 0.41616E-02 rms(broyden)= 0.41612E-02
rms(prec ) = 0.66784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8261
5.6004 2.6953 2.1417 1.6193 1.0778 1.0778 1.1463 1.1463 0.9364 0.8199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3015.19549027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68454059
PAW double counting = 5720.75436789 -5659.30129979
entropy T*S EENTRO = 0.01212330
eigenvalues EBANDS = -561.78570693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07819289 eV
energy without entropy = -90.09031620 energy(sigma->0) = -90.08223399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2018093E-02 (-0.7667488E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0449264 magnetization
Broyden mixing:
rms(total) = 0.34717E-02 rms(broyden)= 0.34681E-02
rms(prec ) = 0.48961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
6.0572 2.9422 2.4060 1.7775 1.1101 1.1101 1.1674 1.1674 1.0102 0.9221
0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3015.12325185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66823147
PAW double counting = 5715.10343578 -5653.64828532
entropy T*S EENTRO = 0.01216075
eigenvalues EBANDS = -561.84577413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08021099 eV
energy without entropy = -90.09237173 energy(sigma->0) = -90.08426457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.9653513E-03 (-0.1972256E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0448135 magnetization
Broyden mixing:
rms(total) = 0.14643E-02 rms(broyden)= 0.14637E-02
rms(prec ) = 0.20394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9499
6.6449 3.5229 2.5269 2.1740 1.1055 1.1055 1.3628 1.1534 1.1534 0.8918
0.8791 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3015.16195468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66808125
PAW double counting = 5717.79607291 -5656.34190876
entropy T*S EENTRO = 0.01214046
eigenvalues EBANDS = -561.80687984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08117634 eV
energy without entropy = -90.09331679 energy(sigma->0) = -90.08522316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.4625657E-03 (-0.7015749E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0447854 magnetization
Broyden mixing:
rms(total) = 0.94050E-03 rms(broyden)= 0.94006E-03
rms(prec ) = 0.12030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9590
7.1191 3.7151 2.4854 2.4200 1.5838 1.0973 1.0973 1.0984 1.0984 0.9971
0.9971 0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3015.14803457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66586689
PAW double counting = 5717.87726414 -5656.42317436
entropy T*S EENTRO = 0.01214356
eigenvalues EBANDS = -561.81897686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08163890 eV
energy without entropy = -90.09378246 energy(sigma->0) = -90.08568676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1368566E-03 (-0.1650184E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0446037 magnetization
Broyden mixing:
rms(total) = 0.27590E-03 rms(broyden)= 0.27567E-03
rms(prec ) = 0.44411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0379
7.5397 4.2413 2.6527 2.4369 2.0972 1.1083 1.1083 1.4179 1.1367 1.1367
0.9653 0.9653 0.8619 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3015.15078826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66660661
PAW double counting = 5719.23519697 -5657.78131126
entropy T*S EENTRO = 0.01214435
eigenvalues EBANDS = -561.81689648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08177576 eV
energy without entropy = -90.09392011 energy(sigma->0) = -90.08582388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.8895054E-04 (-0.1268412E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0444841 magnetization
Broyden mixing:
rms(total) = 0.39957E-03 rms(broyden)= 0.39944E-03
rms(prec ) = 0.47913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9960
7.6066 4.4231 2.7872 2.3934 2.0050 1.1138 1.1138 1.4253 1.0983 1.0983
1.0981 1.0981 0.8962 0.8962 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3015.15694057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66726277
PAW double counting = 5719.92694596 -5658.47308995
entropy T*S EENTRO = 0.01214255
eigenvalues EBANDS = -561.81145779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08186471 eV
energy without entropy = -90.09400726 energy(sigma->0) = -90.08591223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1413080E-04 (-0.1711880E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0444809 magnetization
Broyden mixing:
rms(total) = 0.29776E-03 rms(broyden)= 0.29775E-03
rms(prec ) = 0.36724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0372
7.8293 4.7101 2.6598 2.6598 2.0889 1.9487 1.1081 1.1081 1.3784 1.1764
1.1764 1.1604 0.9304 0.9304 0.8867 0.8425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3015.15356304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66704482
PAW double counting = 5719.48314299 -5658.02919667
entropy T*S EENTRO = 0.01214271
eigenvalues EBANDS = -561.81472197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08187884 eV
energy without entropy = -90.09402155 energy(sigma->0) = -90.08592641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.1378554E-04 (-0.3324945E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0445586 magnetization
Broyden mixing:
rms(total) = 0.16061E-03 rms(broyden)= 0.16049E-03
rms(prec ) = 0.20423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9781
7.8985 4.8621 2.8983 2.5672 2.2797 1.6677 1.1561 1.1561 1.1195 1.1195
1.0979 1.0979 1.0091 1.0091 0.9200 0.9200 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3015.14313604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66640447
PAW double counting = 5718.80138266 -5657.34725359
entropy T*S EENTRO = 0.01214391
eigenvalues EBANDS = -561.82470636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08189263 eV
energy without entropy = -90.09403654 energy(sigma->0) = -90.08594060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1811259E-06 (-0.5721277E-07)
number of electron 50.0000010 magnetization
augmentation part 2.0445586 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.11812112
-Hartree energ DENC = -3015.14480965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66652840
PAW double counting = 5718.94819972 -5657.49408562
entropy T*S EENTRO = 0.01214399
eigenvalues EBANDS = -561.82314196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08189281 eV
energy without entropy = -90.09403680 energy(sigma->0) = -90.08594081
--------------------------------------------------------------------------------------------------------
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 -79.5883 2 -79.4277 3 -79.7456 4 -79.8817 5 -93.1332
6 -92.9285 7 -93.1356 8 -92.5737 9 -39.6946 10 -39.6445
11 -39.4410 12 -39.4800 13 -39.8128 14 -39.6992 15 -39.4841
16 -39.3349 17 -39.5708 18 -44.1910
E-fermi : -5.5898 XC(G=0): -2.6175 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4581 2.00000
2 -23.9875 2.00000
3 -23.6152 2.00000
4 -23.2285 2.00000
5 -14.0647 2.00000
6 -13.2940 2.00000
7 -12.6965 2.00000
8 -11.5211 2.00000
9 -10.4757 2.00000
10 -10.0781 2.00000
11 -9.3994 2.00000
12 -9.2766 2.00000
13 -8.9220 2.00000
14 -8.8999 2.00000
15 -8.2815 2.00000
16 -8.1276 2.00000
17 -7.9258 2.00000
18 -7.3490 2.00000
19 -7.2480 2.00000
20 -6.9425 2.00000
21 -6.7753 2.00000
22 -6.2894 2.00001
23 -6.1597 2.00042
24 -6.1278 2.00095
25 -5.7574 1.99810
26 -0.0600 0.00000
27 0.2756 0.00000
28 0.4317 0.00000
29 0.6589 0.00000
30 0.8609 0.00000
31 1.2034 0.00000
32 1.3497 0.00000
33 1.4987 0.00000
34 1.6320 0.00000
35 1.7220 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4586 2.00000
2 -23.9881 2.00000
3 -23.6156 2.00000
4 -23.2290 2.00000
5 -14.0650 2.00000
6 -13.2944 2.00000
7 -12.6967 2.00000
8 -11.5219 2.00000
9 -10.4745 2.00000
10 -10.0792 2.00000
11 -9.4014 2.00000
12 -9.2767 2.00000
13 -8.9218 2.00000
14 -8.8996 2.00000
15 -8.2820 2.00000
16 -8.1283 2.00000
17 -7.9267 2.00000
18 -7.3494 2.00000
19 -7.2486 2.00000
20 -6.9449 2.00000
21 -6.7762 2.00000
22 -6.2909 2.00001
23 -6.1611 2.00041
24 -6.1259 2.00100
25 -5.7601 2.00408
26 0.1047 0.00000
27 0.2950 0.00000
28 0.4476 0.00000
29 0.6474 0.00000
30 0.7576 0.00000
31 0.9879 0.00000
32 1.2711 0.00000
33 1.4015 0.00000
34 1.6293 0.00000
35 1.6830 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4585 2.00000
2 -23.9880 2.00000
3 -23.6157 2.00000
4 -23.2290 2.00000
5 -14.0642 2.00000
6 -13.2942 2.00000
7 -12.6989 2.00000
8 -11.5219 2.00000
9 -10.4705 2.00000
10 -10.0790 2.00000
11 -9.3999 2.00000
12 -9.2866 2.00000
13 -8.9187 2.00000
14 -8.8991 2.00000
15 -8.2817 2.00000
16 -8.1301 2.00000
17 -7.9279 2.00000
18 -7.3500 2.00000
19 -7.2448 2.00000
20 -6.9435 2.00000
21 -6.7729 2.00000
22 -6.2825 2.00001
23 -6.1643 2.00037
24 -6.1350 2.00080
25 -5.7550 1.99270
26 -0.0328 0.00000
27 0.3109 0.00000
28 0.3925 0.00000
29 0.7096 0.00000
30 0.9650 0.00000
31 1.0652 0.00000
32 1.1716 0.00000
33 1.4864 0.00000
34 1.5911 0.00000
35 1.7302 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4587 2.00000
2 -23.9879 2.00000
3 -23.6157 2.00000
4 -23.2290 2.00000
5 -14.0650 2.00000
6 -13.2942 2.00000
7 -12.6969 2.00000
8 -11.5220 2.00000
9 -10.4755 2.00000
10 -10.0786 2.00000
11 -9.4001 2.00000
12 -9.2768 2.00000
13 -8.9222 2.00000
14 -8.9012 2.00000
15 -8.2809 2.00000
16 -8.1289 2.00000
17 -7.9266 2.00000
18 -7.3494 2.00000
19 -7.2494 2.00000
20 -6.9433 2.00000
21 -6.7749 2.00000
22 -6.2903 2.00001
23 -6.1595 2.00043
24 -6.1298 2.00091
25 -5.7586 2.00092
26 0.0211 0.00000
27 0.2765 0.00000
28 0.4408 0.00000
29 0.6496 0.00000
30 0.7945 0.00000
31 1.2082 0.00000
32 1.2813 0.00000
33 1.4599 0.00000
34 1.5049 0.00000
35 1.7774 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4585 2.00000
2 -23.9881 2.00000
3 -23.6156 2.00000
4 -23.2289 2.00000
5 -14.0642 2.00000
6 -13.2942 2.00000
7 -12.6989 2.00000
8 -11.5220 2.00000
9 -10.4690 2.00000
10 -10.0797 2.00000
11 -9.4014 2.00000
12 -9.2863 2.00000
13 -8.9178 2.00000
14 -8.8984 2.00000
15 -8.2815 2.00000
16 -8.1302 2.00000
17 -7.9284 2.00000
18 -7.3496 2.00000
19 -7.2443 2.00000
20 -6.9454 2.00000
21 -6.7729 2.00000
22 -6.2835 2.00001
23 -6.1656 2.00036
24 -6.1316 2.00087
25 -5.7572 1.99764
26 0.1065 0.00000
27 0.3124 0.00000
28 0.4874 0.00000
29 0.6287 0.00000
30 0.8098 0.00000
31 1.1171 0.00000
32 1.1646 0.00000
33 1.3729 0.00000
34 1.4794 0.00000
35 1.6235 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4586 2.00000
2 -23.9880 2.00000
3 -23.6157 2.00000
4 -23.2289 2.00000
5 -14.0642 2.00000
6 -13.2942 2.00000
7 -12.6990 2.00000
8 -11.5219 2.00000
9 -10.4701 2.00000
10 -10.0790 2.00000
11 -9.4001 2.00000
12 -9.2863 2.00000
13 -8.9184 2.00000
14 -8.9001 2.00000
15 -8.2804 2.00000
16 -8.1310 2.00000
17 -7.9281 2.00000
18 -7.3495 2.00000
19 -7.2451 2.00000
20 -6.9439 2.00000
21 -6.7717 2.00000
22 -6.2830 2.00001
23 -6.1632 2.00039
24 -6.1363 2.00077
25 -5.7555 1.99391
26 0.0023 0.00000
27 0.2788 0.00000
28 0.4863 0.00000
29 0.7288 0.00000
30 0.9136 0.00000
31 1.0847 0.00000
32 1.2586 0.00000
33 1.4589 0.00000
34 1.4862 0.00000
35 1.5482 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4586 2.00000
2 -23.9878 2.00000
3 -23.6156 2.00000
4 -23.2290 2.00000
5 -14.0650 2.00000
6 -13.2943 2.00000
7 -12.6969 2.00000
8 -11.5221 2.00000
9 -10.4740 2.00000
10 -10.0793 2.00000
11 -9.4015 2.00000
12 -9.2765 2.00000
13 -8.9216 2.00000
14 -8.9005 2.00000
15 -8.2808 2.00000
16 -8.1294 2.00000
17 -7.9268 2.00000
18 -7.3492 2.00000
19 -7.2491 2.00000
20 -6.9448 2.00000
21 -6.7749 2.00000
22 -6.2911 2.00001
23 -6.1597 2.00042
24 -6.1271 2.00097
25 -5.7606 2.00507
26 0.1300 0.00000
27 0.3124 0.00000
28 0.5054 0.00000
29 0.6551 0.00000
30 0.8193 0.00000
31 0.9977 0.00000
32 1.2271 0.00000
33 1.4033 0.00000
34 1.5535 0.00000
35 1.6045 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4581 2.00000
2 -23.9876 2.00000
3 -23.6152 2.00000
4 -23.2286 2.00000
5 -14.0640 2.00000
6 -13.2940 2.00000
7 -12.6987 2.00000
8 -11.5217 2.00000
9 -10.4683 2.00000
10 -10.0794 2.00000
11 -9.4013 2.00000
12 -9.2857 2.00000
13 -8.9174 2.00000
14 -8.8991 2.00000
15 -8.2799 2.00000
16 -8.1310 2.00000
17 -7.9280 2.00000
18 -7.3487 2.00000
19 -7.2441 2.00000
20 -6.9447 2.00000
21 -6.7713 2.00000
22 -6.2832 2.00001
23 -6.1637 2.00038
24 -6.1326 2.00085
25 -5.7570 1.99723
26 0.1235 0.00000
27 0.2937 0.00000
28 0.5283 0.00000
29 0.6561 0.00000
30 0.9063 0.00000
31 1.1570 0.00000
32 1.2491 0.00000
33 1.3579 0.00000
34 1.4098 0.00000
35 1.6667 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
13.662 -16.739 -0.046 -0.018 0.012 0.058 0.023 -0.016
-16.739 20.538 0.059 0.023 -0.016 -0.075 -0.030 0.020
-0.046 0.059 -10.241 0.019 -0.045 12.648 -0.026 0.060
-0.018 0.023 0.019 -10.232 0.061 -0.026 12.636 -0.082
0.012 -0.016 -0.045 0.061 -10.313 0.060 -0.082 12.744
0.058 -0.075 12.648 -0.026 0.060 -15.540 0.034 -0.081
0.023 -0.030 -0.026 12.636 -0.082 0.034 -15.524 0.110
-0.016 0.020 0.060 -0.082 12.744 -0.081 0.110 -15.669
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.162 0.064 -0.041 0.066 0.026 -0.017
0.573 0.141 0.151 0.060 -0.040 0.030 0.012 -0.008
0.162 0.151 2.290 -0.041 0.088 0.297 -0.027 0.061
0.064 0.060 -0.041 2.294 -0.119 -0.027 0.288 -0.083
-0.041 -0.040 0.088 -0.119 2.438 0.061 -0.083 0.396
0.066 0.030 0.297 -0.027 0.061 0.043 -0.008 0.018
0.026 0.012 -0.027 0.288 -0.083 -0.008 0.042 -0.023
-0.017 -0.008 0.061 -0.083 0.396 0.018 -0.023 0.072
------------------------ 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 -49.29306 1211.13519 -117.72616 -37.42807 -133.84990 -678.02281
Hartree 718.04329 1599.01040 698.09335 -19.49555 -69.94494 -492.05285
E(xc) -204.45219 -203.59549 -204.61993 -0.08235 -0.24316 -0.44734
Local -1254.18473 -3355.39811 -1175.31256 49.14187 192.92680 1160.32769
n-local 15.02141 16.86860 16.77852 -0.97558 -0.30807 1.31381
augment 7.75026 5.99382 8.04472 0.65672 0.62863 0.13543
Kinetic 757.98188 714.32098 766.46671 9.02555 10.33617 6.95198
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6000799 -4.1315574 -0.7423004 0.8425982 -0.4544760 -1.7940986
in kB -2.5636117 -6.6194875 -1.1892969 1.3499918 -0.7281511 -2.8744640
external PRESSURE = -3.4574654 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
-----------------------------------------------------------------------------------------------
-.532E+02 0.194E+03 0.635E+02 0.583E+02 -.213E+03 -.710E+02 -.525E+01 0.190E+02 0.756E+01 0.396E-05 0.868E-04 -.686E-04
-.451E+02 -.373E+02 0.139E+03 0.306E+02 0.349E+02 -.146E+03 0.145E+02 0.276E+01 0.731E+01 0.147E-03 0.126E-03 -.215E-04
0.577E+02 0.752E+02 -.178E+03 -.504E+02 -.817E+02 0.195E+03 -.744E+01 0.655E+01 -.164E+02 -.126E-03 -.787E-04 -.286E-04
0.312E+02 -.138E+03 -.828E+01 0.496E+00 0.126E+03 -.865E+00 -.318E+02 0.129E+02 0.912E+01 0.515E-04 0.143E-03 0.155E-03
0.113E+03 0.146E+03 -.641E+01 -.115E+03 -.148E+03 0.572E+01 0.222E+01 0.236E+01 0.696E+00 -.419E-03 0.962E-05 0.251E-03
-.170E+03 0.590E+02 0.424E+02 0.173E+03 -.598E+02 -.431E+02 -.373E+01 0.717E+00 0.629E+00 0.236E-03 0.361E-03 -.228E-03
0.107E+03 -.646E+02 -.146E+03 -.109E+03 0.674E+02 0.147E+03 0.152E+01 -.296E+01 -.122E+01 -.960E-04 -.875E-04 0.136E-03
-.565E+02 -.145E+03 0.589E+02 0.592E+02 0.150E+03 -.605E+02 -.302E+01 -.532E+01 0.155E+01 -.308E-04 -.321E-04 -.343E-05
0.895E+01 0.434E+02 -.252E+02 -.889E+01 -.460E+02 0.269E+02 -.497E-01 0.271E+01 -.169E+01 -.398E-04 -.205E-04 -.206E-04
0.453E+02 0.158E+02 0.271E+02 -.478E+02 -.157E+02 -.290E+02 0.247E+01 -.792E-01 0.193E+01 -.687E-05 -.730E-05 0.248E-04
-.317E+02 0.223E+02 0.404E+02 0.331E+02 -.236E+02 -.432E+02 -.131E+01 0.124E+01 0.266E+01 0.117E-04 0.113E-05 0.992E-05
-.469E+02 0.438E+01 -.271E+02 0.489E+02 -.406E+01 0.293E+02 -.211E+01 -.197E+00 -.229E+01 0.195E-04 0.840E-05 -.349E-04
0.512E+02 -.110E+02 -.120E+02 -.544E+02 0.113E+02 0.120E+02 0.310E+01 -.389E+00 0.201E+00 0.740E-05 -.676E-05 0.198E-04
-.809E+01 -.196E+02 -.488E+02 0.937E+01 0.205E+02 0.517E+02 -.143E+01 -.103E+01 -.269E+01 -.269E-04 0.171E-04 0.140E-05
0.204E+02 -.374E+02 0.216E+02 -.227E+02 0.389E+02 -.220E+02 0.237E+01 -.172E+01 0.162E+00 0.658E-04 -.262E-05 0.996E-05
-.216E+02 -.211E+02 0.390E+02 0.233E+02 0.219E+02 -.421E+02 -.128E+01 -.649E+00 0.283E+01 -.257E-04 0.172E-05 0.385E-04
-.333E+02 -.289E+02 -.227E+02 0.351E+02 0.301E+02 0.253E+02 -.156E+01 -.108E+01 -.256E+01 -.743E-04 -.116E-04 -.645E-04
0.599E+02 -.855E+02 0.315E+02 -.641E+02 0.918E+02 -.347E+02 0.414E+01 -.646E+01 0.320E+01 -.301E-04 0.960E-04 -.218E-04
-----------------------------------------------------------------------------------------------
0.286E+02 -.283E+02 -.110E+02 0.142E-13 0.284E-13 0.426E-13 -.286E+02 0.283E+02 0.110E+02 -.333E-03 0.604E-03 0.153E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67436 2.35219 4.90258 -0.185126 -0.007950 0.013674
5.19394 4.86343 4.03475 -0.025530 0.359848 -0.058007
3.20910 3.55674 6.81485 -0.116150 0.086270 0.025283
3.41902 6.02565 5.78229 -0.038410 0.238638 -0.016995
3.28442 2.28141 5.77094 0.009184 0.061844 0.001135
5.83282 3.41039 4.41456 0.145192 -0.034676 -0.084865
2.78424 5.13182 7.01056 -0.043977 -0.219217 0.187532
5.31325 6.52181 4.00435 -0.332151 -0.191663 -0.058904
3.30190 1.01999 6.55845 0.005630 0.049397 0.028473
2.10661 2.32247 4.85546 0.042713 0.009867 -0.005178
6.43973 2.83468 3.19383 0.072359 -0.079076 -0.096033
6.84010 3.52161 5.51125 -0.029525 0.121495 -0.010637
1.30710 5.31627 6.93144 -0.063722 -0.091311 0.215915
3.42062 5.59727 8.26767 -0.153336 -0.104082 0.157655
4.06017 7.35166 3.94958 0.030227 -0.254683 -0.205999
5.93808 6.82583 2.70327 0.417323 0.103033 -0.194995
6.06372 7.01769 5.17585 0.289116 0.042296 0.078107
2.91170 6.77426 5.42890 -0.023816 -0.090031 0.023840
-----------------------------------------------------------------------------------
total drift: -0.016527 0.003938 0.003903
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0818928094 eV
energy without entropy= -90.0940367994 energy(sigma->0) = -90.08594081
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.216
2 1.232 2.975 0.005 4.212
3 1.236 2.972 0.005 4.212
4 1.246 2.961 0.010 4.217
5 0.672 0.955 0.304 1.930
6 0.670 0.961 0.313 1.945
7 0.676 0.966 0.303 1.946
8 0.683 0.965 0.205 1.853
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
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 0.152 0.001 0.000 0.153
16 0.154 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.216
User time (sec): 160.300
System time (sec): 0.916
Elapsed time (sec): 161.371
Maximum memory used (kb): 892440.
Average memory used (kb): N/A
Minor page faults: 163073
Major page faults: 0
Voluntary context switches: 4352