./iterations/neb0_image05_iter202_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 05:55:04
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 0.474 0.244 0.489- 6 1.63 5 1.65
2 0.558 0.499 0.497- 6 1.64 8 1.65
3 0.281 0.363 0.640- 5 1.63 7 1.65
4 0.190 0.597 0.525- 18 0.97 7 1.66
5 0.327 0.227 0.563- 9 1.48 10 1.48 3 1.63 1 1.65
6 0.602 0.343 0.467- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.245 0.522 0.663- 13 1.49 14 1.51 3 1.65 4 1.66
8 0.563 0.655 0.443- 17 1.48 15 1.50 16 1.50 2 1.65
9 0.338 0.116 0.661- 5 1.48
10 0.226 0.193 0.460- 5 1.48
11 0.645 0.336 0.325- 6 1.49
12 0.710 0.307 0.564- 6 1.50
13 0.134 0.522 0.763- 7 1.49
14 0.369 0.597 0.706- 7 1.51
15 0.476 0.732 0.538- 8 1.50
16 0.510 0.665 0.302- 8 1.50
17 0.702 0.706 0.442- 8 1.48
18 0.260 0.650 0.483- 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)
0.474066840 0.243762760 0.489463510
0.558349780 0.498816630 0.497355790
0.281356650 0.362793070 0.640403580
0.190261030 0.596889160 0.524786290
0.327075700 0.226936000 0.562526690
0.601533410 0.343393560 0.467381930
0.244930240 0.522051380 0.662981590
0.562931480 0.654566410 0.442635980
0.338316070 0.116466370 0.660986950
0.225676990 0.192745530 0.459616210
0.644830530 0.335554420 0.325451970
0.710148740 0.307018580 0.563820970
0.134269020 0.522378370 0.762753460
0.368954380 0.596586960 0.705627560
0.475871350 0.732189790 0.537527300
0.509821590 0.664686820 0.302300880
0.702181590 0.705510410 0.442325880
0.259510630 0.650171760 0.483111620
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)
0.47406684 0.24376276 0.48946351
0.55834978 0.49881663 0.49735579
0.28135665 0.36279307 0.64040358
0.19026103 0.59688916 0.52478629
0.32707570 0.22693600 0.56252669
0.60153341 0.34339356 0.46738193
0.24493024 0.52205138 0.66298159
0.56293148 0.65456641 0.44263598
0.33831607 0.11646637 0.66098695
0.22567699 0.19274553 0.45961621
0.64483053 0.33555442 0.32545197
0.71014874 0.30701858 0.56382097
0.13426902 0.52237837 0.76275346
0.36895438 0.59658696 0.70562756
0.47587135 0.73218979 0.53752730
0.50982159 0.66468682 0.30230088
0.70218159 0.70551041 0.44232588
0.25951063 0.65017176 0.48311162
position of ions in cartesian coordinates (Angst):
4.74066840 2.43762760 4.89463510
5.58349780 4.98816630 4.97355790
2.81356650 3.62793070 6.40403580
1.90261030 5.96889160 5.24786290
3.27075700 2.26936000 5.62526690
6.01533410 3.43393560 4.67381930
2.44930240 5.22051380 6.62981590
5.62931480 6.54566410 4.42635980
3.38316070 1.16466370 6.60986950
2.25676990 1.92745530 4.59616210
6.44830530 3.35554420 3.25451970
7.10148740 3.07018580 5.63820970
1.34269020 5.22378370 7.62753460
3.68954380 5.96586960 7.05627560
4.75871350 7.32189790 5.37527300
5.09821590 6.64686820 3.02300880
7.02181590 7.05510410 4.42325880
2.59510630 6.50171760 4.83111620
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
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) : 0.3683110E+03 (-0.1430084E+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 = 943.39082951
-Hartree energ DENC = -2738.16794632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95900364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00560784
eigenvalues EBANDS = -269.59004776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.31104922 eV
energy without entropy = 368.31665706 energy(sigma->0) = 368.31291850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3640874E+03 (-0.3502689E+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 = 943.39082951
-Hartree energ DENC = -2738.16794632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95900364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00760342
eigenvalues EBANDS = -633.69070719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.22360105 eV
energy without entropy = 4.21599762 energy(sigma->0) = 4.22106657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9968114E+02 (-0.9934648E+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 = 943.39082951
-Hartree energ DENC = -2738.16794632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95900364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01878189
eigenvalues EBANDS = -733.38302624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45753953 eV
energy without entropy = -95.47632142 energy(sigma->0) = -95.46380016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4542009E+01 (-0.4531689E+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 = 943.39082951
-Hartree energ DENC = -2738.16794632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95900364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02572721
eigenvalues EBANDS = -737.93198068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99954865 eV
energy without entropy = -100.02527587 energy(sigma->0) = -100.00812439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9015078E-01 (-0.9010917E-01)
number of electron 50.0000016 magnetization
augmentation part 2.6670769 magnetization
Broyden mixing:
rms(total) = 0.22134E+01 rms(broyden)= 0.22124E+01
rms(prec ) = 0.27213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2738.16794632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95900364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02546926
eigenvalues EBANDS = -738.02187351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08969943 eV
energy without entropy = -100.11516869 energy(sigma->0) = -100.09818919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8533088E+01 (-0.3078512E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1056715 magnetization
Broyden mixing:
rms(total) = 0.11652E+01 rms(broyden)= 0.11648E+01
rms(prec ) = 0.12974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2840.29956675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67550141
PAW double counting = 3096.17210586 -3034.56800516
entropy T*S EENTRO = 0.02405059
eigenvalues EBANDS = -632.58667796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55661131 eV
energy without entropy = -91.58066189 energy(sigma->0) = -91.56462817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7936102E+00 (-0.1806241E+00)
number of electron 50.0000011 magnetization
augmentation part 2.0190892 magnetization
Broyden mixing:
rms(total) = 0.48130E+00 rms(broyden)= 0.48123E+00
rms(prec ) = 0.58642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
1.1371 1.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2866.07184449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73022126
PAW double counting = 4702.96744220 -4641.46479326
entropy T*S EENTRO = 0.02139864
eigenvalues EBANDS = -607.97140616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76300111 eV
energy without entropy = -90.78439975 energy(sigma->0) = -90.77013399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3702159E+00 (-0.5270584E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0419849 magnetization
Broyden mixing:
rms(total) = 0.16907E+00 rms(broyden)= 0.16905E+00
rms(prec ) = 0.22975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2110 1.0975 1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2880.94545763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94250396
PAW double counting = 5405.05934342 -5343.56054249
entropy T*S EENTRO = 0.01772498
eigenvalues EBANDS = -593.93233816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39278522 eV
energy without entropy = -90.41051020 energy(sigma->0) = -90.39869355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8629343E-01 (-0.1380789E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0448571 magnetization
Broyden mixing:
rms(total) = 0.43454E-01 rms(broyden)= 0.43431E-01
rms(prec ) = 0.85803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
2.3572 1.1047 1.1047 1.4903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2897.02374852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97015320
PAW double counting = 5721.82260575 -5660.38347755
entropy T*S EENTRO = 0.01655153
eigenvalues EBANDS = -578.73455690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30649179 eV
energy without entropy = -90.32304332 energy(sigma->0) = -90.31200897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6471891E-02 (-0.4375133E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0344038 magnetization
Broyden mixing:
rms(total) = 0.31110E-01 rms(broyden)= 0.31095E-01
rms(prec ) = 0.54325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.2541 2.2541 0.9326 1.1290 1.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2905.58146936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32013271
PAW double counting = 5751.63775526 -5690.21134010
entropy T*S EENTRO = 0.01686634
eigenvalues EBANDS = -570.50794547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30001990 eV
energy without entropy = -90.31688624 energy(sigma->0) = -90.30564201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3184996E-02 (-0.6970022E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0367973 magnetization
Broyden mixing:
rms(total) = 0.13814E-01 rms(broyden)= 0.13811E-01
rms(prec ) = 0.33626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
2.6499 1.9585 1.0635 1.1215 1.2318 1.2318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2906.71045990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27864414
PAW double counting = 5702.99148521 -5641.53261598
entropy T*S EENTRO = 0.01710568
eigenvalues EBANDS = -569.37334475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30320490 eV
energy without entropy = -90.32031058 energy(sigma->0) = -90.30890679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2568737E-02 (-0.6305983E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0402501 magnetization
Broyden mixing:
rms(total) = 0.11707E-01 rms(broyden)= 0.11698E-01
rms(prec ) = 0.23406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
2.6778 2.5714 0.9569 1.1285 1.1285 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2909.33959478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35779325
PAW double counting = 5702.22063674 -5640.75102676
entropy T*S EENTRO = 0.01700321
eigenvalues EBANDS = -566.83656601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30577364 eV
energy without entropy = -90.32277685 energy(sigma->0) = -90.31144137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.2771283E-02 (-0.1343080E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0394284 magnetization
Broyden mixing:
rms(total) = 0.77942E-02 rms(broyden)= 0.77932E-02
rms(prec ) = 0.15163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6748
3.4911 2.6053 1.9670 0.9179 1.0839 1.0839 1.1249 1.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2910.46919527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34751663
PAW double counting = 5680.63090893 -5619.15650506
entropy T*S EENTRO = 0.01730620
eigenvalues EBANDS = -565.70455705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30854492 eV
energy without entropy = -90.32585112 energy(sigma->0) = -90.31431365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.3248682E-02 (-0.1430319E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0382506 magnetization
Broyden mixing:
rms(total) = 0.59220E-02 rms(broyden)= 0.59192E-02
rms(prec ) = 0.93698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
4.3918 2.5109 2.3752 1.0287 1.0287 1.1347 1.1347 1.0030 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2911.98036569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38043010
PAW double counting = 5690.91210680 -5629.43793637
entropy T*S EENTRO = 0.01756222
eigenvalues EBANDS = -564.22957137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31179360 eV
energy without entropy = -90.32935582 energy(sigma->0) = -90.31764767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2259627E-02 (-0.4175813E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0372931 magnetization
Broyden mixing:
rms(total) = 0.38056E-02 rms(broyden)= 0.38041E-02
rms(prec ) = 0.60097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8098
5.3190 2.7277 2.2554 1.5407 1.1040 1.1040 1.0886 1.0886 0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2912.50519276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39406776
PAW double counting = 5695.47113882 -5633.99988381
entropy T*S EENTRO = 0.01763341
eigenvalues EBANDS = -563.71779736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31405323 eV
energy without entropy = -90.33168664 energy(sigma->0) = -90.31993103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1886173E-02 (-0.8573740E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0391290 magnetization
Broyden mixing:
rms(total) = 0.43566E-02 rms(broyden)= 0.43527E-02
rms(prec ) = 0.58473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8879
6.1409 3.0875 2.5292 1.7864 1.0281 1.0281 1.1373 1.1373 1.0644 0.9725
0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2912.40560317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37572020
PAW double counting = 5689.27538056 -5627.79946171
entropy T*S EENTRO = 0.01773123
eigenvalues EBANDS = -563.80568721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31593940 eV
energy without entropy = -90.33367063 energy(sigma->0) = -90.32184981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.6778764E-03 (-0.2372426E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0387282 magnetization
Broyden mixing:
rms(total) = 0.19817E-02 rms(broyden)= 0.19806E-02
rms(prec ) = 0.25794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7902
6.3681 3.0010 2.4712 1.8738 0.9874 0.9874 1.1029 1.1029 1.0102 1.0102
0.9087 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2912.51902581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37882722
PAW double counting = 5692.91778665 -5631.44311182
entropy T*S EENTRO = 0.01788346
eigenvalues EBANDS = -563.69495767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31661728 eV
energy without entropy = -90.33450073 energy(sigma->0) = -90.32257843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7865383E-04 (-0.5487468E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0385474 magnetization
Broyden mixing:
rms(total) = 0.11854E-02 rms(broyden)= 0.11847E-02
rms(prec ) = 0.17037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7709
6.5215 3.0022 2.5108 2.0354 1.0795 1.0795 1.1141 1.1141 0.9672 0.9509
0.9509 0.8477 0.8477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2912.51388581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37867931
PAW double counting = 5692.97001547 -5631.49554243
entropy T*S EENTRO = 0.01787183
eigenvalues EBANDS = -563.69981501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31669593 eV
energy without entropy = -90.33456776 energy(sigma->0) = -90.32265321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.2489070E-03 (-0.3465368E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0383229 magnetization
Broyden mixing:
rms(total) = 0.73792E-03 rms(broyden)= 0.73729E-03
rms(prec ) = 0.10819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8889
7.4901 3.7834 2.5895 2.2475 1.5161 0.9282 0.9282 1.0767 1.0767 1.0795
1.0795 0.9375 0.8997 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2912.50853163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37835243
PAW double counting = 5693.66384306 -5632.18954477
entropy T*S EENTRO = 0.01786831
eigenvalues EBANDS = -563.70491292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31694484 eV
energy without entropy = -90.33481314 energy(sigma->0) = -90.32290094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1476448E-03 (-0.1239879E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0383355 magnetization
Broyden mixing:
rms(total) = 0.54207E-03 rms(broyden)= 0.54199E-03
rms(prec ) = 0.72705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8808
7.5387 4.0437 2.6305 2.4294 1.7523 1.0705 1.0705 0.8944 0.8944 1.1106
1.1106 0.9654 0.9654 0.9069 0.8288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2912.47719950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37649948
PAW double counting = 5693.28820660 -5631.81352490
entropy T*S EENTRO = 0.01788082
eigenvalues EBANDS = -563.73493568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31709248 eV
energy without entropy = -90.33497330 energy(sigma->0) = -90.32305276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.5074995E-04 (-0.1656262E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0384750 magnetization
Broyden mixing:
rms(total) = 0.47978E-03 rms(broyden)= 0.47934E-03
rms(prec ) = 0.64121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.7061 4.5941 2.7351 2.5451 1.5266 1.5266 0.9709 0.9709 1.1226 1.1226
1.1827 1.1827 0.9317 0.8954 0.8758 0.8758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2912.45201856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37547738
PAW double counting = 5692.69140573 -5631.21640312
entropy T*S EENTRO = 0.01790568
eigenvalues EBANDS = -563.75949105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31714323 eV
energy without entropy = -90.33504891 energy(sigma->0) = -90.32311179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1750808E-04 (-0.5707716E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0384420 magnetization
Broyden mixing:
rms(total) = 0.26322E-03 rms(broyden)= 0.26291E-03
rms(prec ) = 0.32563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
7.8727 4.6184 2.8775 2.5218 1.9251 0.9872 0.9872 1.1254 1.1254 1.1527
1.1527 1.1743 0.9842 0.8938 0.8938 0.8395 0.8395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2912.46051274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37600743
PAW double counting = 5692.87692416 -5631.40226506
entropy T*S EENTRO = 0.01795650
eigenvalues EBANDS = -563.75125173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31716074 eV
energy without entropy = -90.33511724 energy(sigma->0) = -90.32314624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2437930E-05 (-0.2823483E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0384420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.39082951
-Hartree energ DENC = -2912.46456141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37629588
PAW double counting = 5692.89584034 -5631.42125419
entropy T*S EENTRO = 0.01795860
eigenvalues EBANDS = -563.74742310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31716318 eV
energy without entropy = -90.33512178 energy(sigma->0) = -90.32314938
--------------------------------------------------------------------------------------------------------
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 -79.7394 2 -79.7654 3 -79.6058 4 -79.5614 5 -93.0938
6 -93.1528 7 -92.9529 8 -92.9599 9 -39.6157 10 -39.6164
11 -39.7113 12 -39.6434 13 -39.5317 14 -39.4632 15 -39.9747
16 -39.8623 17 -39.9300 18 -43.9289
E-fermi : -5.7407 XC(G=0): -2.6323 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2180 2.00000
2 -24.0333 2.00000
3 -23.6815 2.00000
4 -23.3538 2.00000
5 -14.0808 2.00000
6 -13.4508 2.00000
7 -12.4957 2.00000
8 -11.5009 2.00000
9 -10.6024 2.00000
10 -9.7686 2.00000
11 -9.6759 2.00000
12 -9.2751 2.00000
13 -8.8657 2.00000
14 -8.7996 2.00000
15 -8.4512 2.00000
16 -8.0379 2.00000
17 -7.9143 2.00000
18 -7.8085 2.00000
19 -7.2091 2.00000
20 -6.9535 2.00000
21 -6.7059 2.00000
22 -6.6158 2.00000
23 -6.3468 2.00016
24 -6.1166 2.02312
25 -5.8990 1.97575
26 -0.1403 0.00000
27 0.0957 0.00000
28 0.3615 0.00000
29 0.6384 0.00000
30 0.7116 0.00000
31 1.3282 0.00000
32 1.3662 0.00000
33 1.5322 0.00000
34 1.5679 0.00000
35 1.8373 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2185 2.00000
2 -24.0338 2.00000
3 -23.6819 2.00000
4 -23.3544 2.00000
5 -14.0810 2.00000
6 -13.4512 2.00000
7 -12.4963 2.00000
8 -11.5007 2.00000
9 -10.6033 2.00000
10 -9.7680 2.00000
11 -9.6751 2.00000
12 -9.2761 2.00000
13 -8.8686 2.00000
14 -8.8006 2.00000
15 -8.4517 2.00000
16 -8.0407 2.00000
17 -7.9119 2.00000
18 -7.8064 2.00000
19 -7.2115 2.00000
20 -6.9557 2.00000
21 -6.7084 2.00000
22 -6.6153 2.00000
23 -6.3477 2.00015
24 -6.1165 2.02316
25 -5.9022 1.98392
26 -0.0636 0.00000
27 0.3090 0.00000
28 0.3495 0.00000
29 0.5646 0.00000
30 0.8155 0.00000
31 0.9639 0.00000
32 1.2287 0.00000
33 1.4035 0.00000
34 1.5715 0.00000
35 1.6974 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2185 2.00000
2 -24.0338 2.00000
3 -23.6820 2.00000
4 -23.3542 2.00000
5 -14.0805 2.00000
6 -13.4514 2.00000
7 -12.4974 2.00000
8 -11.5015 2.00000
9 -10.5983 2.00000
10 -9.7672 2.00000
11 -9.6836 2.00000
12 -9.2749 2.00000
13 -8.8624 2.00000
14 -8.8005 2.00000
15 -8.4542 2.00000
16 -8.0464 2.00000
17 -7.9091 2.00000
18 -7.8100 2.00000
19 -7.2097 2.00000
20 -6.9502 2.00000
21 -6.7077 2.00000
22 -6.6168 2.00000
23 -6.3485 2.00015
24 -6.1159 2.02337
25 -5.8968 1.96986
26 -0.1010 0.00000
27 0.1447 0.00000
28 0.5671 0.00000
29 0.5885 0.00000
30 0.6113 0.00000
31 1.0452 0.00000
32 1.3424 0.00000
33 1.4038 0.00000
34 1.5131 0.00000
35 1.7647 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2186 2.00000
2 -24.0338 2.00000
3 -23.6821 2.00000
4 -23.3542 2.00000
5 -14.0810 2.00000
6 -13.4511 2.00000
7 -12.4961 2.00000
8 -11.5014 2.00000
9 -10.6026 2.00000
10 -9.7691 2.00000
11 -9.6762 2.00000
12 -9.2757 2.00000
13 -8.8661 2.00000
14 -8.8001 2.00000
15 -8.4518 2.00000
16 -8.0385 2.00000
17 -7.9149 2.00000
18 -7.8091 2.00000
19 -7.2093 2.00000
20 -6.9547 2.00000
21 -6.7063 2.00000
22 -6.6164 2.00000
23 -6.3480 2.00015
24 -6.1168 2.02305
25 -5.9001 1.97866
26 -0.1430 0.00000
27 0.1271 0.00000
28 0.5475 0.00000
29 0.6222 0.00000
30 0.7422 0.00000
31 0.9638 0.00000
32 1.3420 0.00000
33 1.5100 0.00000
34 1.6353 0.00000
35 1.6810 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0338 2.00000
3 -23.6820 2.00000
4 -23.3543 2.00000
5 -14.0804 2.00000
6 -13.4514 2.00000
7 -12.4978 2.00000
8 -11.5005 2.00000
9 -10.5987 2.00000
10 -9.7663 2.00000
11 -9.6824 2.00000
12 -9.2753 2.00000
13 -8.8649 2.00000
14 -8.8009 2.00000
15 -8.4541 2.00000
16 -8.0486 2.00000
17 -7.9060 2.00000
18 -7.8075 2.00000
19 -7.2114 2.00000
20 -6.9515 2.00000
21 -6.7097 2.00000
22 -6.6154 2.00000
23 -6.3490 2.00015
24 -6.1149 2.02370
25 -5.8989 1.97537
26 -0.0092 0.00000
27 0.2988 0.00000
28 0.4630 0.00000
29 0.6338 0.00000
30 0.7324 0.00000
31 0.9792 0.00000
32 1.2128 0.00000
33 1.2874 0.00000
34 1.4366 0.00000
35 1.4898 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2186 2.00000
2 -24.0337 2.00000
3 -23.6820 2.00000
4 -23.3542 2.00000
5 -14.0804 2.00000
6 -13.4514 2.00000
7 -12.4975 2.00000
8 -11.5014 2.00000
9 -10.5982 2.00000
10 -9.7673 2.00000
11 -9.6835 2.00000
12 -9.2750 2.00000
13 -8.8623 2.00000
14 -8.8004 2.00000
15 -8.4543 2.00000
16 -8.0463 2.00000
17 -7.9090 2.00000
18 -7.8100 2.00000
19 -7.2093 2.00000
20 -6.9505 2.00000
21 -6.7074 2.00000
22 -6.6168 2.00000
23 -6.3490 2.00015
24 -6.1154 2.02355
25 -5.8969 1.97000
26 -0.1023 0.00000
27 0.1456 0.00000
28 0.5791 0.00000
29 0.7219 0.00000
30 0.8251 0.00000
31 1.0193 0.00000
32 1.0899 0.00000
33 1.3098 0.00000
34 1.4450 0.00000
35 1.5710 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2185 2.00000
2 -24.0337 2.00000
3 -23.6819 2.00000
4 -23.3544 2.00000
5 -14.0810 2.00000
6 -13.4512 2.00000
7 -12.4964 2.00000
8 -11.5006 2.00000
9 -10.6030 2.00000
10 -9.7681 2.00000
11 -9.6752 2.00000
12 -9.2761 2.00000
13 -8.8685 2.00000
14 -8.8006 2.00000
15 -8.4519 2.00000
16 -8.0405 2.00000
17 -7.9118 2.00000
18 -7.8064 2.00000
19 -7.2109 2.00000
20 -6.9562 2.00000
21 -6.7084 2.00000
22 -6.6150 2.00000
23 -6.3485 2.00015
24 -6.1158 2.02341
25 -5.9020 1.98344
26 -0.0643 0.00000
27 0.2804 0.00000
28 0.4944 0.00000
29 0.6031 0.00000
30 0.8916 0.00000
31 1.0073 0.00000
32 1.0990 0.00000
33 1.2978 0.00000
34 1.5105 0.00000
35 1.6127 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2181 2.00000
2 -24.0333 2.00000
3 -23.6815 2.00000
4 -23.3539 2.00000
5 -14.0802 2.00000
6 -13.4512 2.00000
7 -12.4975 2.00000
8 -11.5001 2.00000
9 -10.5984 2.00000
10 -9.7661 2.00000
11 -9.6820 2.00000
12 -9.2751 2.00000
13 -8.8646 2.00000
14 -8.8006 2.00000
15 -8.4539 2.00000
16 -8.0482 2.00000
17 -7.9054 2.00000
18 -7.8069 2.00000
19 -7.2104 2.00000
20 -6.9512 2.00000
21 -6.7088 2.00000
22 -6.6146 2.00000
23 -6.3491 2.00015
24 -6.1137 2.02411
25 -5.8985 1.97435
26 -0.0050 0.00000
27 0.2641 0.00000
28 0.4925 0.00000
29 0.7560 0.00000
30 0.9168 0.00000
31 1.0292 0.00000
32 1.1164 0.00000
33 1.2268 0.00000
34 1.2885 0.00000
35 1.5959 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
13.688 -16.772 -0.040 -0.023 0.006 0.051 0.029 -0.008
-16.772 20.581 0.051 0.029 -0.008 -0.065 -0.037 0.010
-0.040 0.051 -10.269 0.010 -0.052 12.687 -0.013 0.069
-0.023 0.029 0.010 -10.248 0.046 -0.013 12.660 -0.062
0.006 -0.008 -0.052 0.046 -10.360 0.069 -0.062 12.809
0.051 -0.065 12.687 -0.013 0.069 -15.595 0.018 -0.093
0.029 -0.037 -0.013 12.660 -0.062 0.018 -15.558 0.083
-0.008 0.010 0.069 -0.062 12.809 -0.093 0.083 -15.759
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.144 0.080 -0.020 0.058 0.033 -0.009
0.575 0.140 0.132 0.075 -0.021 0.026 0.015 -0.004
0.144 0.132 2.290 -0.027 0.107 0.294 -0.015 0.071
0.080 0.075 -0.027 2.262 -0.088 -0.015 0.268 -0.063
-0.020 -0.021 0.107 -0.088 2.472 0.072 -0.063 0.419
0.058 0.026 0.294 -0.015 0.072 0.042 -0.005 0.020
0.033 0.015 -0.015 0.268 -0.063 -0.005 0.037 -0.018
-0.009 -0.004 0.071 -0.063 0.419 0.020 -0.018 0.079
------------------------ 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 564.07539 1052.94582 -673.63241 -37.85543 -100.31023 -430.74816
Hartree 1244.68929 1464.37955 203.39588 -41.75750 -56.15098 -295.59099
E(xc) -204.07420 -203.40302 -204.43166 0.07092 -0.11630 -0.33924
Local -2388.50097 -3069.26988 -123.83469 86.12230 148.88907 711.12369
n-local 16.72438 16.11073 16.70865 0.86883 -1.43123 -0.39777
augment 7.25174 6.47962 7.92227 -0.53083 0.60265 0.71768
Kinetic 749.07268 722.21214 763.20227 -6.80711 8.53990 14.92212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2286394 -3.0119986 -3.1366202 0.1111751 0.0228836 -0.3126763
in kB -5.1728529 -4.8257558 -5.0254218 0.1781222 0.0366635 -0.5009628
external PRESSURE = -5.0080102 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
-----------------------------------------------------------------------------------------------
-.523E+02 0.179E+03 0.785E+02 0.548E+02 -.196E+03 -.880E+02 -.275E+01 0.165E+02 0.948E+01 0.392E-03 -.196E-02 -.648E-03
-.835E+02 -.718E+02 -.213E+02 0.746E+02 0.719E+02 0.382E+02 0.889E+01 0.187E+00 -.169E+02 0.584E-03 -.103E-02 -.319E-03
0.887E+02 0.654E+02 -.136E+03 -.914E+02 -.687E+02 0.147E+03 0.271E+01 0.345E+01 -.116E+02 -.239E-04 -.191E-02 0.264E-03
0.168E+03 -.105E+03 0.883E+02 -.206E+03 0.976E+02 -.969E+02 0.387E+02 0.690E+01 0.886E+01 -.449E-03 -.231E-04 -.897E-03
0.848E+02 0.156E+03 -.409E+01 -.873E+02 -.159E+03 0.426E+01 0.253E+01 0.301E+01 -.176E+00 -.462E-03 -.531E-03 0.356E-03
-.160E+03 0.640E+02 0.547E+02 0.164E+03 -.643E+02 -.560E+02 -.283E+01 0.402E+00 0.134E+01 0.404E-03 0.470E-04 -.127E-03
0.432E+02 -.747E+02 -.144E+03 -.431E+02 0.778E+02 0.146E+03 0.491E-01 -.314E+01 -.213E+01 0.338E-04 -.111E-02 -.227E-03
-.448E+02 -.145E+03 0.603E+02 0.453E+02 0.147E+03 -.615E+02 -.681E+00 -.276E+01 0.114E+01 0.159E-03 -.323E-03 -.940E-04
0.433E+01 0.414E+02 -.315E+02 -.406E+01 -.437E+02 0.337E+02 -.234E+00 0.239E+01 -.211E+01 0.274E-04 -.118E-03 0.572E-04
0.365E+02 0.251E+02 0.311E+02 -.387E+02 -.258E+02 -.334E+02 0.220E+01 0.736E+00 0.219E+01 -.124E-04 -.121E-03 -.496E-04
-.257E+02 0.106E+02 0.478E+02 0.266E+02 -.109E+02 -.508E+02 -.917E+00 0.155E+00 0.304E+01 0.565E-04 -.182E-03 -.997E-04
-.425E+02 0.173E+02 -.237E+02 0.446E+02 -.181E+02 0.256E+02 -.227E+01 0.746E+00 -.203E+01 0.911E-04 -.152E-03 0.103E-04
0.346E+02 -.740E+01 -.410E+02 -.369E+02 0.748E+01 0.431E+02 0.236E+01 0.123E-01 -.213E+01 -.156E-03 -.141E-03 0.122E-03
-.218E+02 -.296E+02 -.367E+02 0.240E+02 0.309E+02 0.376E+02 -.251E+01 -.150E+01 -.838E+00 0.179E-03 0.103E-03 0.103E-03
0.480E+01 -.371E+02 -.163E+02 -.638E+01 0.387E+02 0.181E+02 0.170E+01 -.156E+01 -.198E+01 -.128E-04 0.321E-03 -.181E-04
0.494E+01 -.171E+02 0.438E+02 -.600E+01 0.172E+02 -.464E+02 0.104E+01 -.214E+00 0.285E+01 0.116E-04 0.107E-03 -.107E-03
-.363E+02 -.248E+02 0.602E+01 0.394E+02 0.260E+02 -.597E+01 -.299E+01 -.108E+01 0.202E-01 0.274E-04 0.114E-03 -.764E-04
-.416E+02 -.659E+02 0.507E+02 0.475E+02 0.708E+02 -.547E+02 -.580E+01 -.469E+01 0.376E+01 0.168E-04 0.119E-03 -.121E-03
-----------------------------------------------------------------------------------------------
-.392E+02 -.195E+02 0.725E+01 0.568E-13 0.568E-13 0.924E-13 0.392E+02 0.195E+02 -.725E+01 0.866E-03 -.679E-02 -.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74067 2.43763 4.89464 -0.233135 -0.033075 0.042537
5.58350 4.98817 4.97356 -0.048381 0.221583 -0.026019
2.81357 3.62793 6.40404 -0.014957 0.184367 0.032015
1.90261 5.96889 5.24786 -0.045638 -0.241928 0.251754
3.27076 2.26936 5.62527 0.035179 -0.027494 -0.013284
6.01533 3.43394 4.67382 0.273804 0.053087 0.050135
2.44930 5.22051 6.62982 0.132218 -0.043871 0.080932
5.62931 6.54566 4.42636 -0.148524 -0.088919 0.000705
3.38316 1.16466 6.60987 0.034259 -0.006506 0.097145
2.25677 1.92746 4.59616 0.012155 0.023869 -0.123145
6.44831 3.35554 3.25452 0.056319 -0.145180 -0.051668
7.10149 3.07019 5.63821 -0.105920 -0.018782 -0.138667
1.34269 5.22378 7.62753 0.086677 0.090177 -0.087583
3.68954 5.96587 7.05628 -0.300755 -0.254701 0.098598
4.75871 7.32190 5.37527 0.128012 0.035276 -0.224830
5.09822 6.64687 3.02301 -0.024160 -0.038125 0.165340
7.02182 7.05510 4.42326 0.107360 0.105742 0.075138
2.59511 6.50172 4.83112 0.055488 0.184482 -0.229103
-----------------------------------------------------------------------------------
total drift: -0.021598 0.019299 0.005089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3171631790 eV
energy without entropy= -90.3351217763 energy(sigma->0) = -90.32314938
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.235 2.974 0.005 4.213
3 1.232 2.982 0.004 4.219
4 1.249 2.936 0.011 4.196
5 0.670 0.957 0.310 1.937
6 0.672 0.961 0.312 1.945
7 0.673 0.949 0.292 1.914
8 0.687 0.976 0.201 1.864
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.149 0.001 0.000 0.150
16 0.149 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 161.338
User time (sec): 160.467
System time (sec): 0.872
Elapsed time (sec): 161.532
Maximum memory used (kb): 892196.
Average memory used (kb): N/A
Minor page faults: 157242
Major page faults: 0
Voluntary context switches: 3509