./iterations/neb0_image02_iter122_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 02:10:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.240 0.480- 5 1.64 6 1.64
2 0.538 0.477 0.374- 6 1.64 8 1.65
3 0.328 0.373 0.669- 5 1.64 7 1.64
4 0.276 0.631 0.600- 18 0.97 7 1.65
5 0.330 0.243 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.334 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.717- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.535 0.642 0.375- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.327 0.119 0.652- 5 1.49
10 0.213 0.248 0.477- 5 1.49
11 0.661 0.261 0.321- 6 1.48
12 0.684 0.359 0.547- 6 1.49
13 0.117 0.496 0.738- 7 1.48
14 0.334 0.557 0.841- 7 1.49
15 0.396 0.690 0.348- 8 1.49
16 0.627 0.693 0.270- 8 1.49
17 0.580 0.693 0.509- 8 1.50
18 0.340 0.703 0.611- 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)
0.467904780 0.239840010 0.480461150
0.538263540 0.477084310 0.374143420
0.328340780 0.372730490 0.668979940
0.275831440 0.630643420 0.599796450
0.329699890 0.242516960 0.569041980
0.593364440 0.333935490 0.431622840
0.262658040 0.515466780 0.717050300
0.534933780 0.641720000 0.375199600
0.326852840 0.119272240 0.652429380
0.212642260 0.247831230 0.477055090
0.660970690 0.261159170 0.321403870
0.683971000 0.358545400 0.547411630
0.117284270 0.495653640 0.738205410
0.334281870 0.556848620 0.840984540
0.396424260 0.689753400 0.348058050
0.626950380 0.693389030 0.269852650
0.579879430 0.693270860 0.508579640
0.339832430 0.702856950 0.610782080
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)
0.46790478 0.23984001 0.48046115
0.53826354 0.47708431 0.37414342
0.32834078 0.37273049 0.66897994
0.27583144 0.63064342 0.59979645
0.32969989 0.24251696 0.56904198
0.59336444 0.33393549 0.43162284
0.26265804 0.51546678 0.71705030
0.53493378 0.64172000 0.37519960
0.32685284 0.11927224 0.65242938
0.21264226 0.24783123 0.47705509
0.66097069 0.26115917 0.32140387
0.68397100 0.35854540 0.54741163
0.11728427 0.49565364 0.73820541
0.33428187 0.55684862 0.84098454
0.39642426 0.68975340 0.34805805
0.62695038 0.69338903 0.26985265
0.57987943 0.69327086 0.50857964
0.33983243 0.70285695 0.61078208
position of ions in cartesian coordinates (Angst):
4.67904780 2.39840010 4.80461150
5.38263540 4.77084310 3.74143420
3.28340780 3.72730490 6.68979940
2.75831440 6.30643420 5.99796450
3.29699890 2.42516960 5.69041980
5.93364440 3.33935490 4.31622840
2.62658040 5.15466780 7.17050300
5.34933780 6.41720000 3.75199600
3.26852840 1.19272240 6.52429380
2.12642260 2.47831230 4.77055090
6.60970690 2.61159170 3.21403870
6.83971000 3.58545400 5.47411630
1.17284270 4.95653640 7.38205410
3.34281870 5.56848620 8.40984540
3.96424260 6.89753400 3.48058050
6.26950380 6.93389030 2.69852650
5.79879430 6.93270860 5.08579640
3.39832430 7.02856950 6.10782080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4065 (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) : 0.3678518E+03 (-0.1429663E+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 = 896.67869398
-Hartree energ DENC = -2690.81128311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89870378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00016706
eigenvalues EBANDS = -270.63925131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.85184840 eV
energy without entropy = 367.85168134 energy(sigma->0) = 367.85179271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3632622E+03 (-0.3486837E+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 = 896.67869398
-Hartree energ DENC = -2690.81128311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89870378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00348005
eigenvalues EBANDS = -633.90477993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.58963276 eV
energy without entropy = 4.58615271 energy(sigma->0) = 4.58847274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001077E+03 (-0.9977306E+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 = 896.67869398
-Hartree energ DENC = -2690.81128311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89870378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01893047
eigenvalues EBANDS = -734.02793161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51806850 eV
energy without entropy = -95.53699897 energy(sigma->0) = -95.52437866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4681061E+01 (-0.4669613E+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 = 896.67869398
-Hartree energ DENC = -2690.81128311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89870378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02590704
eigenvalues EBANDS = -738.71596913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19912945 eV
energy without entropy = -100.22503649 energy(sigma->0) = -100.20776513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9164593E-01 (-0.9160860E-01)
number of electron 50.0000154 magnetization
augmentation part 2.6725229 magnetization
Broyden mixing:
rms(total) = 0.22243E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2690.81128311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89870378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02543371
eigenvalues EBANDS = -738.80714173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29077538 eV
energy without entropy = -100.31620909 energy(sigma->0) = -100.29925328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8617143E+01 (-0.3089030E+01)
number of electron 50.0000132 magnetization
augmentation part 2.1117619 magnetization
Broyden mixing:
rms(total) = 0.11711E+01 rms(broyden)= 0.11707E+01
rms(prec ) = 0.13048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2793.85207537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64825242
PAW double counting = 3108.60894564 -3047.02452529
entropy T*S EENTRO = 0.02107032
eigenvalues EBANDS = -632.38914560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67363271 eV
energy without entropy = -91.69470302 energy(sigma->0) = -91.68065615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8215153E+00 (-0.1842225E+00)
number of electron 50.0000130 magnetization
augmentation part 2.0234727 magnetization
Broyden mixing:
rms(total) = 0.48317E+00 rms(broyden)= 0.48310E+00
rms(prec ) = 0.59028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1422 1.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2820.26997937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74524535
PAW double counting = 4744.32546456 -4682.85770135
entropy T*S EENTRO = 0.01979417
eigenvalues EBANDS = -607.12878596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85211743 eV
energy without entropy = -90.87191160 energy(sigma->0) = -90.85871548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3841233E+00 (-0.5570655E-01)
number of electron 50.0000130 magnetization
augmentation part 2.0467046 magnetization
Broyden mixing:
rms(total) = 0.16914E+00 rms(broyden)= 0.16912E+00
rms(prec ) = 0.23102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2061 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2835.26850027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97478082
PAW double counting = 5452.05053406 -5390.58508564
entropy T*S EENTRO = 0.01891424
eigenvalues EBANDS = -592.97248250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46799410 eV
energy without entropy = -90.48690834 energy(sigma->0) = -90.47429885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8901517E-01 (-0.1393154E-01)
number of electron 50.0000130 magnetization
augmentation part 2.0502549 magnetization
Broyden mixing:
rms(total) = 0.43352E-01 rms(broyden)= 0.43329E-01
rms(prec ) = 0.86822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
2.3682 1.1089 1.1089 1.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2851.51363422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01471919
PAW double counting = 5764.94631299 -5703.53703677
entropy T*S EENTRO = 0.01870095
eigenvalues EBANDS = -577.62188625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37897894 eV
energy without entropy = -90.39767988 energy(sigma->0) = -90.38521259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6093100E-02 (-0.4824882E-02)
number of electron 50.0000130 magnetization
augmentation part 2.0391971 magnetization
Broyden mixing:
rms(total) = 0.32512E-01 rms(broyden)= 0.32498E-01
rms(prec ) = 0.55162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.2618 2.2618 0.9028 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2860.44020952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38569890
PAW double counting = 5799.70067982 -5738.30567021
entropy T*S EENTRO = 0.01833125
eigenvalues EBANDS = -569.04556126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37288584 eV
energy without entropy = -90.39121708 energy(sigma->0) = -90.37899625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3496253E-02 (-0.7111588E-03)
number of electron 50.0000130 magnetization
augmentation part 2.0410498 magnetization
Broyden mixing:
rms(total) = 0.15292E-01 rms(broyden)= 0.15291E-01
rms(prec ) = 0.34103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
2.6860 1.9491 1.0864 1.0864 1.2295 1.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2861.49343574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34089589
PAW double counting = 5749.46236383 -5688.03568560
entropy T*S EENTRO = 0.01827209
eigenvalues EBANDS = -567.98263774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37638209 eV
energy without entropy = -90.39465418 energy(sigma->0) = -90.38247279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3416683E-02 (-0.8019991E-03)
number of electron 50.0000130 magnetization
augmentation part 2.0459471 magnetization
Broyden mixing:
rms(total) = 0.13634E-01 rms(broyden)= 0.13622E-01
rms(prec ) = 0.24134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
2.6389 2.6389 0.9582 1.1365 1.1365 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2863.91632480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40723326
PAW double counting = 5745.31699855 -5683.87528123
entropy T*S EENTRO = 0.01825274
eigenvalues EBANDS = -565.64452247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37979877 eV
energy without entropy = -90.39805151 energy(sigma->0) = -90.38588302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2734255E-02 (-0.1745680E-03)
number of electron 50.0000130 magnetization
augmentation part 2.0446563 magnetization
Broyden mixing:
rms(total) = 0.80617E-02 rms(broyden)= 0.80603E-02
rms(prec ) = 0.15300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
3.3581 2.5420 2.1085 0.9341 1.0893 1.0893 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2864.80785999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39110184
PAW double counting = 5724.72577273 -5663.28095944
entropy T*S EENTRO = 0.01816314
eigenvalues EBANDS = -564.74259648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38253303 eV
energy without entropy = -90.40069617 energy(sigma->0) = -90.38858741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3041134E-02 (-0.1367137E-03)
number of electron 50.0000130 magnetization
augmentation part 2.0432833 magnetization
Broyden mixing:
rms(total) = 0.59854E-02 rms(broyden)= 0.59826E-02
rms(prec ) = 0.95164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
4.3648 2.4152 2.4152 1.1364 1.1364 1.0441 0.8899 0.9866 0.9866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2866.32085472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43026505
PAW double counting = 5736.77307466 -5675.32890530
entropy T*S EENTRO = 0.01807105
eigenvalues EBANDS = -563.27107007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38557416 eV
energy without entropy = -90.40364521 energy(sigma->0) = -90.39159785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2243320E-02 (-0.3840907E-04)
number of electron 50.0000130 magnetization
augmentation part 2.0423105 magnetization
Broyden mixing:
rms(total) = 0.44339E-02 rms(broyden)= 0.44327E-02
rms(prec ) = 0.66384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7817
5.2205 2.6774 2.3000 1.5036 1.0536 1.0536 1.0825 1.0825 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2866.86114409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44434757
PAW double counting = 5741.71032435 -5680.26926305
entropy T*S EENTRO = 0.01807569
eigenvalues EBANDS = -562.74400313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38781748 eV
energy without entropy = -90.40589318 energy(sigma->0) = -90.39384271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1488670E-02 (-0.6902938E-04)
number of electron 50.0000130 magnetization
augmentation part 2.0441814 magnetization
Broyden mixing:
rms(total) = 0.32657E-02 rms(broyden)= 0.32617E-02
rms(prec ) = 0.46126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
5.8867 2.9699 2.6426 1.8156 1.0216 1.0216 1.1492 1.1492 1.1842 0.9273
0.8736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2866.77121858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42768333
PAW double counting = 5735.55085356 -5674.10539087
entropy T*S EENTRO = 0.01807587
eigenvalues EBANDS = -562.82315465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38930615 eV
energy without entropy = -90.40738202 energy(sigma->0) = -90.39533144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8468184E-03 (-0.1392915E-04)
number of electron 50.0000130 magnetization
augmentation part 2.0442377 magnetization
Broyden mixing:
rms(total) = 0.22749E-02 rms(broyden)= 0.22746E-02
rms(prec ) = 0.28916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
6.4801 3.0925 2.4870 2.1468 1.0271 1.0271 1.1359 1.1359 0.9036 0.9776
0.9776 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2866.85238766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42824406
PAW double counting = 5738.05929246 -5676.61409767
entropy T*S EENTRO = 0.01805188
eigenvalues EBANDS = -562.74310121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39015297 eV
energy without entropy = -90.40820485 energy(sigma->0) = -90.39617026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1952053E-03 (-0.6416072E-05)
number of electron 50.0000130 magnetization
augmentation part 2.0439577 magnetization
Broyden mixing:
rms(total) = 0.96820E-03 rms(broyden)= 0.96723E-03
rms(prec ) = 0.13179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
6.7438 3.3236 2.3804 2.3804 1.4719 1.0438 1.0438 1.1580 1.1580 1.0678
1.0678 0.8944 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2866.82150731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42623306
PAW double counting = 5738.19393732 -5676.74876238
entropy T*S EENTRO = 0.01804859
eigenvalues EBANDS = -562.77214264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39034818 eV
energy without entropy = -90.40839677 energy(sigma->0) = -90.39636437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1683900E-03 (-0.2490329E-05)
number of electron 50.0000130 magnetization
augmentation part 2.0436814 magnetization
Broyden mixing:
rms(total) = 0.29026E-03 rms(broyden)= 0.28939E-03
rms(prec ) = 0.49723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9464
7.3746 4.0568 2.6567 2.3238 1.7427 1.0269 1.0269 1.1121 1.1121 1.0610
1.0610 0.9574 0.8688 0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2866.83269569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42733396
PAW double counting = 5739.60380193 -5678.15902489
entropy T*S EENTRO = 0.01803739
eigenvalues EBANDS = -562.76181444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39051657 eV
energy without entropy = -90.40855396 energy(sigma->0) = -90.39652903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5640054E-04 (-0.6800015E-06)
number of electron 50.0000130 magnetization
augmentation part 2.0435962 magnetization
Broyden mixing:
rms(total) = 0.48660E-03 rms(broyden)= 0.48650E-03
rms(prec ) = 0.61153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9319
7.4986 4.1353 2.6245 2.0459 2.0459 1.0782 1.0782 1.1553 1.1553 1.1829
1.1829 1.0204 0.9113 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2866.83123301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42742169
PAW double counting = 5739.89217516 -5678.44749713
entropy T*S EENTRO = 0.01803714
eigenvalues EBANDS = -562.76332200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39057297 eV
energy without entropy = -90.40861011 energy(sigma->0) = -90.39658535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3295614E-04 (-0.4544372E-06)
number of electron 50.0000130 magnetization
augmentation part 2.0435613 magnetization
Broyden mixing:
rms(total) = 0.46004E-03 rms(broyden)= 0.45998E-03
rms(prec ) = 0.58414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9796
7.7368 4.4557 2.5457 2.5024 2.5024 1.7115 1.0368 1.0368 1.1380 1.1380
1.0655 1.0655 0.9790 0.9790 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2866.83079386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42764356
PAW double counting = 5739.26647335 -5677.82198912
entropy T*S EENTRO = 0.01804403
eigenvalues EBANDS = -562.76382905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39060592 eV
energy without entropy = -90.40864996 energy(sigma->0) = -90.39662060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1980786E-04 (-0.4702555E-06)
number of electron 50.0000130 magnetization
augmentation part 2.0436314 magnetization
Broyden mixing:
rms(total) = 0.30479E-03 rms(broyden)= 0.30470E-03
rms(prec ) = 0.38117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9502
7.7526 4.6214 2.8032 2.8032 2.1195 1.8426 1.0966 1.0966 1.0636 1.0636
1.1196 1.1196 1.0105 1.0105 0.9130 0.8591 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2866.81258971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42669862
PAW double counting = 5738.50027432 -5677.05559605
entropy T*S EENTRO = 0.01804427
eigenvalues EBANDS = -562.78130237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39062573 eV
energy without entropy = -90.40867000 energy(sigma->0) = -90.39664049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1788512E-05 (-0.3393237E-06)
number of electron 50.0000130 magnetization
augmentation part 2.0436314 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.67869398
-Hartree energ DENC = -2866.80672527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42633183
PAW double counting = 5738.42736028 -5676.98256367
entropy T*S EENTRO = 0.01804028
eigenvalues EBANDS = -562.78691614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39062752 eV
energy without entropy = -90.40866780 energy(sigma->0) = -90.39664095
--------------------------------------------------------------------------------------------------------
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 -79.6544 2 -79.6588 3 -79.6579 4 -79.6803 5 -93.1102
6 -93.0768 7 -92.9868 8 -92.7575 9 -39.6613 10 -39.6376
11 -39.6293 12 -39.6181 13 -39.5587 14 -39.6668 15 -39.6596
16 -39.6612 17 -39.7678 18 -44.0127
E-fermi : -5.7594 XC(G=0): -2.6519 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2376 2.00000
2 -24.0168 2.00000
3 -23.6534 2.00000
4 -23.3289 2.00000
5 -14.0612 2.00000
6 -13.4207 2.00000
7 -12.5981 2.00000
8 -11.5672 2.00000
9 -10.5189 2.00000
10 -9.8244 2.00000
11 -9.4351 2.00000
12 -9.3445 2.00000
13 -8.9583 2.00000
14 -8.5951 2.00000
15 -8.4835 2.00000
16 -8.1927 2.00000
17 -7.8592 2.00000
18 -7.6114 2.00000
19 -7.1091 2.00000
20 -6.8979 2.00000
21 -6.7869 2.00000
22 -6.4646 2.00001
23 -6.3618 2.00017
24 -6.1364 2.02277
25 -5.9181 1.97685
26 -0.0120 0.00000
27 0.0717 0.00000
28 0.5763 0.00000
29 0.6308 0.00000
30 0.7133 0.00000
31 1.1731 0.00000
32 1.3742 0.00000
33 1.5300 0.00000
34 1.5858 0.00000
35 1.7686 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2381 2.00000
2 -24.0173 2.00000
3 -23.6538 2.00000
4 -23.3295 2.00000
5 -14.0614 2.00000
6 -13.4210 2.00000
7 -12.5986 2.00000
8 -11.5676 2.00000
9 -10.5183 2.00000
10 -9.8246 2.00000
11 -9.4371 2.00000
12 -9.3452 2.00000
13 -8.9582 2.00000
14 -8.5957 2.00000
15 -8.4831 2.00000
16 -8.1927 2.00000
17 -7.8602 2.00000
18 -7.6118 2.00000
19 -7.1117 2.00000
20 -6.8991 2.00000
21 -6.7881 2.00000
22 -6.4658 2.00001
23 -6.3636 2.00017
24 -6.1312 2.02454
25 -5.9232 1.98948
26 0.0656 0.00000
27 0.1311 0.00000
28 0.5341 0.00000
29 0.6844 0.00000
30 0.7596 0.00000
31 0.9357 0.00000
32 1.3085 0.00000
33 1.4466 0.00000
34 1.6547 0.00000
35 1.7440 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2382 2.00000
2 -24.0173 2.00000
3 -23.6538 2.00000
4 -23.3295 2.00000
5 -14.0608 2.00000
6 -13.4208 2.00000
7 -12.6004 2.00000
8 -11.5679 2.00000
9 -10.5156 2.00000
10 -9.8241 2.00000
11 -9.4349 2.00000
12 -9.3491 2.00000
13 -8.9579 2.00000
14 -8.5950 2.00000
15 -8.4871 2.00000
16 -8.1944 2.00000
17 -7.8616 2.00000
18 -7.6107 2.00000
19 -7.1096 2.00000
20 -6.8972 2.00000
21 -6.7842 2.00000
22 -6.4706 2.00001
23 -6.3605 2.00018
24 -6.1368 2.02264
25 -5.9128 1.96223
26 -0.0110 0.00000
27 0.1052 0.00000
28 0.5116 0.00000
29 0.6427 0.00000
30 0.9629 0.00000
31 1.0081 0.00000
32 1.0967 0.00000
33 1.5316 0.00000
34 1.5907 0.00000
35 1.6816 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2382 2.00000
2 -24.0173 2.00000
3 -23.6537 2.00000
4 -23.3294 2.00000
5 -14.0615 2.00000
6 -13.4209 2.00000
7 -12.5986 2.00000
8 -11.5679 2.00000
9 -10.5187 2.00000
10 -9.8251 2.00000
11 -9.4366 2.00000
12 -9.3445 2.00000
13 -8.9583 2.00000
14 -8.5951 2.00000
15 -8.4839 2.00000
16 -8.1931 2.00000
17 -7.8602 2.00000
18 -7.6123 2.00000
19 -7.1116 2.00000
20 -6.8958 2.00000
21 -6.7878 2.00000
22 -6.4659 2.00001
23 -6.3629 2.00017
24 -6.1370 2.02257
25 -5.9195 1.98028
26 0.0706 0.00000
27 0.1257 0.00000
28 0.5078 0.00000
29 0.6768 0.00000
30 0.7187 0.00000
31 1.0551 0.00000
32 1.2362 0.00000
33 1.4841 0.00000
34 1.6298 0.00000
35 1.6749 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2380 2.00000
2 -24.0174 2.00000
3 -23.6538 2.00000
4 -23.3293 2.00000
5 -14.0608 2.00000
6 -13.4207 2.00000
7 -12.6004 2.00000
8 -11.5677 2.00000
9 -10.5148 2.00000
10 -9.8239 2.00000
11 -9.4365 2.00000
12 -9.3493 2.00000
13 -8.9573 2.00000
14 -8.5950 2.00000
15 -8.4863 2.00000
16 -8.1938 2.00000
17 -7.8620 2.00000
18 -7.6104 2.00000
19 -7.1110 2.00000
20 -6.8980 2.00000
21 -6.7844 2.00000
22 -6.4711 2.00001
23 -6.3617 2.00018
24 -6.1306 2.02474
25 -5.9172 1.97439
26 0.0369 0.00000
27 0.1564 0.00000
28 0.5772 0.00000
29 0.6783 0.00000
30 0.8309 0.00000
31 1.0500 0.00000
32 1.1797 0.00000
33 1.3306 0.00000
34 1.5215 0.00000
35 1.6164 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2380 2.00000
2 -24.0173 2.00000
3 -23.6537 2.00000
4 -23.3296 2.00000
5 -14.0609 2.00000
6 -13.4206 2.00000
7 -12.6005 2.00000
8 -11.5681 2.00000
9 -10.5151 2.00000
10 -9.8246 2.00000
11 -9.4358 2.00000
12 -9.3487 2.00000
13 -8.9573 2.00000
14 -8.5944 2.00000
15 -8.4871 2.00000
16 -8.1942 2.00000
17 -7.8619 2.00000
18 -7.6108 2.00000
19 -7.1110 2.00000
20 -6.8947 2.00000
21 -6.7841 2.00000
22 -6.4714 2.00001
23 -6.3612 2.00018
24 -6.1367 2.02268
25 -5.9130 1.96275
26 0.0538 0.00000
27 0.1459 0.00000
28 0.5040 0.00000
29 0.6907 0.00000
30 0.8232 0.00000
31 1.0392 0.00000
32 1.1827 0.00000
33 1.3778 0.00000
34 1.5246 0.00000
35 1.6872 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2381 2.00000
2 -24.0173 2.00000
3 -23.6536 2.00000
4 -23.3295 2.00000
5 -14.0614 2.00000
6 -13.4209 2.00000
7 -12.5987 2.00000
8 -11.5678 2.00000
9 -10.5178 2.00000
10 -9.8249 2.00000
11 -9.4379 2.00000
12 -9.3447 2.00000
13 -8.9577 2.00000
14 -8.5950 2.00000
15 -8.4829 2.00000
16 -8.1926 2.00000
17 -7.8608 2.00000
18 -7.6122 2.00000
19 -7.1135 2.00000
20 -6.8965 2.00000
21 -6.7880 2.00000
22 -6.4666 2.00001
23 -6.3641 2.00016
24 -6.1309 2.02463
25 -5.9234 1.99006
26 0.0846 0.00000
27 0.2083 0.00000
28 0.5910 0.00000
29 0.6586 0.00000
30 0.8261 0.00000
31 0.9711 0.00000
32 1.2323 0.00000
33 1.3264 0.00000
34 1.4681 0.00000
35 1.6539 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2378 2.00000
2 -24.0169 2.00000
3 -23.6533 2.00000
4 -23.3291 2.00000
5 -14.0607 2.00000
6 -13.4204 2.00000
7 -12.6003 2.00000
8 -11.5675 2.00000
9 -10.5141 2.00000
10 -9.8241 2.00000
11 -9.4370 2.00000
12 -9.3486 2.00000
13 -8.9564 2.00000
14 -8.5938 2.00000
15 -8.4858 2.00000
16 -8.1934 2.00000
17 -7.8621 2.00000
18 -7.6100 2.00000
19 -7.1123 2.00000
20 -6.8950 2.00000
21 -6.7835 2.00000
22 -6.4717 2.00001
23 -6.3616 2.00018
24 -6.1300 2.02496
25 -5.9167 1.97299
26 0.0899 0.00000
27 0.1914 0.00000
28 0.5754 0.00000
29 0.6277 0.00000
30 0.9307 0.00000
31 1.1198 0.00000
32 1.1705 0.00000
33 1.3260 0.00000
34 1.4862 0.00000
35 1.6189 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
13.673 -16.753 -0.046 -0.019 0.006 0.057 0.024 -0.008
-16.753 20.557 0.058 0.025 -0.008 -0.073 -0.031 0.010
-0.046 0.058 -10.245 0.015 -0.039 12.655 -0.020 0.052
-0.019 0.025 0.015 -10.247 0.063 -0.020 12.657 -0.084
0.006 -0.008 -0.039 0.063 -10.333 0.052 -0.084 12.773
0.057 -0.073 12.655 -0.020 0.052 -15.551 0.027 -0.070
0.024 -0.031 -0.020 12.657 -0.084 0.027 -15.553 0.113
-0.008 0.010 0.052 -0.084 12.773 -0.070 0.113 -15.708
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.160 0.066 -0.022 0.064 0.027 -0.009
0.573 0.140 0.148 0.062 -0.021 0.029 0.012 -0.004
0.160 0.148 2.277 -0.029 0.077 0.285 -0.020 0.053
0.066 0.062 -0.029 2.292 -0.125 -0.020 0.289 -0.086
-0.022 -0.021 0.077 -0.125 2.450 0.053 -0.086 0.405
0.064 0.029 0.285 -0.020 0.053 0.040 -0.006 0.015
0.027 0.012 -0.020 0.289 -0.086 -0.006 0.042 -0.024
-0.009 -0.004 0.053 -0.086 0.405 0.015 -0.024 0.075
------------------------ 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 -29.06838 1041.18013 -115.43513 -44.98471 -71.74324 -589.44097
Hartree 730.22537 1439.68344 696.92034 -56.59702 -45.74128 -433.22988
E(xc) -204.31850 -203.41954 -204.46546 0.12542 -0.02469 -0.25920
Local -1285.17535 -3027.04547 -1177.11235 111.70040 116.57361 1013.74409
n-local 17.03301 16.55159 15.90676 0.25899 -0.48947 -0.27275
augment 7.46492 6.09472 8.22735 -0.69970 0.07100 0.26849
Kinetic 753.45652 716.45727 765.65184 -9.62474 1.13694 8.79437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8493585 -2.9647962 -2.7735926 0.1786285 -0.2171151 -0.3958510
in kB -4.5651776 -4.7501293 -4.4437872 0.2861946 -0.3478568 -0.6342235
external PRESSURE = -4.5863647 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
-----------------------------------------------------------------------------------------------
-.392E+02 0.186E+03 0.578E+02 0.418E+02 -.204E+03 -.657E+02 -.265E+01 0.187E+02 0.790E+01 -.502E-04 -.331E-03 0.272E-03
-.413E+02 -.417E+02 0.133E+03 0.311E+02 0.372E+02 -.145E+03 0.103E+02 0.447E+01 0.119E+02 0.704E-03 0.450E-03 0.226E-03
0.183E+02 0.551E+02 -.144E+03 -.582E+01 -.574E+02 0.154E+03 -.124E+02 0.225E+01 -.105E+02 -.340E-03 -.306E-03 0.144E-03
0.105E+03 -.142E+03 0.454E+02 -.129E+03 0.135E+03 -.730E+02 0.247E+02 0.694E+01 0.275E+02 -.435E-03 0.473E-03 0.674E-04
0.112E+03 0.137E+03 -.579E+01 -.114E+03 -.139E+03 0.553E+01 0.270E+01 0.220E+01 0.299E+00 -.626E-03 -.625E-03 0.152E-03
-.164E+03 0.609E+02 0.269E+02 0.168E+03 -.617E+02 -.266E+02 -.358E+01 0.816E+00 -.282E+00 0.956E-03 -.786E-03 0.320E-03
0.836E+02 -.398E+02 -.147E+03 -.855E+02 0.414E+02 0.150E+03 0.184E+01 -.175E+01 -.263E+01 -.314E-03 0.772E-03 -.401E-04
-.337E+02 -.144E+03 0.474E+02 0.337E+02 0.148E+03 -.477E+02 0.165E-01 -.356E+01 0.218E+00 0.688E-05 0.133E-02 0.344E-04
0.980E+01 0.428E+02 -.260E+02 -.984E+01 -.454E+02 0.278E+02 0.633E-01 0.262E+01 -.178E+01 -.588E-04 -.635E-04 0.359E-05
0.446E+02 0.146E+02 0.273E+02 -.470E+02 -.145E+02 -.293E+02 0.248E+01 -.108E+00 0.196E+01 -.330E-04 -.634E-04 0.637E-04
-.325E+02 0.261E+02 0.351E+02 0.340E+02 -.277E+02 -.375E+02 -.145E+01 0.158E+01 0.239E+01 0.664E-04 -.804E-04 -.858E-05
-.434E+02 0.105E+01 -.298E+02 0.453E+02 -.527E+00 0.323E+02 -.191E+01 -.508E+00 -.245E+01 0.827E-04 -.349E-04 0.430E-04
0.487E+02 0.693E+00 -.201E+02 -.519E+02 -.114E+01 0.206E+02 0.315E+01 0.406E+00 -.450E+00 -.270E-04 0.184E-04 0.181E-04
-.112E+02 -.160E+02 -.465E+02 0.127E+02 0.169E+02 0.491E+02 -.151E+01 -.848E+00 -.263E+01 -.193E-04 0.491E-04 0.369E-04
0.271E+02 -.268E+02 0.232E+02 -.300E+02 0.277E+02 -.238E+02 0.294E+01 -.989E+00 0.560E+00 0.386E-04 0.789E-04 0.166E-04
-.260E+02 -.239E+02 0.304E+02 0.280E+02 0.250E+02 -.326E+02 -.191E+01 -.108E+01 0.220E+01 -.160E-04 0.738E-04 0.736E-05
-.240E+02 -.286E+02 -.245E+02 0.249E+02 0.297E+02 0.272E+02 -.953E+00 -.104E+01 -.267E+01 -.159E-04 0.713E-04 -.115E-04
-.489E+02 -.847E+02 -.136E+02 0.543E+02 0.908E+02 0.143E+02 -.536E+01 -.627E+01 -.730E+00 -.281E-03 -.212E-03 -.213E-04
-----------------------------------------------------------------------------------------------
-.163E+02 -.238E+02 -.308E+02 0.000E+00 -.995E-13 -.266E-13 0.164E+02 0.238E+02 0.308E+02 -.361E-03 0.819E-03 0.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67905 2.39840 4.80461 -0.030298 -0.010262 0.012255
5.38264 4.77084 3.74143 -0.006539 0.036681 -0.033893
3.28341 3.72730 6.68980 0.044049 -0.034429 0.005760
2.75831 6.30643 5.99796 0.061300 0.211073 -0.032651
3.29700 2.42517 5.69042 -0.035142 0.017611 0.042120
5.93364 3.33935 4.31623 -0.022959 0.010098 -0.010224
2.62658 5.15467 7.17050 -0.064833 -0.102862 0.098810
5.34934 6.41720 3.75200 0.001021 0.013406 -0.036792
3.26853 1.19272 6.52429 0.018855 0.006645 -0.010803
2.12642 2.47831 4.77055 0.006755 0.005265 -0.016399
6.60971 2.61159 3.21404 0.029628 -0.009093 -0.007197
6.83971 3.58545 5.47412 0.018664 0.011033 -0.006192
1.17284 4.95654 7.38205 -0.066906 -0.041854 0.042934
3.34282 5.56849 8.40985 -0.004283 0.019178 -0.016365
3.96424 6.89753 3.48058 0.054076 -0.037035 -0.021878
6.26950 6.93389 2.69853 0.027778 0.006050 0.007191
5.79879 6.93271 5.08580 -0.020479 0.003724 -0.008931
3.39832 7.02857 6.10782 -0.010685 -0.105229 -0.007745
-----------------------------------------------------------------------------------
total drift: 0.027927 0.012426 -0.003278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3906275198 eV
energy without entropy= -90.4086677961 energy(sigma->0) = -90.39664095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.215
2 1.232 2.979 0.005 4.215
3 1.235 2.978 0.005 4.217
4 1.244 2.949 0.010 4.204
5 0.671 0.957 0.307 1.935
6 0.671 0.959 0.309 1.939
7 0.674 0.965 0.303 1.942
8 0.686 0.977 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.326
User time (sec): 160.442
System time (sec): 0.884
Elapsed time (sec): 161.830
Maximum memory used (kb): 889408.
Average memory used (kb): N/A
Minor page faults: 165088
Major page faults: 0
Voluntary context switches: 4710