iterations/neb0_image01_iter267_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 08:57:53
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 0.462 0.260 0.480- 6 1.64 5 1.64
2 0.554 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.368 0.685- 5 1.64 7 1.65
4 0.273 0.631 0.620- 18 0.97 7 1.65
5 0.327 0.249 0.573- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.541 0.642 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.333 0.119 0.644- 5 1.48
10 0.208 0.257 0.484- 5 1.49
11 0.662 0.252 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.746- 7 1.48
14 0.320 0.548 0.860- 7 1.49
15 0.408 0.682 0.304- 8 1.49
16 0.651 0.705 0.281- 8 1.49
17 0.552 0.688 0.501- 8 1.50
18 0.359 0.676 0.617- 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)
0.462156890 0.259875140 0.480034170
0.553990400 0.478294170 0.349671290
0.321634460 0.368385660 0.684940790
0.272958750 0.630989640 0.620115840
0.327262130 0.248745800 0.572541850
0.594914710 0.339160680 0.426373900
0.253958360 0.511047190 0.732317490
0.540590770 0.642135670 0.358658420
0.332734960 0.118667670 0.643942580
0.208021200 0.257472670 0.483845530
0.661806320 0.251738530 0.326876790
0.682739900 0.372203600 0.542373590
0.107143750 0.493825810 0.745513710
0.320412830 0.548024510 0.860435740
0.408194130 0.682404700 0.304120340
0.651014870 0.705304640 0.281287770
0.551818670 0.688007710 0.501126350
0.358732820 0.676233900 0.616881760
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)
0.46215689 0.25987514 0.48003417
0.55399040 0.47829417 0.34967129
0.32163446 0.36838566 0.68494079
0.27295875 0.63098964 0.62011584
0.32726213 0.24874580 0.57254185
0.59491471 0.33916068 0.42637390
0.25395836 0.51104719 0.73231749
0.54059077 0.64213567 0.35865842
0.33273496 0.11866767 0.64394258
0.20802120 0.25747267 0.48384553
0.66180632 0.25173853 0.32687679
0.68273990 0.37220360 0.54237359
0.10714375 0.49382581 0.74551371
0.32041283 0.54802451 0.86043574
0.40819413 0.68240470 0.30412034
0.65101487 0.70530464 0.28128777
0.55181867 0.68800771 0.50112635
0.35873282 0.67623390 0.61688176
position of ions in cartesian coordinates (Angst):
4.62156890 2.59875140 4.80034170
5.53990400 4.78294170 3.49671290
3.21634460 3.68385660 6.84940790
2.72958750 6.30989640 6.20115840
3.27262130 2.48745800 5.72541850
5.94914710 3.39160680 4.26373900
2.53958360 5.11047190 7.32317490
5.40590770 6.42135670 3.58658420
3.32734960 1.18667670 6.43942580
2.08021200 2.57472670 4.83845530
6.61806320 2.51738530 3.26876790
6.82739900 3.72203600 5.42373590
1.07143750 4.93825810 7.45513710
3.20412830 5.48024510 8.60435740
4.08194130 6.82404700 3.04120340
6.51014870 7.05304640 2.81287770
5.51818670 6.88007710 5.01126350
3.58732820 6.76233900 6.16881760
--------------------------------------------------------------------------------------------------------
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 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3628182E+03 (-0.1433110E+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 = 838.49130088
-Hartree energ DENC = -2632.89624704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85426256
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00997620
eigenvalues EBANDS = -275.36591721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.81819338 eV
energy without entropy = 362.80821718 energy(sigma->0) = 362.81486798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3588241E+03 (-0.3446735E+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 = 838.49130088
-Hartree energ DENC = -2632.89624704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85426256
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00163424
eigenvalues EBANDS = -634.18172070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.99404794 eV
energy without entropy = 3.99241369 energy(sigma->0) = 3.99350319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9946319E+02 (-0.9910646E+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 = 838.49130088
-Hartree energ DENC = -2632.89624704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85426256
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02236592
eigenvalues EBANDS = -733.66564520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46914489 eV
energy without entropy = -95.49151081 energy(sigma->0) = -95.47660020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4766568E+01 (-0.4753463E+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 = 838.49130088
-Hartree energ DENC = -2632.89624704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85426256
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03082269
eigenvalues EBANDS = -738.44066972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23571264 eV
energy without entropy = -100.26653533 energy(sigma->0) = -100.24598687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9301589E-01 (-0.9297738E-01)
number of electron 50.0000161 magnetization
augmentation part 2.6707860 magnetization
Broyden mixing:
rms(total) = 0.22219E+01 rms(broyden)= 0.22209E+01
rms(prec ) = 0.27322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2632.89624704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85426256
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03040469
eigenvalues EBANDS = -738.53326761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32872853 eV
energy without entropy = -100.35913322 energy(sigma->0) = -100.33886342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8625929E+01 (-0.3094209E+01)
number of electron 50.0000137 magnetization
augmentation part 2.1075115 magnetization
Broyden mixing:
rms(total) = 0.11692E+01 rms(broyden)= 0.11688E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2735.92525926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62514837
PAW double counting = 3105.36544651 -3043.77807663
entropy T*S EENTRO = 0.02015050
eigenvalues EBANDS = -632.13666119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70279962 eV
energy without entropy = -91.72295012 energy(sigma->0) = -91.70951645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8088651E+00 (-0.1835381E+00)
number of electron 50.0000135 magnetization
augmentation part 2.0205201 magnetization
Broyden mixing:
rms(total) = 0.48417E+00 rms(broyden)= 0.48411E+00
rms(prec ) = 0.58985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
1.1414 1.3812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2762.02674900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71231155
PAW double counting = 4730.73953674 -4669.26059302
entropy T*S EENTRO = 0.01889639
eigenvalues EBANDS = -607.20378927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89393453 eV
energy without entropy = -90.91283092 energy(sigma->0) = -90.90023333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3786962E+00 (-0.5547732E-01)
number of electron 50.0000136 magnetization
augmentation part 2.0440296 magnetization
Broyden mixing:
rms(total) = 0.16829E+00 rms(broyden)= 0.16827E+00
rms(prec ) = 0.22811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2071 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2776.88605118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94802504
PAW double counting = 5443.25391382 -5381.77536706
entropy T*S EENTRO = 0.01824675
eigenvalues EBANDS = -593.20045780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51523836 eV
energy without entropy = -90.53348511 energy(sigma->0) = -90.52132061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8427381E-01 (-0.1356471E-01)
number of electron 50.0000136 magnetization
augmentation part 2.0471474 magnetization
Broyden mixing:
rms(total) = 0.42624E-01 rms(broyden)= 0.42601E-01
rms(prec ) = 0.84157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
2.3789 1.1075 1.1075 1.5084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2792.86721672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98467680
PAW double counting = 5755.55856817 -5694.13586573
entropy T*S EENTRO = 0.01779733
eigenvalues EBANDS = -578.11537647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43096454 eV
energy without entropy = -90.44876187 energy(sigma->0) = -90.43689699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4884941E-02 (-0.4559921E-02)
number of electron 50.0000135 magnetization
augmentation part 2.0361189 magnetization
Broyden mixing:
rms(total) = 0.31666E-01 rms(broyden)= 0.31652E-01
rms(prec ) = 0.53542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
2.2849 2.2849 0.9092 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2801.55723563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35337599
PAW double counting = 5792.34926803 -5730.94018819
entropy T*S EENTRO = 0.01761166
eigenvalues EBANDS = -569.77536353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42607960 eV
energy without entropy = -90.44369126 energy(sigma->0) = -90.43195015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3779019E-02 (-0.6499365E-03)
number of electron 50.0000135 magnetization
augmentation part 2.0383309 magnetization
Broyden mixing:
rms(total) = 0.13954E-01 rms(broyden)= 0.13953E-01
rms(prec ) = 0.32236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
2.6776 1.9494 1.0431 1.1506 1.2333 1.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2802.47099217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30310152
PAW double counting = 5740.52963144 -5679.08798975
entropy T*S EENTRO = 0.01731668
eigenvalues EBANDS = -568.84737840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42985862 eV
energy without entropy = -90.44717530 energy(sigma->0) = -90.43563085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3609365E-02 (-0.7295235E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0431554 magnetization
Broyden mixing:
rms(total) = 0.13248E-01 rms(broyden)= 0.13237E-01
rms(prec ) = 0.23268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
2.6090 2.6090 0.9538 1.1240 1.1240 1.0917 1.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2804.80096623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36982901
PAW double counting = 5737.45723422 -5676.00189042
entropy T*S EENTRO = 0.01694573
eigenvalues EBANDS = -566.60107238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43346799 eV
energy without entropy = -90.45041372 energy(sigma->0) = -90.43911656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2601608E-02 (-0.1689348E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0415160 magnetization
Broyden mixing:
rms(total) = 0.75208E-02 rms(broyden)= 0.75194E-02
rms(prec ) = 0.14540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
3.3089 2.5858 2.0127 0.9270 1.0864 1.0864 1.0864 1.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2805.70978843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35992240
PAW double counting = 5719.60922344 -5658.15243006
entropy T*S EENTRO = 0.01699819
eigenvalues EBANDS = -565.68644722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43606959 eV
energy without entropy = -90.45306779 energy(sigma->0) = -90.44173566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3022715E-02 (-0.1291376E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0402992 magnetization
Broyden mixing:
rms(total) = 0.59418E-02 rms(broyden)= 0.59390E-02
rms(prec ) = 0.92772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
4.4183 2.4574 2.3681 1.1368 1.1368 1.0509 0.9016 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2807.09978548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39280170
PAW double counting = 5728.59758594 -5667.14120795
entropy T*S EENTRO = 0.01690259
eigenvalues EBANDS = -564.33184119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43909231 eV
energy without entropy = -90.45599490 energy(sigma->0) = -90.44472651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1961801E-02 (-0.3726195E-04)
number of electron 50.0000135 magnetization
augmentation part 2.0391987 magnetization
Broyden mixing:
rms(total) = 0.46563E-02 rms(broyden)= 0.46551E-02
rms(prec ) = 0.68414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
5.1798 2.6438 2.3752 1.4657 1.0701 1.0701 1.0733 1.0733 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2807.64167140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40869703
PAW double counting = 5734.10959519 -5672.65649119
entropy T*S EENTRO = 0.01680664
eigenvalues EBANDS = -563.80444246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44105411 eV
energy without entropy = -90.45786075 energy(sigma->0) = -90.44665632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1502562E-02 (-0.8524901E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0412396 magnetization
Broyden mixing:
rms(total) = 0.35989E-02 rms(broyden)= 0.35944E-02
rms(prec ) = 0.49632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
6.0990 3.0237 2.5735 1.8524 1.0189 1.0189 1.1344 1.1344 1.0748 0.9354
0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2807.55453913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39259591
PAW double counting = 5728.41632600 -5666.95856755
entropy T*S EENTRO = 0.01675089
eigenvalues EBANDS = -563.88157486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44255667 eV
energy without entropy = -90.45930756 energy(sigma->0) = -90.44814030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7064100E-03 (-0.1262482E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0412382 magnetization
Broyden mixing:
rms(total) = 0.26795E-02 rms(broyden)= 0.26793E-02
rms(prec ) = 0.33864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
6.5090 3.0975 2.5012 2.1550 1.0349 1.0349 1.1425 1.1425 1.0591 0.8909
0.9648 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2807.60428810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39177864
PAW double counting = 5730.11646447 -5668.65888582
entropy T*S EENTRO = 0.01678507
eigenvalues EBANDS = -563.83156942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44326308 eV
energy without entropy = -90.46004815 energy(sigma->0) = -90.44885811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2615618E-03 (-0.1164638E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0408980 magnetization
Broyden mixing:
rms(total) = 0.89582E-03 rms(broyden)= 0.89352E-03
rms(prec ) = 0.12263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9421
6.9942 3.4753 2.4697 2.4697 1.6558 1.0510 1.0510 1.1566 1.1566 1.0072
1.0072 0.8763 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2807.57449464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38972876
PAW double counting = 5730.77342794 -5669.31570177
entropy T*S EENTRO = 0.01679425
eigenvalues EBANDS = -563.85973127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44352464 eV
energy without entropy = -90.46031889 energy(sigma->0) = -90.44912273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.1574678E-03 (-0.2878009E-05)
number of electron 50.0000135 magnetization
augmentation part 2.0405629 magnetization
Broyden mixing:
rms(total) = 0.59935E-03 rms(broyden)= 0.59876E-03
rms(prec ) = 0.76613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
7.2726 4.1039 2.7074 2.2394 1.8524 1.0347 1.0347 1.1298 1.1298 1.0838
1.0838 0.9618 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2807.59532815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39152582
PAW double counting = 5732.46082249 -5671.00369886
entropy T*S EENTRO = 0.01678421
eigenvalues EBANDS = -563.84023970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44368211 eV
energy without entropy = -90.46046632 energy(sigma->0) = -90.44927685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3216735E-04 (-0.4960214E-06)
number of electron 50.0000135 magnetization
augmentation part 2.0404865 magnetization
Broyden mixing:
rms(total) = 0.76690E-03 rms(broyden)= 0.76682E-03
rms(prec ) = 0.94254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
7.5368 4.1670 2.5834 2.0299 2.0299 1.5629 1.0607 1.0607 1.1857 1.1857
1.1011 1.1011 0.8794 0.8540 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2807.60318844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39214254
PAW double counting = 5732.64169820 -5671.18472016
entropy T*S EENTRO = 0.01679185
eigenvalues EBANDS = -563.83289035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44371428 eV
energy without entropy = -90.46050613 energy(sigma->0) = -90.44931156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.3283801E-04 (-0.5740267E-06)
number of electron 50.0000135 magnetization
augmentation part 2.0405148 magnetization
Broyden mixing:
rms(total) = 0.45772E-03 rms(broyden)= 0.45764E-03
rms(prec ) = 0.58552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
7.6509 4.5532 2.7655 2.7655 2.1207 1.5513 1.0410 1.0410 1.0739 1.0739
1.0876 1.0876 0.8825 0.8825 0.8970 0.8385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2807.58880054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39155345
PAW double counting = 5731.34958160 -5669.89264314
entropy T*S EENTRO = 0.01679032
eigenvalues EBANDS = -563.84668089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44374712 eV
energy without entropy = -90.46053744 energy(sigma->0) = -90.44934389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1041356E-04 (-0.5608461E-06)
number of electron 50.0000135 magnetization
augmentation part 2.0406116 magnetization
Broyden mixing:
rms(total) = 0.21636E-03 rms(broyden)= 0.21597E-03
rms(prec ) = 0.26988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9052
7.6318 4.6483 2.7551 2.7551 2.0602 1.6698 1.0248 1.0248 1.0458 1.0458
1.0943 1.0943 0.9842 0.9842 0.8826 0.8437 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2807.57868165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39103262
PAW double counting = 5731.06418034 -5669.60708632
entropy T*S EENTRO = 0.01678333
eigenvalues EBANDS = -563.85643794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44375753 eV
energy without entropy = -90.46054086 energy(sigma->0) = -90.44935198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1331161E-05 (-0.1354902E-06)
number of electron 50.0000135 magnetization
augmentation part 2.0406116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.49130088
-Hartree energ DENC = -2807.57855321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39095132
PAW double counting = 5731.16031407 -5669.70322210
entropy T*S EENTRO = 0.01678227
eigenvalues EBANDS = -563.85648329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44375886 eV
energy without entropy = -90.46054113 energy(sigma->0) = -90.44935295
--------------------------------------------------------------------------------------------------------
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 -79.7033 2 -79.7059 3 -79.6484 4 -79.6409 5 -93.1043
6 -93.1090 7 -92.9768 8 -92.8662 9 -39.6415 10 -39.6319
11 -39.6486 12 -39.6359 13 -39.6297 14 -39.6207 15 -39.7903
16 -39.7941 17 -39.9283 18 -43.9353
E-fermi : -5.8193 XC(G=0): -2.6581 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2139 2.00000
2 -24.0255 2.00000
3 -23.6766 2.00000
4 -23.3526 2.00000
5 -14.1124 2.00000
6 -13.3705 2.00000
7 -12.6435 2.00000
8 -11.5999 2.00000
9 -10.5896 2.00000
10 -9.7316 2.00000
11 -9.4595 2.00000
12 -9.2698 2.00000
13 -9.0496 2.00000
14 -8.6183 2.00000
15 -8.4611 2.00000
16 -8.2143 2.00000
17 -7.9139 2.00000
18 -7.7391 2.00000
19 -7.1679 2.00000
20 -6.8592 2.00000
21 -6.7209 2.00000
22 -6.5617 2.00000
23 -6.3664 2.00076
24 -6.2178 2.01639
25 -5.9805 1.98308
26 -0.0274 0.00000
27 0.0411 0.00000
28 0.5505 0.00000
29 0.6709 0.00000
30 0.7076 0.00000
31 1.0960 0.00000
32 1.3852 0.00000
33 1.5078 0.00000
34 1.6232 0.00000
35 1.6622 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2146 2.00000
2 -24.0260 2.00000
3 -23.6771 2.00000
4 -23.3531 2.00000
5 -14.1126 2.00000
6 -13.3707 2.00000
7 -12.6441 2.00000
8 -11.6002 2.00000
9 -10.5891 2.00000
10 -9.7316 2.00000
11 -9.4621 2.00000
12 -9.2700 2.00000
13 -9.0493 2.00000
14 -8.6188 2.00000
15 -8.4610 2.00000
16 -8.2140 2.00000
17 -7.9150 2.00000
18 -7.7399 2.00000
19 -7.1701 2.00000
20 -6.8607 2.00000
21 -6.7214 2.00000
22 -6.5628 2.00000
23 -6.3694 2.00070
24 -6.2115 2.01810
25 -5.9864 1.99720
26 0.0359 0.00000
27 0.0965 0.00000
28 0.5767 0.00000
29 0.6818 0.00000
30 0.7751 0.00000
31 0.9449 0.00000
32 1.2390 0.00000
33 1.4352 0.00000
34 1.6597 0.00000
35 1.6874 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2145 2.00000
2 -24.0260 2.00000
3 -23.6771 2.00000
4 -23.3531 2.00000
5 -14.1123 2.00000
6 -13.3706 2.00000
7 -12.6450 2.00000
8 -11.6006 2.00000
9 -10.5873 2.00000
10 -9.7322 2.00000
11 -9.4602 2.00000
12 -9.2712 2.00000
13 -9.0493 2.00000
14 -8.6171 2.00000
15 -8.4646 2.00000
16 -8.2161 2.00000
17 -7.9179 2.00000
18 -7.7387 2.00000
19 -7.1671 2.00000
20 -6.8611 2.00000
21 -6.7249 2.00000
22 -6.5618 2.00000
23 -6.3639 2.00081
24 -6.2189 2.01610
25 -5.9749 1.96847
26 -0.0005 0.00000
27 0.0790 0.00000
28 0.5164 0.00000
29 0.6485 0.00000
30 0.9695 0.00000
31 0.9764 0.00000
32 1.0683 0.00000
33 1.4378 0.00000
34 1.5859 0.00000
35 1.7070 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2145 2.00000
2 -24.0260 2.00000
3 -23.6772 2.00000
4 -23.3530 2.00000
5 -14.1127 2.00000
6 -13.3704 2.00000
7 -12.6441 2.00000
8 -11.6008 2.00000
9 -10.5894 2.00000
10 -9.7323 2.00000
11 -9.4609 2.00000
12 -9.2713 2.00000
13 -9.0480 2.00000
14 -8.6174 2.00000
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17 -7.9153 2.00000
18 -7.7394 2.00000
19 -7.1705 2.00000
20 -6.8569 2.00000
21 -6.7216 2.00000
22 -6.5606 2.00000
23 -6.3711 2.00067
24 -6.2187 2.01616
25 -5.9810 1.98443
26 0.0306 0.00000
27 0.1178 0.00000
28 0.4890 0.00000
29 0.6562 0.00000
30 0.7810 0.00000
31 1.0205 0.00000
32 1.1547 0.00000
33 1.4248 0.00000
34 1.6139 0.00000
35 1.6912 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2144 2.00000
2 -24.0260 2.00000
3 -23.6771 2.00000
4 -23.3531 2.00000
5 -14.1123 2.00000
6 -13.3705 2.00000
7 -12.6451 2.00000
8 -11.6005 2.00000
9 -10.5867 2.00000
10 -9.7317 2.00000
11 -9.4623 2.00000
12 -9.2710 2.00000
13 -9.0484 2.00000
14 -8.6171 2.00000
15 -8.4644 2.00000
16 -8.2154 2.00000
17 -7.9183 2.00000
18 -7.7389 2.00000
19 -7.1688 2.00000
20 -6.8617 2.00000
21 -6.7244 2.00000
22 -6.5621 2.00000
23 -6.3661 2.00076
24 -6.2120 2.01797
25 -5.9797 1.98115
26 0.0499 0.00000
27 0.1132 0.00000
28 0.5893 0.00000
29 0.7207 0.00000
30 0.8483 0.00000
31 1.0308 0.00000
32 1.2047 0.00000
33 1.2880 0.00000
34 1.4738 0.00000
35 1.5399 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2145 2.00000
2 -24.0260 2.00000
3 -23.6772 2.00000
4 -23.3529 2.00000
5 -14.1124 2.00000
6 -13.3702 2.00000
7 -12.6452 2.00000
8 -11.6007 2.00000
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10 -9.7324 2.00000
11 -9.4610 2.00000
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13 -9.0472 2.00000
14 -8.6157 2.00000
15 -8.4648 2.00000
16 -8.2170 2.00000
17 -7.9186 2.00000
18 -7.7385 2.00000
19 -7.1689 2.00000
20 -6.8577 2.00000
21 -6.7247 2.00000
22 -6.5600 2.00000
23 -6.3679 2.00073
24 -6.2193 2.01599
25 -5.9746 1.96746
26 0.0442 0.00000
27 0.1368 0.00000
28 0.5427 0.00000
29 0.6736 0.00000
30 0.8085 0.00000
31 1.0065 0.00000
32 1.1392 0.00000
33 1.3072 0.00000
34 1.4599 0.00000
35 1.7675 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2143 2.00000
2 -24.0259 2.00000
3 -23.6771 2.00000
4 -23.3531 2.00000
5 -14.1127 2.00000
6 -13.3704 2.00000
7 -12.6442 2.00000
8 -11.6005 2.00000
9 -10.5887 2.00000
10 -9.7318 2.00000
11 -9.4627 2.00000
12 -9.2712 2.00000
13 -9.0472 2.00000
14 -8.6172 2.00000
15 -8.4613 2.00000
16 -8.2148 2.00000
17 -7.9156 2.00000
18 -7.7398 2.00000
19 -7.1722 2.00000
20 -6.8575 2.00000
21 -6.7210 2.00000
22 -6.5610 2.00000
23 -6.3731 2.00064
24 -6.2118 2.01803
25 -5.9860 1.99623
26 0.0495 0.00000
27 0.1941 0.00000
28 0.6168 0.00000
29 0.6563 0.00000
30 0.8046 0.00000
31 0.9938 0.00000
32 1.1889 0.00000
33 1.2774 0.00000
34 1.4089 0.00000
35 1.5953 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0256 2.00000
3 -23.6767 2.00000
4 -23.3526 2.00000
5 -14.1122 2.00000
6 -13.3701 2.00000
7 -12.6450 2.00000
8 -11.6002 2.00000
9 -10.5859 2.00000
10 -9.7316 2.00000
11 -9.4628 2.00000
12 -9.2719 2.00000
13 -9.0461 2.00000
14 -8.6153 2.00000
15 -8.4640 2.00000
16 -8.2158 2.00000
17 -7.9185 2.00000
18 -7.7380 2.00000
19 -7.1702 2.00000
20 -6.8578 2.00000
21 -6.7238 2.00000
22 -6.5599 2.00000
23 -6.3693 2.00071
24 -6.2118 2.01801
25 -5.9791 1.97941
26 0.0847 0.00000
27 0.1759 0.00000
28 0.5830 0.00000
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30 0.9537 0.00000
31 1.0878 0.00000
32 1.1310 0.00000
33 1.2970 0.00000
34 1.4149 0.00000
35 1.5127 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
13.684 -16.767 -0.034 -0.019 0.001 0.042 0.024 -0.001
-16.767 20.574 0.043 0.024 -0.001 -0.054 -0.030 0.001
-0.034 0.043 -10.246 0.018 -0.041 12.656 -0.024 0.055
-0.019 0.024 0.018 -10.260 0.067 -0.024 12.675 -0.090
0.001 -0.001 -0.041 0.067 -10.345 0.055 -0.090 12.788
0.042 -0.054 12.656 -0.024 0.055 -15.551 0.032 -0.073
0.024 -0.030 -0.024 12.675 -0.090 0.032 -15.577 0.121
-0.001 0.001 0.055 -0.090 12.788 -0.073 0.121 -15.730
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.116 0.064 -0.002 0.047 0.026 -0.001
0.580 0.140 0.108 0.061 -0.003 0.021 0.012 -0.000
0.116 0.108 2.266 -0.036 0.084 0.275 -0.024 0.056
0.064 0.061 -0.036 2.306 -0.136 -0.024 0.297 -0.092
-0.002 -0.003 0.084 -0.136 2.466 0.056 -0.092 0.411
0.047 0.021 0.275 -0.024 0.056 0.038 -0.007 0.016
0.026 0.012 -0.024 0.297 -0.092 -0.007 0.044 -0.026
-0.001 -0.000 0.056 -0.092 0.411 0.016 -0.026 0.077
------------------------ 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 -22.30051 854.77659 6.01319 -25.22228 -91.46733 -594.57353
Hartree 710.98556 1309.29925 787.29898 -39.48247 -51.79579 -425.26252
E(xc) -204.14569 -203.60862 -204.37997 0.10745 -0.08496 -0.32969
Local -1263.42934 -2722.04501 -1386.47099 73.57062 138.83015 1006.58483
n-local 17.13346 16.72985 15.84434 0.40268 -0.42190 -0.20053
augment 6.89334 6.66637 8.12737 -0.61179 0.26142 0.49024
Kinetic 744.36417 727.86406 762.98443 -8.68491 4.40159 13.18137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9659564 -2.7844568 -3.0495941 0.0793013 -0.2768160 -0.1098268
in kB -4.7519881 -4.4611935 -4.8859905 0.1270547 -0.4435083 -0.1759619
external PRESSURE = -4.6997240 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
-----------------------------------------------------------------------------------------------
-.266E+02 0.160E+03 0.559E+02 0.269E+02 -.174E+03 -.637E+02 -.354E+00 0.137E+02 0.774E+01 -.155E-03 -.749E-03 0.259E-03
-.498E+02 -.339E+02 0.143E+03 0.444E+02 0.285E+02 -.160E+03 0.531E+01 0.545E+01 0.173E+02 0.334E-03 0.346E-03 -.335E-03
0.136E+02 0.643E+02 -.145E+03 -.172E+01 -.684E+02 0.158E+03 -.118E+02 0.408E+01 -.132E+02 -.699E-04 -.281E-03 0.387E-03
0.100E+03 -.157E+03 0.376E+02 -.133E+03 0.162E+03 -.580E+02 0.321E+02 -.505E+01 0.204E+02 -.912E-03 0.826E-03 -.157E-03
0.104E+03 0.136E+03 0.171E+01 -.107E+03 -.138E+03 -.195E+01 0.291E+01 0.248E+01 0.256E+00 -.255E-03 -.251E-03 0.361E-03
-.156E+03 0.663E+02 0.159E+02 0.160E+03 -.671E+02 -.153E+02 -.360E+01 0.889E+00 -.524E+00 0.426E-03 -.544E-03 0.277E-03
0.868E+02 -.361E+02 -.140E+03 -.884E+02 0.377E+02 0.143E+03 0.163E+01 -.168E+01 -.239E+01 -.102E-03 0.499E-03 -.285E-03
-.219E+02 -.145E+03 0.395E+02 0.216E+02 0.148E+03 -.397E+02 0.292E+00 -.311E+01 0.175E+00 -.402E-04 0.801E-03 -.404E-04
0.706E+01 0.450E+02 -.220E+02 -.694E+01 -.478E+02 0.236E+02 -.116E+00 0.280E+01 -.154E+01 -.437E-04 -.979E-04 0.463E-04
0.444E+02 0.137E+02 0.269E+02 -.470E+02 -.135E+02 -.288E+02 0.253E+01 -.178E+00 0.189E+01 -.588E-04 -.565E-04 0.585E-04
-.318E+02 0.306E+02 0.311E+02 0.332E+02 -.326E+02 -.332E+02 -.145E+01 0.189E+01 0.217E+01 0.775E-04 -.129E-03 -.471E-04
-.419E+02 -.898E+00 -.303E+02 0.438E+02 0.156E+01 0.328E+02 -.185E+01 -.685E+00 -.244E+01 0.116E-03 -.343E-04 0.111E-03
0.488E+02 0.492E+00 -.173E+02 -.520E+02 -.851E+00 0.176E+02 0.317E+01 0.357E+00 -.285E+00 -.464E-04 0.292E-04 0.152E-04
-.929E+01 -.147E+02 -.458E+02 0.107E+02 0.154E+02 0.485E+02 -.140E+01 -.774E+00 -.272E+01 0.138E-05 0.526E-04 0.476E-04
0.282E+02 -.240E+02 0.244E+02 -.310E+02 0.249E+02 -.256E+02 0.283E+01 -.839E+00 0.115E+01 -.759E-05 0.964E-04 -.218E-04
-.295E+02 -.263E+02 0.232E+02 0.319E+02 0.277E+02 -.248E+02 -.233E+01 -.133E+01 0.163E+01 0.493E-05 0.101E-03 -.429E-04
-.165E+02 -.288E+02 -.246E+02 0.168E+02 0.298E+02 0.274E+02 -.307E+00 -.932E+00 -.280E+01 -.163E-04 0.116E-03 0.574E-04
-.701E+02 -.625E+02 -.140E+01 0.774E+02 0.666E+02 0.888E+00 -.724E+01 -.403E+01 0.461E+00 -.513E-03 -.135E-03 0.401E-04
-----------------------------------------------------------------------------------------------
-.203E+02 -.130E+02 -.273E+02 0.114E-12 0.995E-13 0.135E-12 0.203E+02 0.130E+02 0.273E+02 -.126E-02 0.590E-03 0.732E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62157 2.59875 4.80034 -0.047159 -0.007330 0.016529
5.53990 4.78294 3.49671 -0.011658 0.035137 0.011414
3.21634 3.68386 6.84941 0.031441 0.031832 -0.008289
2.72959 6.30990 6.20116 -0.043032 -0.031306 0.016469
3.27262 2.48746 5.72542 -0.004638 -0.001889 0.007093
5.94915 3.39161 4.26374 0.047680 0.013221 -0.002001
2.53958 5.11047 7.32317 -0.000199 -0.041987 0.028770
5.40591 6.42136 3.58658 0.005939 -0.022854 -0.010285
3.32735 1.18668 6.43943 0.004103 -0.019849 0.022760
2.08021 2.57473 4.83846 -0.009378 0.005335 -0.026790
6.61806 2.51739 3.26877 0.009889 -0.020530 0.022431
6.82740 3.72204 5.42374 -0.000958 -0.020396 -0.006675
1.07144 4.93826 7.45514 -0.021658 -0.001200 0.004952
3.20413 5.48025 8.60436 -0.013828 -0.021511 -0.002701
4.08194 6.82405 3.04120 -0.000725 0.034760 -0.011402
6.51015 7.05305 2.81288 0.003815 0.025876 -0.029527
5.51819 6.88008 5.01126 -0.029414 -0.006529 0.015531
3.58733 6.76234 6.16882 0.079781 0.049218 -0.048279
-----------------------------------------------------------------------------------
total drift: 0.004156 0.005203 0.010789
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4437588621 eV
energy without entropy= -90.4605411321 energy(sigma->0) = -90.44935295
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.004 4.220
2 1.234 2.975 0.005 4.214
3 1.236 2.972 0.005 4.213
4 1.246 2.944 0.011 4.201
5 0.671 0.958 0.308 1.937
6 0.670 0.959 0.311 1.940
7 0.675 0.961 0.299 1.935
8 0.687 0.978 0.205 1.870
9 0.153 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 159.938
User time (sec): 159.102
System time (sec): 0.836
Elapsed time (sec): 160.038
Maximum memory used (kb): 890016.
Average memory used (kb): N/A
Minor page faults: 154366
Major page faults: 0
Voluntary context switches: 4144