iterations/neb0_image01_iter231_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 07:16:44
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 0.463 0.258 0.479- 6 1.64 5 1.64
2 0.556 0.478 0.349- 6 1.64 8 1.65
3 0.322 0.372 0.680- 7 1.64 5 1.65
4 0.270 0.636 0.625- 18 0.97 7 1.66
5 0.327 0.250 0.570- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.596 0.338 0.426- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.121 0.645- 5 1.49
10 0.209 0.259 0.479- 5 1.49
11 0.665 0.251 0.327- 6 1.49
12 0.684 0.370 0.543- 6 1.49
13 0.107 0.494 0.750- 7 1.49
14 0.322 0.544 0.862- 7 1.49
15 0.406 0.680 0.309- 8 1.49
16 0.647 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.359 0.675 0.613- 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)
0.463057560 0.258447400 0.478710560
0.555699290 0.477510400 0.349375190
0.322132110 0.372463260 0.680256980
0.270144420 0.636348730 0.625198750
0.326959590 0.250016110 0.570266570
0.596221660 0.337859900 0.426078540
0.253831090 0.512164350 0.733547350
0.540215520 0.641062700 0.359300260
0.330582560 0.121185620 0.644619660
0.209355100 0.259344970 0.479175910
0.664618520 0.250504610 0.327328670
0.683534950 0.370344020 0.542708560
0.107068960 0.493815790 0.749665380
0.322380440 0.544222770 0.861939650
0.405505730 0.679643370 0.309243160
0.646830590 0.707116010 0.278501530
0.553240020 0.685583540 0.502307130
0.358707790 0.674884210 0.612834020
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)
0.46305756 0.25844740 0.47871056
0.55569929 0.47751040 0.34937519
0.32213211 0.37246326 0.68025698
0.27014442 0.63634873 0.62519875
0.32695959 0.25001611 0.57026657
0.59622166 0.33785990 0.42607854
0.25383109 0.51216435 0.73354735
0.54021552 0.64106270 0.35930026
0.33058256 0.12118562 0.64461966
0.20935510 0.25934497 0.47917591
0.66461852 0.25050461 0.32732867
0.68353495 0.37034402 0.54270856
0.10706896 0.49381579 0.74966538
0.32238044 0.54422277 0.86193965
0.40550573 0.67964337 0.30924316
0.64683059 0.70711601 0.27850153
0.55324002 0.68558354 0.50230713
0.35870779 0.67488421 0.61283402
position of ions in cartesian coordinates (Angst):
4.63057560 2.58447400 4.78710560
5.55699290 4.77510400 3.49375190
3.22132110 3.72463260 6.80256980
2.70144420 6.36348730 6.25198750
3.26959590 2.50016110 5.70266570
5.96221660 3.37859900 4.26078540
2.53831090 5.12164350 7.33547350
5.40215520 6.41062700 3.59300260
3.30582560 1.21185620 6.44619660
2.09355100 2.59344970 4.79175910
6.64618520 2.50504610 3.27328670
6.83534950 3.70344020 5.42708560
1.07068960 4.93815790 7.49665380
3.22380440 5.44222770 8.61939650
4.05505730 6.79643370 3.09243160
6.46830590 7.07116010 2.78501530
5.53240020 6.85583540 5.02307130
3.58707790 6.74884210 6.12834020
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4049 (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) : 0.3651210E+03 (-0.1429596E+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 = 831.43649994
-Hartree energ DENC = -2626.67428504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81283254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00211066
eigenvalues EBANDS = -272.18099000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.12098609 eV
energy without entropy = 365.11887543 energy(sigma->0) = 365.12028254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3619324E+03 (-0.3488168E+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 = 831.43649994
-Hartree energ DENC = -2626.67428504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81283254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00275553
eigenvalues EBANDS = -634.11406310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18855786 eV
energy without entropy = 3.18580233 energy(sigma->0) = 3.18763935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9868755E+02 (-0.9834345E+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 = 831.43649994
-Hartree energ DENC = -2626.67428504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81283254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02155211
eigenvalues EBANDS = -732.82040686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49898932 eV
energy without entropy = -95.52054143 energy(sigma->0) = -95.50617336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4702100E+01 (-0.4689781E+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 = 831.43649994
-Hartree energ DENC = -2626.67428504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81283254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03159450
eigenvalues EBANDS = -737.53254902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20108909 eV
energy without entropy = -100.23268359 energy(sigma->0) = -100.21162059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9311289E-01 (-0.9306266E-01)
number of electron 50.0000030 magnetization
augmentation part 2.6701251 magnetization
Broyden mixing:
rms(total) = 0.22161E+01 rms(broyden)= 0.22151E+01
rms(prec ) = 0.27264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2626.67428504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81283254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03117711
eigenvalues EBANDS = -737.62524452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29420198 eV
energy without entropy = -100.32537908 energy(sigma->0) = -100.30459435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8608269E+01 (-0.3094288E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1063115 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11639E+01
rms(prec ) = 0.12963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2729.50142799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57579359
PAW double counting = 3097.90449004 -3036.31146275
entropy T*S EENTRO = 0.02556523
eigenvalues EBANDS = -631.45054256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68593330 eV
energy without entropy = -91.71149853 energy(sigma->0) = -91.69445504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7980744E+00 (-0.1827850E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0197619 magnetization
Broyden mixing:
rms(total) = 0.48376E+00 rms(broyden)= 0.48370E+00
rms(prec ) = 0.58889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1427 1.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2755.41493218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65153136
PAW double counting = 4708.43279998 -4646.94490112
entropy T*S EENTRO = 0.02397836
eigenvalues EBANDS = -606.70798646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88785893 eV
energy without entropy = -90.91183729 energy(sigma->0) = -90.89585172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3752644E+00 (-0.5517316E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0430100 magnetization
Broyden mixing:
rms(total) = 0.16741E+00 rms(broyden)= 0.16739E+00
rms(prec ) = 0.22676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2011 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2770.19725786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88522281
PAW double counting = 5418.56398609 -5357.07535764
entropy T*S EENTRO = 0.02178034
eigenvalues EBANDS = -592.78261945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51259457 eV
energy without entropy = -90.53437492 energy(sigma->0) = -90.51985469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8292272E-01 (-0.1315980E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0461336 magnetization
Broyden mixing:
rms(total) = 0.42206E-01 rms(broyden)= 0.42183E-01
rms(prec ) = 0.83287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
2.3982 1.1074 1.1074 1.5334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2785.99888434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91146088
PAW double counting = 5722.41835209 -5660.98505872
entropy T*S EENTRO = 0.02088430
eigenvalues EBANDS = -577.86807719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42967186 eV
energy without entropy = -90.45055615 energy(sigma->0) = -90.43663329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4502260E-02 (-0.4748335E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0351170 magnetization
Broyden mixing:
rms(total) = 0.32378E-01 rms(broyden)= 0.32364E-01
rms(prec ) = 0.53913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
2.2755 2.2755 0.9243 1.1272 1.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2794.70515122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28597987
PAW double counting = 5760.00949740 -5698.59114712
entropy T*S EENTRO = 0.02026600
eigenvalues EBANDS = -569.51626567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42516960 eV
energy without entropy = -90.44543560 energy(sigma->0) = -90.43192493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4154052E-02 (-0.7964518E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0388025 magnetization
Broyden mixing:
rms(total) = 0.11844E-01 rms(broyden)= 0.11841E-01
rms(prec ) = 0.30484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
2.6657 1.9728 1.0107 1.2170 1.2153 1.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2795.24296708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21007106
PAW double counting = 5701.19186926 -5639.73788692
entropy T*S EENTRO = 0.01999226
eigenvalues EBANDS = -568.94205336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42932365 eV
energy without entropy = -90.44931591 energy(sigma->0) = -90.43598774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3358213E-02 (-0.6544147E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0424713 magnetization
Broyden mixing:
rms(total) = 0.13439E-01 rms(broyden)= 0.13431E-01
rms(prec ) = 0.23298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
2.6102 2.6102 0.9608 1.1273 1.1273 1.0582 1.0582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2797.75345275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29068015
PAW double counting = 5704.72595002 -5643.26206532
entropy T*S EENTRO = 0.01961693
eigenvalues EBANDS = -566.52506202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43268186 eV
energy without entropy = -90.45229879 energy(sigma->0) = -90.43922084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.2442382E-02 (-0.1627145E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0403894 magnetization
Broyden mixing:
rms(total) = 0.76933E-02 rms(broyden)= 0.76916E-02
rms(prec ) = 0.14660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6326
3.2665 2.6002 1.8967 0.9194 1.0838 1.0838 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2798.71548954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28844817
PAW double counting = 5690.11526422 -5628.65017655
entropy T*S EENTRO = 0.01956282
eigenvalues EBANDS = -565.56438450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43512425 eV
energy without entropy = -90.45468707 energy(sigma->0) = -90.44164519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3217403E-02 (-0.1551352E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0388925 magnetization
Broyden mixing:
rms(total) = 0.72906E-02 rms(broyden)= 0.72873E-02
rms(prec ) = 0.10497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
4.2817 2.4228 2.4228 1.1508 1.1508 1.0534 0.8780 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2800.15413657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32429918
PAW double counting = 5699.20385061 -5637.73888215
entropy T*S EENTRO = 0.01937882
eigenvalues EBANDS = -564.16450265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43834165 eV
energy without entropy = -90.45772046 energy(sigma->0) = -90.44480125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1601587E-02 (-0.2918928E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0381177 magnetization
Broyden mixing:
rms(total) = 0.57546E-02 rms(broyden)= 0.57539E-02
rms(prec ) = 0.80628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
4.8512 2.5073 2.5073 1.0738 1.0738 1.1533 1.1027 1.1027 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2800.65824336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33898981
PAW double counting = 5702.66926987 -5641.20637946
entropy T*S EENTRO = 0.01927058
eigenvalues EBANDS = -563.67450181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43994324 eV
energy without entropy = -90.45921382 energy(sigma->0) = -90.44636676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1356610E-02 (-0.1134553E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0404085 magnetization
Broyden mixing:
rms(total) = 0.38296E-02 rms(broyden)= 0.38231E-02
rms(prec ) = 0.53697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
5.8659 2.7885 2.6097 1.7627 1.0332 1.0332 1.1151 1.1151 0.9747 0.9747
0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2800.55310556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32283051
PAW double counting = 5696.00050672 -5634.53330508
entropy T*S EENTRO = 0.01927048
eigenvalues EBANDS = -563.76914805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44129985 eV
energy without entropy = -90.46057032 energy(sigma->0) = -90.44772334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8204091E-03 (-0.1449631E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0403167 magnetization
Broyden mixing:
rms(total) = 0.32387E-02 rms(broyden)= 0.32385E-02
rms(prec ) = 0.40387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8532
6.3795 2.9969 2.3145 2.3145 1.0353 1.0353 1.1295 1.1295 1.0248 1.0248
0.9914 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2800.61062704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32125842
PAW double counting = 5696.89320139 -5635.42704557
entropy T*S EENTRO = 0.01928699
eigenvalues EBANDS = -563.70984559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44212025 eV
energy without entropy = -90.46140725 energy(sigma->0) = -90.44854925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3240716E-03 (-0.8491577E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0402389 magnetization
Broyden mixing:
rms(total) = 0.17189E-02 rms(broyden)= 0.17182E-02
rms(prec ) = 0.21930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9441
7.0009 3.5393 2.5364 2.2371 1.7596 1.0683 1.0683 1.1374 1.1374 1.0120
1.0120 0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2800.55858374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31665812
PAW double counting = 5697.31676299 -5635.84990762
entropy T*S EENTRO = 0.01925578
eigenvalues EBANDS = -563.75828099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44244433 eV
energy without entropy = -90.46170011 energy(sigma->0) = -90.44886292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1948483E-03 (-0.8510142E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0394876 magnetization
Broyden mixing:
rms(total) = 0.92056E-03 rms(broyden)= 0.91880E-03
rms(prec ) = 0.11588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9125
7.1979 3.9553 2.6082 2.2030 1.6499 1.0583 1.0583 1.1071 1.1071 1.1070
1.1070 0.9758 0.8198 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2800.62949413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32169040
PAW double counting = 5701.51903852 -5640.05329062
entropy T*S EENTRO = 0.01923515
eigenvalues EBANDS = -563.69146963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44263917 eV
energy without entropy = -90.46187432 energy(sigma->0) = -90.44905089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2328141E-04 (-0.7486819E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0395436 magnetization
Broyden mixing:
rms(total) = 0.76858E-03 rms(broyden)= 0.76850E-03
rms(prec ) = 0.93836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9055
7.3677 4.0269 2.5737 2.0861 2.0861 1.0955 1.0955 1.1667 1.1667 1.1857
1.1857 0.9632 0.8959 0.8437 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2800.61008597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32045607
PAW double counting = 5700.70158336 -5639.23561431
entropy T*S EENTRO = 0.01924787
eigenvalues EBANDS = -563.70990061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44266246 eV
energy without entropy = -90.46191033 energy(sigma->0) = -90.44907841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4386944E-04 (-0.7833579E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0395987 magnetization
Broyden mixing:
rms(total) = 0.59345E-03 rms(broyden)= 0.59334E-03
rms(prec ) = 0.75249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
7.5550 4.3166 2.5975 2.5975 2.1390 1.0884 1.0884 1.3657 1.0105 1.0105
1.0970 1.0970 0.9469 0.9469 0.8957 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2800.60490551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32055171
PAW double counting = 5699.68231683 -5638.21639016
entropy T*S EENTRO = 0.01926201
eigenvalues EBANDS = -563.71519234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44270633 eV
energy without entropy = -90.46196834 energy(sigma->0) = -90.44912700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1279296E-04 (-0.3109585E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0396094 magnetization
Broyden mixing:
rms(total) = 0.34802E-03 rms(broyden)= 0.34796E-03
rms(prec ) = 0.44206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9139
7.6599 4.5514 2.9170 2.7711 2.0597 1.6216 1.0862 1.0862 1.0982 1.0982
1.1082 1.1082 0.9341 0.9341 0.9041 0.8419 0.7559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2800.59648877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32014381
PAW double counting = 5699.29828276 -5637.83225858
entropy T*S EENTRO = 0.01925520
eigenvalues EBANDS = -563.72330467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44271912 eV
energy without entropy = -90.46197432 energy(sigma->0) = -90.44913752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4740999E-05 (-0.6964245E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0396094 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.43649994
-Hartree energ DENC = -2800.58761219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31958278
PAW double counting = 5699.02932046 -5637.56308853
entropy T*S EENTRO = 0.01924340
eigenvalues EBANDS = -563.73182091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44272386 eV
energy without entropy = -90.46196726 energy(sigma->0) = -90.44913833
--------------------------------------------------------------------------------------------------------
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 -79.7202 2 -79.7277 3 -79.6578 4 -79.5822 5 -93.1571
6 -93.1359 7 -92.9482 8 -92.8975 9 -39.6893 10 -39.6802
11 -39.6629 12 -39.6429 13 -39.5973 14 -39.5380 15 -39.7936
16 -39.8323 17 -39.9484 18 -43.8425
E-fermi : -5.8350 XC(G=0): -2.6613 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1874 2.00000
2 -23.9982 2.00000
3 -23.6680 2.00000
4 -23.3540 2.00000
5 -14.1246 2.00000
6 -13.3763 2.00000
7 -12.6336 2.00000
8 -11.5962 2.00000
9 -10.6047 2.00000
10 -9.7187 2.00000
11 -9.4692 2.00000
12 -9.2428 2.00000
13 -9.0495 2.00000
14 -8.6082 2.00000
15 -8.4591 2.00000
16 -8.2133 2.00000
17 -7.9406 2.00000
18 -7.7670 2.00000
19 -7.1384 2.00000
20 -6.8754 2.00000
21 -6.7382 2.00000
22 -6.5587 2.00000
23 -6.3319 2.00249
24 -6.2070 2.02447
25 -5.9919 1.97172
26 -0.0242 0.00000
27 0.0348 0.00000
28 0.5241 0.00000
29 0.6619 0.00000
30 0.7044 0.00000
31 1.0746 0.00000
32 1.3713 0.00000
33 1.4963 0.00000
34 1.6304 0.00000
35 1.6404 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1880 2.00000
2 -23.9987 2.00000
3 -23.6685 2.00000
4 -23.3544 2.00000
5 -14.1249 2.00000
6 -13.3765 2.00000
7 -12.6342 2.00000
8 -11.5966 2.00000
9 -10.6042 2.00000
10 -9.7185 2.00000
11 -9.4718 2.00000
12 -9.2432 2.00000
13 -9.0493 2.00000
14 -8.6086 2.00000
15 -8.4591 2.00000
16 -8.2130 2.00000
17 -7.9417 2.00000
18 -7.7677 2.00000
19 -7.1407 2.00000
20 -6.8772 2.00000
21 -6.7388 2.00000
22 -6.5598 2.00000
23 -6.3341 2.00237
24 -6.2011 2.02658
25 -5.9980 1.98735
26 0.0146 0.00000
27 0.1184 0.00000
28 0.5761 0.00000
29 0.6655 0.00000
30 0.7616 0.00000
31 0.9240 0.00000
32 1.2219 0.00000
33 1.4309 0.00000
34 1.6350 0.00000
35 1.6875 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1879 2.00000
2 -23.9987 2.00000
3 -23.6685 2.00000
4 -23.3544 2.00000
5 -14.1246 2.00000
6 -13.3764 2.00000
7 -12.6350 2.00000
8 -11.5969 2.00000
9 -10.6026 2.00000
10 -9.7195 2.00000
11 -9.4700 2.00000
12 -9.2436 2.00000
13 -9.0492 2.00000
14 -8.6069 2.00000
15 -8.4627 2.00000
16 -8.2152 2.00000
17 -7.9447 2.00000
18 -7.7669 2.00000
19 -7.1374 2.00000
20 -6.8778 2.00000
21 -6.7434 2.00000
22 -6.5578 2.00000
23 -6.3282 2.00270
24 -6.2074 2.02436
25 -5.9873 1.95879
26 -0.0064 0.00000
27 0.0760 0.00000
28 0.4936 0.00000
29 0.6430 0.00000
30 0.9570 0.00000
31 0.9658 0.00000
32 1.0631 0.00000
33 1.4094 0.00000
34 1.5695 0.00000
35 1.6984 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1879 2.00000
2 -23.9988 2.00000
3 -23.6686 2.00000
4 -23.3543 2.00000
5 -14.1250 2.00000
6 -13.3762 2.00000
7 -12.6342 2.00000
8 -11.5971 2.00000
9 -10.6045 2.00000
10 -9.7193 2.00000
11 -9.4704 2.00000
12 -9.2449 2.00000
13 -9.0477 2.00000
14 -8.6069 2.00000
15 -8.4597 2.00000
16 -8.2149 2.00000
17 -7.9420 2.00000
18 -7.7674 2.00000
19 -7.1402 2.00000
20 -6.8736 2.00000
21 -6.7394 2.00000
22 -6.5583 2.00000
23 -6.3345 2.00234
24 -6.2091 2.02377
25 -5.9924 1.97307
26 0.0089 0.00000
27 0.1408 0.00000
28 0.4658 0.00000
29 0.6520 0.00000
30 0.7827 0.00000
31 1.0010 0.00000
32 1.1418 0.00000
33 1.4131 0.00000
34 1.6023 0.00000
35 1.6699 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1879 2.00000
2 -23.9987 2.00000
3 -23.6685 2.00000
4 -23.3544 2.00000
5 -14.1246 2.00000
6 -13.3763 2.00000
7 -12.6351 2.00000
8 -11.5968 2.00000
9 -10.6019 2.00000
10 -9.7189 2.00000
11 -9.4721 2.00000
12 -9.2435 2.00000
13 -9.0484 2.00000
14 -8.6068 2.00000
15 -8.4625 2.00000
16 -8.2145 2.00000
17 -7.9451 2.00000
18 -7.7670 2.00000
19 -7.1392 2.00000
20 -6.8785 2.00000
21 -6.7429 2.00000
22 -6.5581 2.00000
23 -6.3297 2.00261
24 -6.2008 2.02669
25 -5.9922 1.97265
26 0.0308 0.00000
27 0.1248 0.00000
28 0.5729 0.00000
29 0.7137 0.00000
30 0.8416 0.00000
31 1.0302 0.00000
32 1.1969 0.00000
33 1.2633 0.00000
34 1.4475 0.00000
35 1.5295 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1879 2.00000
2 -23.9986 2.00000
3 -23.6685 2.00000
4 -23.3544 2.00000
5 -14.1247 2.00000
6 -13.3760 2.00000
7 -12.6353 2.00000
8 -11.5970 2.00000
9 -10.6021 2.00000
10 -9.7196 2.00000
11 -9.4706 2.00000
12 -9.2455 2.00000
13 -9.0469 2.00000
14 -8.6051 2.00000
15 -8.4629 2.00000
16 -8.2164 2.00000
17 -7.9455 2.00000
18 -7.7667 2.00000
19 -7.1385 2.00000
20 -6.8749 2.00000
21 -6.7436 2.00000
22 -6.5565 2.00000
23 -6.3304 2.00257
24 -6.2087 2.02389
25 -5.9868 1.95749
26 0.0308 0.00000
27 0.1418 0.00000
28 0.5257 0.00000
29 0.6624 0.00000
30 0.8157 0.00000
31 0.9948 0.00000
32 1.1057 0.00000
33 1.3016 0.00000
34 1.4393 0.00000
35 1.7625 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1877 2.00000
2 -23.9987 2.00000
3 -23.6685 2.00000
4 -23.3545 2.00000
5 -14.1250 2.00000
6 -13.3762 2.00000
7 -12.6343 2.00000
8 -11.5968 2.00000
9 -10.6038 2.00000
10 -9.7186 2.00000
11 -9.4723 2.00000
12 -9.2449 2.00000
13 -9.0469 2.00000
14 -8.6067 2.00000
15 -8.4594 2.00000
16 -8.2141 2.00000
17 -7.9424 2.00000
18 -7.7677 2.00000
19 -7.1420 2.00000
20 -6.8744 2.00000
21 -6.7389 2.00000
22 -6.5585 2.00000
23 -6.3359 2.00227
24 -6.2024 2.02613
25 -5.9974 1.98611
26 0.0269 0.00000
27 0.2175 0.00000
28 0.6067 0.00000
29 0.6502 0.00000
30 0.7982 0.00000
31 0.9886 0.00000
32 1.1784 0.00000
33 1.2639 0.00000
34 1.3791 0.00000
35 1.5814 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1876 2.00000
2 -23.9983 2.00000
3 -23.6680 2.00000
4 -23.3540 2.00000
5 -14.1245 2.00000
6 -13.3759 2.00000
7 -12.6351 2.00000
8 -11.5964 2.00000
9 -10.6012 2.00000
10 -9.7187 2.00000
11 -9.4724 2.00000
12 -9.2450 2.00000
13 -9.0459 2.00000
14 -8.6046 2.00000
15 -8.4623 2.00000
16 -8.2152 2.00000
17 -7.9454 2.00000
18 -7.7663 2.00000
19 -7.1399 2.00000
20 -6.8751 2.00000
21 -6.7428 2.00000
22 -6.5564 2.00000
23 -6.3311 2.00253
24 -6.2015 2.02643
25 -5.9914 1.97059
26 0.0622 0.00000
27 0.1917 0.00000
28 0.5652 0.00000
29 0.6665 0.00000
30 0.9467 0.00000
31 1.0793 0.00000
32 1.1332 0.00000
33 1.2791 0.00000
34 1.4051 0.00000
35 1.5024 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
13.686 -16.770 -0.035 -0.019 0.001 0.044 0.023 -0.001
-16.770 20.578 0.044 0.024 -0.001 -0.056 -0.030 0.001
-0.035 0.044 -10.249 0.017 -0.040 12.661 -0.023 0.053
-0.019 0.024 0.017 -10.263 0.066 -0.023 12.679 -0.089
0.001 -0.001 -0.040 0.066 -10.350 0.053 -0.089 12.795
0.044 -0.056 12.661 -0.023 0.053 -15.559 0.031 -0.072
0.023 -0.030 -0.023 12.679 -0.089 0.031 -15.583 0.119
-0.001 0.001 0.053 -0.089 12.795 -0.072 0.119 -15.739
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.120 0.063 -0.002 0.048 0.026 -0.001
0.578 0.140 0.112 0.060 -0.003 0.022 0.012 -0.000
0.120 0.112 2.264 -0.033 0.081 0.274 -0.023 0.055
0.063 0.060 -0.033 2.301 -0.133 -0.023 0.295 -0.091
-0.002 -0.003 0.081 -0.133 2.466 0.055 -0.092 0.412
0.048 0.022 0.274 -0.023 0.055 0.037 -0.007 0.016
0.026 0.012 -0.023 0.295 -0.092 -0.007 0.044 -0.026
-0.001 -0.000 0.055 -0.091 0.412 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 -12.80078 852.35835 -8.12312 -38.30725 -79.94924 -599.80676
Hartree 714.56973 1308.80883 777.23092 -44.86452 -42.99585 -424.66759
E(xc) -204.02955 -203.53123 -204.30313 0.07603 -0.07911 -0.36536
Local -1275.06490 -2720.14250 -1362.62531 90.20272 118.29216 1009.09354
n-local 17.03471 16.51900 15.87922 0.36599 -0.62531 -0.25585
augment 6.82285 6.76281 8.13544 -0.51206 0.31107 0.62274
Kinetic 742.60520 728.53828 762.80038 -7.05022 5.01119 15.42182
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3296848 -3.1534084 -3.4725479 -0.0893096 -0.0350811 0.0425527
in kB -5.3347455 -5.0523195 -5.5636375 -0.1430899 -0.0562062 0.0681770
external PRESSURE = -5.3169009 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
-----------------------------------------------------------------------------------------------
-.263E+02 0.162E+03 0.551E+02 0.266E+02 -.176E+03 -.627E+02 -.390E+00 0.142E+02 0.769E+01 0.441E-04 0.767E-06 0.546E-03
-.518E+02 -.340E+02 0.143E+03 0.470E+02 0.285E+02 -.160E+03 0.483E+01 0.544E+01 0.174E+02 0.690E-03 0.466E-03 0.123E-02
0.131E+02 0.611E+02 -.136E+03 -.729E+00 -.645E+02 0.148E+03 -.123E+02 0.315E+01 -.116E+02 0.871E-04 -.282E-03 0.223E-03
0.102E+03 -.162E+03 0.289E+02 -.135E+03 0.171E+03 -.449E+02 0.335E+02 -.856E+01 0.160E+02 -.725E-03 0.678E-03 0.159E-04
0.105E+03 0.135E+03 0.793E+00 -.108E+03 -.137E+03 -.113E+01 0.293E+01 0.251E+01 0.389E+00 -.301E-03 -.166E-03 0.488E-03
-.156E+03 0.659E+02 0.156E+02 0.159E+03 -.669E+02 -.149E+02 -.367E+01 0.104E+01 -.709E+00 0.831E-03 -.144E-02 0.985E-03
0.859E+02 -.331E+02 -.141E+03 -.873E+02 0.345E+02 0.143E+03 0.135E+01 -.124E+01 -.256E+01 -.750E-04 0.650E-03 -.324E-03
-.213E+02 -.145E+03 0.389E+02 0.207E+02 0.148E+03 -.391E+02 0.591E+00 -.301E+01 0.108E+00 -.126E-03 0.206E-02 0.176E-03
0.763E+01 0.444E+02 -.227E+02 -.756E+01 -.472E+02 0.243E+02 -.795E-01 0.276E+01 -.160E+01 -.457E-04 -.916E-04 0.727E-04
0.441E+02 0.133E+02 0.274E+02 -.466E+02 -.131E+02 -.294E+02 0.248E+01 -.198E+00 0.194E+01 -.631E-04 -.331E-04 0.668E-04
-.320E+02 0.305E+02 0.307E+02 0.335E+02 -.324E+02 -.328E+02 -.148E+01 0.188E+01 0.214E+01 0.796E-04 -.134E-03 -.168E-04
-.417E+02 -.699E+00 -.305E+02 0.435E+02 0.136E+01 0.330E+02 -.184E+01 -.668E+00 -.245E+01 0.683E-04 -.325E-04 0.117E-03
0.483E+02 0.117E+01 -.180E+02 -.514E+02 -.153E+01 0.183E+02 0.314E+01 0.381E+00 -.352E+00 -.565E-04 0.406E-04 0.197E-04
-.996E+01 -.132E+02 -.459E+02 0.114E+02 0.139E+02 0.486E+02 -.144E+01 -.670E+00 -.272E+01 0.573E-05 0.697E-04 0.461E-04
0.287E+02 -.238E+02 0.237E+02 -.316E+02 0.246E+02 -.248E+02 0.287E+01 -.803E+00 0.106E+01 -.125E-04 0.118E-03 -.885E-06
-.284E+02 -.267E+02 0.237E+02 0.306E+02 0.281E+02 -.254E+02 -.223E+01 -.138E+01 0.170E+01 0.988E-06 0.115E-03 -.310E-04
-.168E+02 -.285E+02 -.248E+02 0.172E+02 0.294E+02 0.275E+02 -.339E+00 -.897E+00 -.279E+01 -.139E-04 0.106E-03 0.595E-04
-.715E+02 -.567E+02 0.642E+01 0.788E+02 0.601E+02 -.762E+01 -.734E+01 -.341E+01 0.121E+01 -.574E-03 -.137E-03 0.109E-03
-----------------------------------------------------------------------------------------------
-.206E+02 -.105E+02 -.249E+02 0.711E-13 -.853E-13 -.373E-13 0.206E+02 0.105E+02 0.249E+02 -.185E-03 0.199E-02 0.378E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63058 2.58447 4.78711 -0.088274 -0.017460 0.056124
5.55699 4.77510 3.49375 0.034817 -0.054275 0.031906
3.22132 3.72463 6.80257 0.059787 -0.235001 -0.155015
2.70144 6.36349 6.25199 0.047689 -0.053826 0.027780
3.26960 2.50016 5.70267 0.072128 0.134126 0.054558
5.96222 3.37860 4.26079 0.059547 0.061005 -0.028131
2.53831 5.12164 7.33547 -0.031940 0.142166 0.042856
5.40216 6.41063 3.59300 -0.023432 -0.002671 0.004138
3.30583 1.21186 6.44620 -0.011395 0.024410 -0.021216
2.09355 2.59345 4.79176 -0.003627 -0.019825 0.020762
6.64619 2.50505 3.27329 -0.026005 0.003257 0.021736
6.83535 3.70344 5.42709 -0.019431 -0.005053 -0.012525
1.07069 4.93816 7.49665 0.039543 0.025750 -0.028821
3.22380 5.44223 8.61940 -0.021433 -0.008286 -0.011735
4.05506 6.79643 3.09243 -0.000694 0.030626 -0.022209
6.46831 7.07116 2.78502 -0.019247 -0.009643 0.029025
5.53240 6.85584 5.02307 -0.003870 0.001544 -0.020628
3.58708 6.74884 6.12834 -0.064163 -0.016845 0.011393
-----------------------------------------------------------------------------------
total drift: 0.016929 -0.007977 0.005405
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4427238593 eV
energy without entropy= -90.4619672571 energy(sigma->0) = -90.44913833
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.236 2.974 0.005 4.214
4 1.246 2.941 0.010 4.198
5 0.670 0.952 0.304 1.927
6 0.670 0.957 0.309 1.935
7 0.674 0.960 0.300 1.934
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
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 0.150 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 15.73 1.14 26.03
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.047
User time (sec): 160.155
System time (sec): 0.892
Elapsed time (sec): 161.220
Maximum memory used (kb): 892900.
Average memory used (kb): N/A
Minor page faults: 147173
Major page faults: 0
Voluntary context switches: 4838