iterations/neb0_image03_iter152_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 03:34:38
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 0.460 0.256 0.492- 5 1.64 6 1.64
2 0.525 0.490 0.377- 6 1.64 8 1.66
3 0.311 0.351 0.699- 7 1.63 5 1.65
4 0.326 0.604 0.608- 18 0.99 7 1.66
5 0.326 0.234 0.583- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.582 0.347 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.264 0.505 0.726- 14 1.48 13 1.49 3 1.63 4 1.66
8 0.554 0.654 0.368- 15 1.49 16 1.51 17 1.52 2 1.66
9 0.337 0.102 0.650- 5 1.49
10 0.208 0.240 0.491- 5 1.49
11 0.642 0.274 0.319- 6 1.48
12 0.683 0.374 0.538- 6 1.49
13 0.115 0.518 0.725- 7 1.49
14 0.323 0.542 0.857- 7 1.48
15 0.425 0.718 0.332- 8 1.49
16 0.657 0.680 0.262- 8 1.51
17 0.608 0.710 0.498- 8 1.52
18 0.265 0.673 0.574- 4 0.99
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)
0.460321550 0.255722640 0.492292590
0.524616530 0.490442610 0.377070430
0.311174690 0.350777880 0.698572580
0.325916600 0.604285430 0.608495630
0.325626760 0.234378430 0.582607960
0.581815620 0.347485920 0.432296460
0.264072700 0.504847390 0.726418190
0.554083670 0.653521850 0.368074940
0.336538340 0.101735960 0.649514920
0.207924120 0.239592940 0.491057220
0.642034470 0.274303260 0.318876860
0.682833870 0.373928050 0.538346160
0.115481520 0.518380550 0.724897900
0.322786450 0.542014960 0.857098540
0.424763230 0.717845140 0.332241830
0.657393960 0.679702860 0.261716830
0.608166470 0.710482850 0.497760020
0.264535620 0.673069340 0.573718770
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)
0.46032155 0.25572264 0.49229259
0.52461653 0.49044261 0.37707043
0.31117469 0.35077788 0.69857258
0.32591660 0.60428543 0.60849563
0.32562676 0.23437843 0.58260796
0.58181562 0.34748592 0.43229646
0.26407270 0.50484739 0.72641819
0.55408367 0.65352185 0.36807494
0.33653834 0.10173596 0.64951492
0.20792412 0.23959294 0.49105722
0.64203447 0.27430326 0.31887686
0.68283387 0.37392805 0.53834616
0.11548152 0.51838055 0.72489790
0.32278645 0.54201496 0.85709854
0.42476323 0.71784514 0.33224183
0.65739396 0.67970286 0.26171683
0.60816647 0.71048285 0.49776002
0.26453562 0.67306934 0.57371877
position of ions in cartesian coordinates (Angst):
4.60321550 2.55722640 4.92292590
5.24616530 4.90442610 3.77070430
3.11174690 3.50777880 6.98572580
3.25916600 6.04285430 6.08495630
3.25626760 2.34378430 5.82607960
5.81815620 3.47485920 4.32296460
2.64072700 5.04847390 7.26418190
5.54083670 6.53521850 3.68074940
3.36538340 1.01735960 6.49514920
2.07924120 2.39592940 4.91057220
6.42034470 2.74303260 3.18876860
6.82833870 3.73928050 5.38346160
1.15481520 5.18380550 7.24897900
3.22786450 5.42014960 8.57098540
4.24763230 7.17845140 3.32241830
6.57393960 6.79702860 2.61716830
6.08166470 7.10482850 4.97760020
2.64535620 6.73069340 5.73718770
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4069 (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) : 0.3644425E+03 (-0.1431602E+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 = 903.59528246
-Hartree energ DENC = -2699.18759779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79867000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00594568
eigenvalues EBANDS = -272.48275662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.44247035 eV
energy without entropy = 364.44841603 energy(sigma->0) = 364.44445225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3639874E+03 (-0.3536360E+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 = 903.59528246
-Hartree energ DENC = -2699.18759779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79867000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00275250
eigenvalues EBANDS = -636.47884255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.45508260 eV
energy without entropy = 0.45233010 energy(sigma->0) = 0.45416510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9648879E+02 (-0.9618374E+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 = 903.59528246
-Hartree energ DENC = -2699.18759779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79867000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02739325
eigenvalues EBANDS = -732.99227306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03370716 eV
energy without entropy = -96.06110041 energy(sigma->0) = -96.04283824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4124156E+01 (-0.4114461E+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 = 903.59528246
-Hartree energ DENC = -2699.18759779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79867000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03211264
eigenvalues EBANDS = -737.12114868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15786339 eV
energy without entropy = -100.18997603 energy(sigma->0) = -100.16856760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8127148E-01 (-0.8123442E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6652679 magnetization
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22153E+01
rms(prec ) = 0.27271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2699.18759779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79867000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03177567
eigenvalues EBANDS = -737.20208319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23913487 eV
energy without entropy = -100.27091054 energy(sigma->0) = -100.24972676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8560574E+01 (-0.3066558E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1024385 magnetization
Broyden mixing:
rms(total) = 0.11624E+01 rms(broyden)= 0.11620E+01
rms(prec ) = 0.12983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2802.23857856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50860196
PAW double counting = 3099.14995566 -3037.55082790
entropy T*S EENTRO = 0.02766899
eigenvalues EBANDS = -630.80581501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67856120 eV
energy without entropy = -91.70623018 energy(sigma->0) = -91.68778419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8372047E+00 (-0.1797322E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0186553 magnetization
Broyden mixing:
rms(total) = 0.48216E+00 rms(broyden)= 0.48210E+00
rms(prec ) = 0.59151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
1.1311 1.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2828.74016362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.59082948
PAW double counting = 4706.02895725 -4644.53330483
entropy T*S EENTRO = 0.02775907
eigenvalues EBANDS = -605.44586748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84135647 eV
energy without entropy = -90.86911554 energy(sigma->0) = -90.85060949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3981648E+00 (-0.5644482E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0409053 magnetization
Broyden mixing:
rms(total) = 0.16729E+00 rms(broyden)= 0.16727E+00
rms(prec ) = 0.23354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.1783 1.0976 1.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2844.53653300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85551598
PAW double counting = 5427.57002327 -5366.08020754
entropy T*S EENTRO = 0.02710121
eigenvalues EBANDS = -590.50952522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44319164 eV
energy without entropy = -90.47029286 energy(sigma->0) = -90.45222538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9476367E-01 (-0.1193411E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0443451 magnetization
Broyden mixing:
rms(total) = 0.45685E-01 rms(broyden)= 0.45660E-01
rms(prec ) = 0.93989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
2.3075 1.1554 1.1554 1.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2860.27482642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84237432
PAW double counting = 5721.48497781 -5660.04785187
entropy T*S EENTRO = 0.02528547
eigenvalues EBANDS = -575.60882093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34842797 eV
energy without entropy = -90.37371344 energy(sigma->0) = -90.35685646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8521041E-02 (-0.4016009E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0364780 magnetization
Broyden mixing:
rms(total) = 0.34645E-01 rms(broyden)= 0.34630E-01
rms(prec ) = 0.66966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
2.2170 1.6055 0.8988 1.0625 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2866.87660079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13276033
PAW double counting = 5756.20362601 -5694.77875271
entropy T*S EENTRO = 0.02584808
eigenvalues EBANDS = -569.27722151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33990693 eV
energy without entropy = -90.36575502 energy(sigma->0) = -90.34852296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2169673E-02 (-0.8876730E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0387399 magnetization
Broyden mixing:
rms(total) = 0.16981E-01 rms(broyden)= 0.16964E-01
rms(prec ) = 0.44082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.5316 2.3090 1.0530 1.0530 0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2869.43389238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16054517
PAW double counting = 5722.09407279 -5660.64335513
entropy T*S EENTRO = 0.02693950
eigenvalues EBANDS = -566.77682021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34207660 eV
energy without entropy = -90.36901611 energy(sigma->0) = -90.35105644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2000650E-02 (-0.4829478E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0379056 magnetization
Broyden mixing:
rms(total) = 0.12543E-01 rms(broyden)= 0.12541E-01
rms(prec ) = 0.27048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
2.9818 2.6092 1.1963 1.1963 0.9837 0.9466 0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2873.41133139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27823206
PAW double counting = 5717.50656025 -5656.04433999
entropy T*S EENTRO = 0.02676199
eigenvalues EBANDS = -562.93039382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34407725 eV
energy without entropy = -90.37083924 energy(sigma->0) = -90.35299792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4807819E-02 (-0.4181395E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0380802 magnetization
Broyden mixing:
rms(total) = 0.94307E-02 rms(broyden)= 0.94232E-02
rms(prec ) = 0.16225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
3.2746 2.6023 2.2394 1.1287 1.1287 0.9164 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2875.29103130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28156666
PAW double counting = 5696.64187970 -5635.16614547
entropy T*S EENTRO = 0.02654583
eigenvalues EBANDS = -561.07213414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34888507 eV
energy without entropy = -90.37543090 energy(sigma->0) = -90.35773368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4927429E-02 (-0.1135569E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0366981 magnetization
Broyden mixing:
rms(total) = 0.51782E-02 rms(broyden)= 0.51770E-02
rms(prec ) = 0.83715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7101
4.3602 2.6075 2.1876 1.1399 1.1399 1.1298 0.9499 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2876.52454671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31557558
PAW double counting = 5705.86888915 -5644.39487442
entropy T*S EENTRO = 0.02660041
eigenvalues EBANDS = -559.87589016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35381250 eV
energy without entropy = -90.38041291 energy(sigma->0) = -90.36267930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1386241E-02 (-0.3518780E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0371481 magnetization
Broyden mixing:
rms(total) = 0.24022E-02 rms(broyden)= 0.23996E-02
rms(prec ) = 0.50281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8131
5.4464 2.6494 2.3979 1.2821 1.2821 1.1247 1.1247 0.9357 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2876.71007910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30833210
PAW double counting = 5698.96888363 -5637.49329798
entropy T*S EENTRO = 0.02664679
eigenvalues EBANDS = -559.68611785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35519874 eV
energy without entropy = -90.38184554 energy(sigma->0) = -90.36408101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1855644E-02 (-0.1719840E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0372795 magnetization
Broyden mixing:
rms(total) = 0.12528E-02 rms(broyden)= 0.12524E-02
rms(prec ) = 0.26947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8872
6.0124 3.0168 2.5336 1.8034 0.9438 0.9438 1.2044 1.2044 1.0918 1.0918
0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2876.78515235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30181311
PAW double counting = 5700.19178377 -5638.71671826
entropy T*S EENTRO = 0.02664405
eigenvalues EBANDS = -559.60585836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35705439 eV
energy without entropy = -90.38369843 energy(sigma->0) = -90.36593574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.9859975E-03 (-0.9506045E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0372249 magnetization
Broyden mixing:
rms(total) = 0.79464E-03 rms(broyden)= 0.79454E-03
rms(prec ) = 0.13681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9755
6.8356 3.3547 2.4390 2.4390 1.3086 1.3086 0.9439 0.9439 1.1279 1.1279
0.9382 0.9382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2876.80882616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29837837
PAW double counting = 5700.94580248 -5639.47110017
entropy T*S EENTRO = 0.02665947
eigenvalues EBANDS = -559.57938803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35804038 eV
energy without entropy = -90.38469985 energy(sigma->0) = -90.36692687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3410600E-03 (-0.3870261E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0372742 magnetization
Broyden mixing:
rms(total) = 0.53181E-03 rms(broyden)= 0.53155E-03
rms(prec ) = 0.79480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9637
7.0586 3.6547 2.4851 2.1994 1.3407 1.3407 0.9437 0.9437 1.3855 1.1346
1.1346 0.9479 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2876.76695523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29502966
PAW double counting = 5700.05350404 -5638.57816554
entropy T*S EENTRO = 0.02665302
eigenvalues EBANDS = -559.61888104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35838144 eV
energy without entropy = -90.38503447 energy(sigma->0) = -90.36726578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1010573E-03 (-0.6872546E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0372778 magnetization
Broyden mixing:
rms(total) = 0.23012E-03 rms(broyden)= 0.22997E-03
rms(prec ) = 0.40498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0427
7.5765 4.3137 2.5809 2.5809 1.7254 1.3561 1.3561 0.9438 0.9438 1.1157
1.1157 0.9164 1.0367 1.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2876.75628766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29534422
PAW double counting = 5700.69745143 -5639.22208184
entropy T*S EENTRO = 0.02664428
eigenvalues EBANDS = -559.62998658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35848250 eV
energy without entropy = -90.38512678 energy(sigma->0) = -90.36736393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.6594614E-04 (-0.1005458E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0372704 magnetization
Broyden mixing:
rms(total) = 0.28905E-03 rms(broyden)= 0.28894E-03
rms(prec ) = 0.38675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0106
7.6601 4.5600 2.7134 2.5021 1.8195 1.1962 1.1962 1.2115 1.2115 1.1507
1.1507 0.9506 0.9506 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2876.75367113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29544259
PAW double counting = 5700.50812501 -5639.03264972
entropy T*S EENTRO = 0.02664662
eigenvalues EBANDS = -559.63287547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35854845 eV
energy without entropy = -90.38519506 energy(sigma->0) = -90.36743065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1209181E-04 (-0.2215352E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0372492 magnetization
Broyden mixing:
rms(total) = 0.11166E-03 rms(broyden)= 0.11155E-03
rms(prec ) = 0.17121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0496
7.7857 4.8265 2.7268 2.7268 2.3451 1.3334 1.3334 0.9443 0.9443 1.2590
1.2590 1.1838 1.1838 1.0498 0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2876.75800193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29575931
PAW double counting = 5700.44844205 -5638.97300812
entropy T*S EENTRO = 0.02665124
eigenvalues EBANDS = -559.62883675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35856054 eV
energy without entropy = -90.38521178 energy(sigma->0) = -90.36744429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1447584E-04 (-0.3649014E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0372365 magnetization
Broyden mixing:
rms(total) = 0.23957E-03 rms(broyden)= 0.23949E-03
rms(prec ) = 0.30134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0020
7.7977 4.9581 3.1088 2.3765 2.3765 1.5742 1.1303 1.1303 1.3150 1.3150
0.9435 0.9435 1.1254 1.1254 0.9595 0.9595 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2876.75986257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29597451
PAW double counting = 5700.40784940 -5638.93248386
entropy T*S EENTRO = 0.02665161
eigenvalues EBANDS = -559.62713776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35857502 eV
energy without entropy = -90.38522663 energy(sigma->0) = -90.36745889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6067989E-06 (-0.6164944E-07)
number of electron 50.0000021 magnetization
augmentation part 2.0372365 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.59528246
-Hartree energ DENC = -2876.76079499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29596533
PAW double counting = 5700.41985903 -5638.94450933
entropy T*S EENTRO = 0.02664985
eigenvalues EBANDS = -559.62617916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35857562 eV
energy without entropy = -90.38522547 energy(sigma->0) = -90.36745890
--------------------------------------------------------------------------------------------------------
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 -79.7112 2 -79.5414 3 -79.6624 4 -79.5471 5 -93.1460
6 -93.0302 7 -92.9119 8 -92.6936 9 -39.7056 10 -39.6490
11 -39.6238 12 -39.6174 13 -39.5394 14 -39.4278 15 -39.6710
16 -39.5186 17 -39.4957 18 -43.7789
E-fermi : -5.7491 XC(G=0): -2.6630 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1822 2.00000
2 -23.9113 2.00000
3 -23.5850 2.00000
4 -23.3109 2.00000
5 -14.0542 2.00000
6 -13.2400 2.00000
7 -12.4387 2.00000
8 -11.4124 2.00000
9 -10.4459 2.00000
10 -9.9206 2.00000
11 -9.4233 2.00000
12 -9.2268 2.00000
13 -8.9672 2.00000
14 -8.7431 2.00000
15 -8.2221 2.00000
16 -8.0653 2.00000
17 -7.8183 2.00000
18 -7.4357 2.00000
19 -7.2145 2.00000
20 -6.9823 2.00000
21 -6.6647 2.00000
22 -6.3869 2.00006
23 -6.2486 2.00234
24 -6.0099 2.06918
25 -5.8882 1.91662
26 -0.0733 0.00000
27 0.1920 0.00000
28 0.5150 0.00000
29 0.6416 0.00000
30 0.7938 0.00000
31 1.1685 0.00000
32 1.4459 0.00000
33 1.4720 0.00000
34 1.6321 0.00000
35 1.6533 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1828 2.00000
2 -23.9118 2.00000
3 -23.5855 2.00000
4 -23.3114 2.00000
5 -14.0544 2.00000
6 -13.2403 2.00000
7 -12.4392 2.00000
8 -11.4129 2.00000
9 -10.4447 2.00000
10 -9.9219 2.00000
11 -9.4253 2.00000
12 -9.2267 2.00000
13 -8.9662 2.00000
14 -8.7440 2.00000
15 -8.2227 2.00000
16 -8.0658 2.00000
17 -7.8188 2.00000
18 -7.4359 2.00000
19 -7.2160 2.00000
20 -6.9841 2.00000
21 -6.6653 2.00000
22 -6.3877 2.00006
23 -6.2498 2.00228
24 -6.0052 2.07004
25 -5.8952 1.93989
26 0.0791 0.00000
27 0.2364 0.00000
28 0.4861 0.00000
29 0.5993 0.00000
30 0.7615 0.00000
31 0.9575 0.00000
32 1.3026 0.00000
33 1.4346 0.00000
34 1.6552 0.00000
35 1.7159 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1828 2.00000
2 -23.9117 2.00000
3 -23.5855 2.00000
4 -23.3114 2.00000
5 -14.0540 2.00000
6 -13.2402 2.00000
7 -12.4404 2.00000
8 -11.4134 2.00000
9 -10.4424 2.00000
10 -9.9215 2.00000
11 -9.4260 2.00000
12 -9.2307 2.00000
13 -8.9658 2.00000
14 -8.7408 2.00000
15 -8.2233 2.00000
16 -8.0672 2.00000
17 -7.8204 2.00000
18 -7.4354 2.00000
19 -7.2140 2.00000
20 -6.9864 2.00000
21 -6.6639 2.00000
22 -6.3879 2.00006
23 -6.2468 2.00244
24 -6.0096 2.06925
25 -5.8881 1.91629
26 -0.0276 0.00000
27 0.2302 0.00000
28 0.4764 0.00000
29 0.6456 0.00000
30 0.9210 0.00000
31 1.0300 0.00000
32 1.1362 0.00000
33 1.5597 0.00000
34 1.6414 0.00000
35 1.6949 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1829 2.00000
2 -23.9117 2.00000
3 -23.5855 2.00000
4 -23.3113 2.00000
5 -14.0544 2.00000
6 -13.2400 2.00000
7 -12.4393 2.00000
8 -11.4131 2.00000
9 -10.4458 2.00000
10 -9.9211 2.00000
11 -9.4242 2.00000
12 -9.2278 2.00000
13 -8.9661 2.00000
14 -8.7450 2.00000
15 -8.2202 2.00000
16 -8.0682 2.00000
17 -7.8188 2.00000
18 -7.4358 2.00000
19 -7.2169 2.00000
20 -6.9826 2.00000
21 -6.6640 2.00000
22 -6.3875 2.00006
23 -6.2496 2.00229
24 -6.0112 2.06891
25 -5.8892 1.92014
26 -0.0137 0.00000
27 0.2109 0.00000
28 0.5114 0.00000
29 0.6784 0.00000
30 0.7276 0.00000
31 1.1220 0.00000
32 1.2701 0.00000
33 1.5139 0.00000
34 1.5374 0.00000
35 1.6998 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1827 2.00000
2 -23.9117 2.00000
3 -23.5855 2.00000
4 -23.3114 2.00000
5 -14.0540 2.00000
6 -13.2401 2.00000
7 -12.4404 2.00000
8 -11.4135 2.00000
9 -10.4409 2.00000
10 -9.9224 2.00000
11 -9.4275 2.00000
12 -9.2301 2.00000
13 -8.9642 2.00000
14 -8.7411 2.00000
15 -8.2234 2.00000
16 -8.0674 2.00000
17 -7.8204 2.00000
18 -7.4350 2.00000
19 -7.2146 2.00000
20 -6.9874 2.00000
21 -6.6637 2.00000
22 -6.3878 2.00006
23 -6.2469 2.00243
24 -6.0043 2.07016
25 -5.8942 1.93698
26 0.1022 0.00000
27 0.2684 0.00000
28 0.5178 0.00000
29 0.5925 0.00000
30 0.8108 0.00000
31 1.0068 0.00000
32 1.2052 0.00000
33 1.3514 0.00000
34 1.4592 0.00000
35 1.6729 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1827 2.00000
2 -23.9116 2.00000
3 -23.5856 2.00000
4 -23.3115 2.00000
5 -14.0540 2.00000
6 -13.2400 2.00000
7 -12.4406 2.00000
8 -11.4134 2.00000
9 -10.4419 2.00000
10 -9.9216 2.00000
11 -9.4264 2.00000
12 -9.2311 2.00000
13 -8.9640 2.00000
14 -8.7421 2.00000
15 -8.2207 2.00000
16 -8.0697 2.00000
17 -7.8203 2.00000
18 -7.4350 2.00000
19 -7.2156 2.00000
20 -6.9859 2.00000
21 -6.6626 2.00000
22 -6.3879 2.00006
23 -6.2470 2.00243
24 -6.0102 2.06913
25 -5.8883 1.91672
26 -0.0070 0.00000
27 0.2533 0.00000
28 0.5112 0.00000
29 0.6628 0.00000
30 0.8663 0.00000
31 1.0557 0.00000
32 1.2674 0.00000
33 1.3647 0.00000
34 1.5428 0.00000
35 1.6213 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1827 2.00000
2 -23.9118 2.00000
3 -23.5855 2.00000
4 -23.3114 2.00000
5 -14.0545 2.00000
6 -13.2401 2.00000
7 -12.4395 2.00000
8 -11.4130 2.00000
9 -10.4444 2.00000
10 -9.9220 2.00000
11 -9.4256 2.00000
12 -9.2271 2.00000
13 -8.9647 2.00000
14 -8.7451 2.00000
15 -8.2202 2.00000
16 -8.0683 2.00000
17 -7.8186 2.00000
18 -7.4353 2.00000
19 -7.2176 2.00000
20 -6.9837 2.00000
21 -6.6642 2.00000
22 -6.3877 2.00006
23 -6.2498 2.00228
24 -6.0055 2.06999
25 -5.8955 1.94109
26 0.0878 0.00000
27 0.2590 0.00000
28 0.5387 0.00000
29 0.6497 0.00000
30 0.7931 0.00000
31 1.0018 0.00000
32 1.2435 0.00000
33 1.3999 0.00000
34 1.4950 0.00000
35 1.6410 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1824 2.00000
2 -23.9113 2.00000
3 -23.5851 2.00000
4 -23.3110 2.00000
5 -14.0539 2.00000
6 -13.2397 2.00000
7 -12.4404 2.00000
8 -11.4131 2.00000
9 -10.4402 2.00000
10 -9.9222 2.00000
11 -9.4275 2.00000
12 -9.2302 2.00000
13 -8.9623 2.00000
14 -8.7419 2.00000
15 -8.2203 2.00000
16 -8.0694 2.00000
17 -7.8199 2.00000
18 -7.4337 2.00000
19 -7.2157 2.00000
20 -6.9864 2.00000
21 -6.6621 2.00000
22 -6.3875 2.00006
23 -6.2466 2.00245
24 -6.0041 2.07019
25 -5.8939 1.93600
26 0.1056 0.00000
27 0.2839 0.00000
28 0.5354 0.00000
29 0.6013 0.00000
30 0.9009 0.00000
31 1.0943 0.00000
32 1.2387 0.00000
33 1.3485 0.00000
34 1.3834 0.00000
35 1.6972 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
13.685 -16.768 -0.034 -0.015 0.006 0.043 0.019 -0.008
-16.768 20.576 0.044 0.019 -0.008 -0.055 -0.024 0.010
-0.034 0.044 -10.255 0.025 -0.048 12.668 -0.034 0.064
-0.015 0.019 0.025 -10.263 0.067 -0.034 12.679 -0.090
0.006 -0.008 -0.048 0.067 -10.337 0.064 -0.090 12.777
0.043 -0.055 12.668 -0.034 0.064 -15.568 0.046 -0.087
0.019 -0.024 -0.034 12.679 -0.090 0.046 -15.583 0.121
-0.008 0.010 0.064 -0.090 12.777 -0.087 0.121 -15.715
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.119 0.052 -0.023 0.048 0.021 -0.009
0.581 0.140 0.111 0.049 -0.020 0.021 0.010 -0.004
0.119 0.111 2.285 -0.052 0.097 0.287 -0.035 0.066
0.052 0.049 -0.052 2.308 -0.137 -0.035 0.299 -0.092
-0.023 -0.020 0.097 -0.137 2.449 0.066 -0.092 0.398
0.048 0.021 0.287 -0.035 0.066 0.041 -0.010 0.019
0.021 0.010 -0.035 0.299 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.066 -0.092 0.398 0.019 -0.026 0.073
------------------------ 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 -86.93731 980.49264 10.03790 3.69876 -152.26057 -638.47014
Hartree 675.06355 1403.46011 798.23057 4.98072 -77.85074 -466.97058
E(xc) -204.13652 -203.36788 -204.26961 -0.05380 -0.24126 -0.31904
Local -1172.03217 -2934.12578 -1400.27062 -15.75316 217.92029 1096.07109
n-local 16.31358 16.99992 16.45587 -0.56803 -0.21591 0.64617
augment 7.55243 6.24582 7.88594 0.56268 0.65403 0.16801
Kinetic 753.21223 719.15028 761.22534 6.85772 11.99170 8.47759
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4311537 -3.6118356 -3.1715526 -0.2751129 -0.0024683 -0.3968876
in kB -5.4973167 -5.7868011 -5.0813897 -0.4407796 -0.0039546 -0.6358843
external PRESSURE = -5.4551692 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
-----------------------------------------------------------------------------------------------
-.439E+02 0.168E+03 0.547E+02 0.465E+02 -.182E+03 -.609E+02 -.254E+01 0.140E+02 0.617E+01 0.363E-04 -.228E-03 0.458E-04
-.160E+02 -.424E+02 0.132E+03 -.134E+01 0.397E+02 -.141E+03 0.175E+02 0.305E+01 0.929E+01 0.453E-04 0.167E-03 -.730E-04
0.465E+02 0.839E+02 -.167E+03 -.394E+02 -.920E+02 0.184E+03 -.699E+01 0.770E+01 -.173E+02 -.239E-04 -.262E-03 0.393E-03
-.156E+01 -.148E+03 0.636E+01 0.372E+02 0.140E+03 -.147E+02 -.360E+02 0.830E+01 0.809E+01 0.435E-03 0.203E-03 -.352E-04
0.101E+03 0.145E+03 0.182E+00 -.104E+03 -.148E+03 -.111E+01 0.242E+01 0.250E+01 0.990E+00 -.591E-03 0.142E-03 0.740E-03
-.160E+03 0.638E+02 0.352E+02 0.164E+03 -.639E+02 -.357E+02 -.407E+01 0.238E+00 0.513E+00 0.407E-03 0.438E-03 -.324E-03
0.100E+03 -.602E+02 -.137E+03 -.102E+03 0.624E+02 0.139E+03 0.181E+01 -.183E+01 -.223E+01 0.253E-03 -.407E-03 -.187E-03
-.526E+02 -.142E+03 0.497E+02 0.533E+02 0.145E+03 -.502E+02 -.545E+00 -.349E+01 0.725E+00 -.970E-04 -.101E-03 0.210E-04
0.542E+01 0.453E+02 -.209E+02 -.518E+01 -.480E+02 0.224E+02 -.242E+00 0.283E+01 -.142E+01 -.423E-04 -.330E-04 0.138E-04
0.446E+02 0.154E+02 0.274E+02 -.470E+02 -.153E+02 -.293E+02 0.246E+01 -.108E+00 0.194E+01 -.509E-04 -.332E-04 0.200E-04
-.305E+02 0.269E+02 0.368E+02 0.319E+02 -.287E+02 -.394E+02 -.132E+01 0.158E+01 0.249E+01 0.411E-04 -.325E-04 -.133E-04
-.457E+02 0.929E+00 -.265E+02 0.478E+02 -.399E+00 0.289E+02 -.214E+01 -.562E+00 -.224E+01 0.430E-04 -.116E-04 -.120E-04
0.497E+02 -.902E+01 -.130E+02 -.528E+02 0.922E+01 0.130E+02 0.310E+01 -.282E+00 0.209E-01 -.798E-05 -.180E-04 0.406E-06
-.695E+01 -.167E+02 -.474E+02 0.824E+01 0.175E+02 0.503E+02 -.130E+01 -.818E+00 -.284E+01 0.161E-05 -.137E-04 -.656E-05
0.246E+02 -.302E+02 0.220E+02 -.273E+02 0.316E+02 -.227E+02 0.272E+01 -.132E+01 0.757E+00 0.209E-04 0.295E-04 0.217E-04
-.295E+02 -.184E+02 0.301E+02 0.314E+02 0.189E+02 -.322E+02 -.208E+01 -.530E+00 0.212E+01 -.206E-04 0.317E-04 0.125E-04
-.251E+02 -.284E+02 -.228E+02 0.259E+02 0.293E+02 0.251E+02 -.104E+01 -.113E+01 -.255E+01 -.339E-04 0.334E-04 -.250E-04
0.626E+02 -.782E+02 0.321E+02 -.669E+02 0.832E+02 -.348E+02 0.471E+01 -.556E+01 0.291E+01 0.147E-03 -.920E-04 0.652E-04
-----------------------------------------------------------------------------------------------
0.236E+02 -.246E+02 -.740E+01 -.142E-13 0.995E-13 0.284E-13 -.236E+02 0.246E+02 0.741E+01 0.563E-03 -.188E-03 0.656E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60322 2.55723 4.92293 0.090070 -0.029307 -0.014708
5.24617 4.90443 3.77070 0.126117 0.290752 -0.041519
3.11175 3.50778 6.98573 0.054731 -0.397923 -0.232265
3.25917 6.04285 6.08496 -0.441386 0.522105 -0.249041
3.25627 2.34378 5.82608 -0.083337 0.108027 0.063637
5.81816 3.47486 4.32296 0.009374 0.103120 0.022671
2.64073 5.04847 7.26418 -0.041938 0.368113 0.055785
5.54084 6.53522 3.68075 0.144054 -0.087426 0.206928
3.36538 1.01736 6.49515 -0.003237 0.091744 0.025516
2.07924 2.39593 4.91057 -0.011786 -0.001793 0.036548
6.42034 2.74303 3.18877 0.032635 -0.140864 -0.106635
6.82834 3.73928 5.38346 0.022161 -0.033119 0.104085
1.15482 5.18381 7.24898 -0.021760 -0.078342 0.033651
3.22786 5.42015 8.57099 -0.010801 -0.017394 0.116220
4.24763 7.17845 3.32242 0.032147 0.090592 -0.016462
6.57394 6.79703 2.61717 -0.176104 -0.038536 0.079266
6.08166 7.10483 4.97760 -0.174254 -0.209636 -0.288273
2.64536 6.73069 5.73719 0.453314 -0.540113 0.204595
-----------------------------------------------------------------------------------
total drift: -0.006625 0.002984 0.010424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3585756219 eV
energy without entropy= -90.3852254684 energy(sigma->0) = -90.36745890
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.004 4.221
2 1.236 2.968 0.005 4.209
3 1.237 2.973 0.005 4.215
4 1.245 2.938 0.010 4.193
5 0.670 0.954 0.306 1.930
6 0.671 0.965 0.314 1.950
7 0.675 0.966 0.302 1.943
8 0.685 0.962 0.195 1.843
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.154 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.149 0.001 0.000 0.150
17 0.147 0.001 0.000 0.148
18 0.150 0.005 0.000 0.155
--------------------------------------------------
tot 9.16 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.800
User time (sec): 159.917
System time (sec): 0.884
Elapsed time (sec): 160.966
Maximum memory used (kb): 887268.
Average memory used (kb): N/A
Minor page faults: 171924
Major page faults: 0
Voluntary context switches: 2864