iterations/neb0_image03_iter72_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 2024.09.29 23:50:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.233 0.481- 5 1.64 6 1.65
2 0.529 0.477 0.387- 6 1.63 8 1.65
3 0.327 0.369 0.668- 7 1.64 5 1.64
4 0.316 0.618 0.584- 18 0.96 7 1.66
5 0.330 0.237 0.571- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.590 0.333 0.434- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.272 0.518 0.709- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.529 0.642 0.388- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.328 0.118 0.659- 5 1.49
10 0.214 0.240 0.479- 5 1.49
11 0.658 0.269 0.318- 6 1.49
12 0.682 0.353 0.549- 6 1.49
13 0.124 0.514 0.721- 7 1.49
14 0.337 0.560 0.836- 7 1.49
15 0.392 0.696 0.369- 8 1.49
16 0.612 0.689 0.273- 8 1.49
17 0.594 0.693 0.513- 8 1.50
18 0.307 0.714 0.590- 4 0.96
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)
0.468074360 0.232954790 0.481303210
0.529227400 0.476800380 0.387492100
0.327209020 0.369152550 0.668188120
0.316328670 0.618424470 0.584345360
0.330404500 0.237422590 0.570745410
0.590145190 0.332634470 0.433752870
0.272168620 0.517829490 0.709110570
0.529216100 0.641798540 0.388304020
0.327959640 0.118184810 0.659433920
0.213583780 0.239842810 0.478877750
0.657656130 0.268549030 0.317970150
0.682351890 0.352853730 0.548672810
0.123736940 0.513967610 0.721192490
0.337361640 0.560199790 0.836274120
0.392262870 0.696383610 0.368826630
0.611536390 0.688926750 0.272892000
0.593569690 0.692916070 0.513453210
0.307293290 0.713676470 0.590223270
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)
0.46807436 0.23295479 0.48130321
0.52922740 0.47680038 0.38749210
0.32720902 0.36915255 0.66818812
0.31632867 0.61842447 0.58434536
0.33040450 0.23742259 0.57074541
0.59014519 0.33263447 0.43375287
0.27216862 0.51782949 0.70911057
0.52921610 0.64179854 0.38830402
0.32795964 0.11818481 0.65943392
0.21358378 0.23984281 0.47887775
0.65765613 0.26854903 0.31797015
0.68235189 0.35285373 0.54867281
0.12373694 0.51396761 0.72119249
0.33736164 0.56019979 0.83627412
0.39226287 0.69638361 0.36882663
0.61153639 0.68892675 0.27289200
0.59356969 0.69291607 0.51345321
0.30729329 0.71367647 0.59022327
position of ions in cartesian coordinates (Angst):
4.68074360 2.32954790 4.81303210
5.29227400 4.76800380 3.87492100
3.27209020 3.69152550 6.68188120
3.16328670 6.18424470 5.84345360
3.30404500 2.37422590 5.70745410
5.90145190 3.32634470 4.33752870
2.72168620 5.17829490 7.09110570
5.29216100 6.41798540 3.88304020
3.27959640 1.18184810 6.59433920
2.13583780 2.39842810 4.78877750
6.57656130 2.68549030 3.17970150
6.82351890 3.52853730 5.48672810
1.23736940 5.13967610 7.21192490
3.37361640 5.60199790 8.36274120
3.92262870 6.96383610 3.68826630
6.11536390 6.88926750 2.72892000
5.93569690 6.92916070 5.13453210
3.07293290 7.13676470 5.90223270
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4072 (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) : 0.3678622E+03 (-0.1432387E+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 = 979.24065721
-Hartree energ DENC = -2772.33663380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04211162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00763096
eigenvalues EBANDS = -271.80113506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.86218699 eV
energy without entropy = 367.86981796 energy(sigma->0) = 367.86473065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3648126E+03 (-0.3521703E+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 = 979.24065721
-Hartree energ DENC = -2772.33663380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04211162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144959
eigenvalues EBANDS = -636.62276957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.04963303 eV
energy without entropy = 3.04818345 energy(sigma->0) = 3.04914984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9863587E+02 (-0.9831703E+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 = 979.24065721
-Hartree energ DENC = -2772.33663380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04211162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02400408
eigenvalues EBANDS = -735.28119096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58623386 eV
energy without entropy = -95.61023794 energy(sigma->0) = -95.59423522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4545919E+01 (-0.4536464E+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 = 979.24065721
-Hartree energ DENC = -2772.33663380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04211162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03224893
eigenvalues EBANDS = -739.83535512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13215317 eV
energy without entropy = -100.16440210 energy(sigma->0) = -100.14290281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8829550E-01 (-0.8825947E-01)
number of electron 50.0000046 magnetization
augmentation part 2.6770664 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22242E+01
rms(prec ) = 0.27363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2772.33663380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04211162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03171067
eigenvalues EBANDS = -739.92311236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22044866 eV
energy without entropy = -100.25215934 energy(sigma->0) = -100.23101889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8614006E+01 (-0.3072254E+01)
number of electron 50.0000041 magnetization
augmentation part 2.1198880 magnetization
Broyden mixing:
rms(total) = 0.11644E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.13012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2875.60460966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74663128
PAW double counting = 3106.72488397 -3045.14619014
entropy T*S EENTRO = 0.02682751
eigenvalues EBANDS = -633.22979384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60644247 eV
energy without entropy = -91.63326998 energy(sigma->0) = -91.61538497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8468447E+00 (-0.1854919E+00)
number of electron 50.0000040 magnetization
augmentation part 2.0299358 magnetization
Broyden mixing:
rms(total) = 0.48214E+00 rms(broyden)= 0.48207E+00
rms(prec ) = 0.59186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
1.1474 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2902.87935149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87378799
PAW double counting = 4739.83077354 -4678.37946441
entropy T*S EENTRO = 0.02598367
eigenvalues EBANDS = -607.10713543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75959772 eV
energy without entropy = -90.78558139 energy(sigma->0) = -90.76825895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4028204E+00 (-0.5629792E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0529730 magnetization
Broyden mixing:
rms(total) = 0.16658E+00 rms(broyden)= 0.16657E+00
rms(prec ) = 0.23236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.1957 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2918.24306327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11103999
PAW double counting = 5450.40927180 -5388.96229714
entropy T*S EENTRO = 0.02547274
eigenvalues EBANDS = -592.57300988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35677737 eV
energy without entropy = -90.38225011 energy(sigma->0) = -90.36526828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9614853E-01 (-0.1413986E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0566989 magnetization
Broyden mixing:
rms(total) = 0.43972E-01 rms(broyden)= 0.43948E-01
rms(prec ) = 0.91345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
2.3366 1.1203 1.1203 1.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2934.61694303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13918524
PAW double counting = 5752.25319418 -5690.86086778
entropy T*S EENTRO = 0.02477948
eigenvalues EBANDS = -577.07578534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26062884 eV
energy without entropy = -90.28540832 energy(sigma->0) = -90.26888867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.7970558E-02 (-0.4765727E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0460409 magnetization
Broyden mixing:
rms(total) = 0.33405E-01 rms(broyden)= 0.33389E-01
rms(prec ) = 0.59372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
2.2173 2.2173 0.9021 1.1190 1.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2943.32852718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49655594
PAW double counting = 5783.51179496 -5722.13321788
entropy T*S EENTRO = 0.02389867
eigenvalues EBANDS = -568.69897119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25265828 eV
energy without entropy = -90.27655695 energy(sigma->0) = -90.26062450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3316732E-02 (-0.6766123E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0487946 magnetization
Broyden mixing:
rms(total) = 0.12409E-01 rms(broyden)= 0.12407E-01
rms(prec ) = 0.34275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
2.7042 2.1787 1.0436 1.0673 1.1709 1.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2945.01506782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46937604
PAW double counting = 5734.35973303 -5672.94688617
entropy T*S EENTRO = 0.02472141
eigenvalues EBANDS = -567.02365991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25597501 eV
energy without entropy = -90.28069642 energy(sigma->0) = -90.26421548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3110011E-02 (-0.6415799E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0517218 magnetization
Broyden mixing:
rms(total) = 0.13178E-01 rms(broyden)= 0.13171E-01
rms(prec ) = 0.24355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
2.7680 2.6160 0.9477 1.1619 1.1619 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2947.96969749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54886611
PAW double counting = 5729.73733213 -5668.31074330
entropy T*S EENTRO = 0.02495497
eigenvalues EBANDS = -564.16560585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25908502 eV
energy without entropy = -90.28403999 energy(sigma->0) = -90.26740335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3640908E-02 (-0.2281159E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0496756 magnetization
Broyden mixing:
rms(total) = 0.85963E-02 rms(broyden)= 0.85931E-02
rms(prec ) = 0.15843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6725
3.5773 2.5598 2.0791 0.9142 1.0785 1.0785 1.0462 1.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2949.08460561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54350982
PAW double counting = 5715.72382621 -5654.29450571
entropy T*S EENTRO = 0.02409821
eigenvalues EBANDS = -563.05085725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26272593 eV
energy without entropy = -90.28682414 energy(sigma->0) = -90.27075867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3220186E-02 (-0.1198165E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0492164 magnetization
Broyden mixing:
rms(total) = 0.68788E-02 rms(broyden)= 0.68775E-02
rms(prec ) = 0.10463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
4.4830 2.5822 2.2436 1.1549 1.1549 1.0295 0.9332 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2950.45873183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57688521
PAW double counting = 5724.80125936 -5663.37044882
entropy T*S EENTRO = 0.02388157
eigenvalues EBANDS = -561.71460001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26594612 eV
energy without entropy = -90.28982769 energy(sigma->0) = -90.27390664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2145292E-02 (-0.4171623E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0491600 magnetization
Broyden mixing:
rms(total) = 0.33383E-02 rms(broyden)= 0.33369E-02
rms(prec ) = 0.57660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
5.1490 2.6199 2.2625 1.4212 1.1797 1.1797 0.9357 1.0353 1.0260 1.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2950.82588513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58127219
PAW double counting = 5724.38893218 -5662.95963109
entropy T*S EENTRO = 0.02403444
eigenvalues EBANDS = -561.35262242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26809141 eV
energy without entropy = -90.29212586 energy(sigma->0) = -90.27610289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2088259E-02 (-0.6092590E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0506201 magnetization
Broyden mixing:
rms(total) = 0.34927E-02 rms(broyden)= 0.34900E-02
rms(prec ) = 0.48192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
5.9334 2.9020 2.5809 1.6870 1.0053 1.0053 1.1490 1.1490 1.1626 0.9900
0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2950.78984028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56726775
PAW double counting = 5722.74048734 -5661.30839485
entropy T*S EENTRO = 0.02424357
eigenvalues EBANDS = -561.37975160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27017967 eV
energy without entropy = -90.29442324 energy(sigma->0) = -90.27826086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.6835266E-03 (-0.1092087E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0500980 magnetization
Broyden mixing:
rms(total) = 0.24148E-02 rms(broyden)= 0.24145E-02
rms(prec ) = 0.30896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8482
6.1898 2.8347 2.5381 1.9015 1.0615 1.0615 1.2897 1.2897 1.1272 1.1272
0.8786 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2950.93581413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57257205
PAW double counting = 5725.68552998 -5664.25535107
entropy T*S EENTRO = 0.02414545
eigenvalues EBANDS = -561.23775388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27086320 eV
energy without entropy = -90.29500865 energy(sigma->0) = -90.27891168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3767461E-03 (-0.1336607E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0498266 magnetization
Broyden mixing:
rms(total) = 0.94129E-03 rms(broyden)= 0.93935E-03
rms(prec ) = 0.13187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
6.8914 3.6387 2.5461 2.1986 1.0746 1.0746 1.1682 1.1682 1.1880 0.9225
0.9225 0.9663 0.9663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2950.88555050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56908306
PAW double counting = 5725.74667246 -5664.31627109
entropy T*S EENTRO = 0.02402233
eigenvalues EBANDS = -561.28500460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27123994 eV
energy without entropy = -90.29526227 energy(sigma->0) = -90.27924738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1014669E-03 (-0.1050164E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0498592 magnetization
Broyden mixing:
rms(total) = 0.73721E-03 rms(broyden)= 0.73704E-03
rms(prec ) = 0.98522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9204
7.2494 3.7731 2.5079 2.3675 1.5364 1.1717 1.1717 1.0326 1.0326 1.1169
1.1169 0.9786 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2950.86493518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56765984
PAW double counting = 5725.71159429 -5664.28101753
entropy T*S EENTRO = 0.02404060
eigenvalues EBANDS = -561.30449184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27134141 eV
energy without entropy = -90.29538201 energy(sigma->0) = -90.27935494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.8334406E-04 (-0.2139563E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0499315 magnetization
Broyden mixing:
rms(total) = 0.53753E-03 rms(broyden)= 0.53701E-03
rms(prec ) = 0.70330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.4771 4.0808 2.5332 2.5332 1.6551 1.0419 1.0419 1.0120 1.0120 1.3028
1.1846 1.1846 0.9715 0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2950.84925170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56711423
PAW double counting = 5725.61653830 -5664.18571427
entropy T*S EENTRO = 0.02407859
eigenvalues EBANDS = -561.31999830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27142475 eV
energy without entropy = -90.29550335 energy(sigma->0) = -90.27945095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.4625899E-04 (-0.5470009E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0498634 magnetization
Broyden mixing:
rms(total) = 0.24668E-03 rms(broyden)= 0.24655E-03
rms(prec ) = 0.32240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9680
7.7678 4.4163 2.7295 2.7295 2.0794 1.5947 1.0444 1.0444 1.0300 1.0300
1.1434 1.1434 0.9661 0.9661 0.9456 0.8580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2950.85704605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56787029
PAW double counting = 5725.66796330 -5664.23744499
entropy T*S EENTRO = 0.02406730
eigenvalues EBANDS = -561.31268926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27147101 eV
energy without entropy = -90.29553831 energy(sigma->0) = -90.27949344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1870065E-04 (-0.4992572E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0498624 magnetization
Broyden mixing:
rms(total) = 0.18798E-03 rms(broyden)= 0.18776E-03
rms(prec ) = 0.23852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9292
7.8230 4.7319 2.8757 2.5649 2.0786 1.6183 1.0192 1.0192 1.0303 1.0303
1.1526 1.1526 0.9952 0.9952 0.9266 0.8917 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2950.85664610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56785610
PAW double counting = 5725.34025904 -5663.90970734
entropy T*S EENTRO = 0.02406624
eigenvalues EBANDS = -561.31312606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27148971 eV
energy without entropy = -90.29555595 energy(sigma->0) = -90.27951179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2677998E-05 (-0.7418497E-07)
number of electron 50.0000040 magnetization
augmentation part 2.0498624 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.24065721
-Hartree energ DENC = -2950.85317858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56766707
PAW double counting = 5725.32074929 -5663.89013883
entropy T*S EENTRO = 0.02406467
eigenvalues EBANDS = -561.31646441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27149239 eV
energy without entropy = -90.29555706 energy(sigma->0) = -90.27951395
--------------------------------------------------------------------------------------------------------
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 -79.6474 2 -79.5402 3 -79.7173 4 -79.7016 5 -93.1311
6 -93.0322 7 -93.0635 8 -92.5278 9 -39.7045 10 -39.6790
11 -39.6375 12 -39.6031 13 -39.5506 14 -39.5986 15 -39.4810
16 -39.2753 17 -39.5019 18 -44.2356
E-fermi : -5.6904 XC(G=0): -2.6349 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3100 2.00000
2 -24.0016 2.00000
3 -23.6352 2.00000
4 -23.3045 2.00000
5 -14.0828 2.00000
6 -13.4194 2.00000
7 -12.5510 2.00000
8 -11.5061 2.00000
9 -10.4239 2.00000
10 -10.0162 2.00000
11 -9.4325 2.00000
12 -9.3092 2.00000
13 -8.8762 2.00000
14 -8.6914 2.00000
15 -8.4099 2.00000
16 -8.1860 2.00000
17 -7.8242 2.00000
18 -7.3246 2.00000
19 -7.1967 2.00000
20 -7.0420 2.00000
21 -6.8333 2.00000
22 -6.2596 2.00043
23 -6.1590 2.00453
24 -6.0114 2.04567
25 -5.8379 1.94460
26 -0.0013 0.00000
27 0.2039 0.00000
28 0.4405 0.00000
29 0.6457 0.00000
30 0.8821 0.00000
31 1.2730 0.00000
32 1.3565 0.00000
33 1.4608 0.00000
34 1.5909 0.00000
35 1.7248 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3105 2.00000
2 -24.0021 2.00000
3 -23.6357 2.00000
4 -23.3051 2.00000
5 -14.0831 2.00000
6 -13.4197 2.00000
7 -12.5514 2.00000
8 -11.5067 2.00000
9 -10.4228 2.00000
10 -10.0172 2.00000
11 -9.4343 2.00000
12 -9.3098 2.00000
13 -8.8757 2.00000
14 -8.6913 2.00000
15 -8.4102 2.00000
16 -8.1867 2.00000
17 -7.8250 2.00000
18 -7.3254 2.00000
19 -7.1979 2.00000
20 -7.0444 2.00000
21 -6.8344 2.00000
22 -6.2599 2.00043
23 -6.1583 2.00460
24 -6.0091 2.04671
25 -5.8432 1.96047
26 0.1225 0.00000
27 0.2725 0.00000
28 0.4271 0.00000
29 0.6465 0.00000
30 0.7992 0.00000
31 0.9842 0.00000
32 1.3358 0.00000
33 1.4275 0.00000
34 1.6176 0.00000
35 1.8363 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3105 2.00000
2 -24.0020 2.00000
3 -23.6357 2.00000
4 -23.3051 2.00000
5 -14.0822 2.00000
6 -13.4196 2.00000
7 -12.5538 2.00000
8 -11.5068 2.00000
9 -10.4194 2.00000
10 -10.0165 2.00000
11 -9.4323 2.00000
12 -9.3169 2.00000
13 -8.8754 2.00000
14 -8.6924 2.00000
15 -8.4111 2.00000
16 -8.1877 2.00000
17 -7.8257 2.00000
18 -7.3231 2.00000
19 -7.1936 2.00000
20 -7.0422 2.00000
21 -6.8323 2.00000
22 -6.2588 2.00044
23 -6.1634 2.00414
24 -6.0117 2.04553
25 -5.8347 1.93434
26 0.0013 0.00000
27 0.2405 0.00000
28 0.4198 0.00000
29 0.6297 0.00000
30 0.9796 0.00000
31 1.0314 0.00000
32 1.1863 0.00000
33 1.5544 0.00000
34 1.6295 0.00000
35 1.6812 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3106 2.00000
2 -24.0020 2.00000
3 -23.6358 2.00000
4 -23.3050 2.00000
5 -14.0831 2.00000
6 -13.4195 2.00000
7 -12.5514 2.00000
8 -11.5067 2.00000
9 -10.4236 2.00000
10 -10.0170 2.00000
11 -9.4335 2.00000
12 -9.3092 2.00000
13 -8.8764 2.00000
14 -8.6920 2.00000
15 -8.4098 2.00000
16 -8.1865 2.00000
17 -7.8264 2.00000
18 -7.3254 2.00000
19 -7.1975 2.00000
20 -7.0429 2.00000
21 -6.8329 2.00000
22 -6.2606 2.00042
23 -6.1596 2.00448
24 -6.0117 2.04554
25 -5.8398 1.95039
26 0.0932 0.00000
27 0.2429 0.00000
28 0.4608 0.00000
29 0.6143 0.00000
30 0.7627 0.00000
31 1.1732 0.00000
32 1.3338 0.00000
33 1.4804 0.00000
34 1.6032 0.00000
35 1.6597 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3105 2.00000
2 -24.0021 2.00000
3 -23.6356 2.00000
4 -23.3050 2.00000
5 -14.0822 2.00000
6 -13.4196 2.00000
7 -12.5538 2.00000
8 -11.5068 2.00000
9 -10.4180 2.00000
10 -10.0169 2.00000
11 -9.4338 2.00000
12 -9.3170 2.00000
13 -8.8744 2.00000
14 -8.6918 2.00000
15 -8.4108 2.00000
16 -8.1879 2.00000
17 -7.8258 2.00000
18 -7.3228 2.00000
19 -7.1938 2.00000
20 -7.0438 2.00000
21 -6.8328 2.00000
22 -6.2585 2.00044
23 -6.1622 2.00425
24 -6.0087 2.04689
25 -5.8394 1.94915
26 0.0729 0.00000
27 0.3349 0.00000
28 0.4819 0.00000
29 0.5653 0.00000
30 0.8263 0.00000
31 1.1343 0.00000
32 1.1858 0.00000
33 1.3715 0.00000
34 1.4727 0.00000
35 1.6276 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3105 2.00000
2 -24.0020 2.00000
3 -23.6358 2.00000
4 -23.3051 2.00000
5 -14.0822 2.00000
6 -13.4195 2.00000
7 -12.5539 2.00000
8 -11.5068 2.00000
9 -10.4188 2.00000
10 -10.0168 2.00000
11 -9.4329 2.00000
12 -9.3165 2.00000
13 -8.8750 2.00000
14 -8.6926 2.00000
15 -8.4103 2.00000
16 -8.1876 2.00000
17 -7.8268 2.00000
18 -7.3232 2.00000
19 -7.1934 2.00000
20 -7.0424 2.00000
21 -6.8313 2.00000
22 -6.2593 2.00043
23 -6.1637 2.00412
24 -6.0112 2.04575
25 -5.8357 1.93758
26 0.0606 0.00000
27 0.2848 0.00000
28 0.4041 0.00000
29 0.6633 0.00000
30 0.8794 0.00000
31 1.0588 0.00000
32 1.2801 0.00000
33 1.4309 0.00000
34 1.5303 0.00000
35 1.6474 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3105 2.00000
2 -24.0020 2.00000
3 -23.6356 2.00000
4 -23.3051 2.00000
5 -14.0831 2.00000
6 -13.4196 2.00000
7 -12.5514 2.00000
8 -11.5068 2.00000
9 -10.4222 2.00000
10 -10.0173 2.00000
11 -9.4348 2.00000
12 -9.3094 2.00000
13 -8.8753 2.00000
14 -8.6914 2.00000
15 -8.4097 2.00000
16 -8.1867 2.00000
17 -7.8265 2.00000
18 -7.3254 2.00000
19 -7.1977 2.00000
20 -7.0444 2.00000
21 -6.8335 2.00000
22 -6.2601 2.00042
23 -6.1582 2.00461
24 -6.0085 2.04700
25 -5.8444 1.96392
26 0.1627 0.00000
27 0.2803 0.00000
28 0.5275 0.00000
29 0.6589 0.00000
30 0.8492 0.00000
31 0.9789 0.00000
32 1.2146 0.00000
33 1.3525 0.00000
34 1.5494 0.00000
35 1.7950 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3100 2.00000
2 -24.0016 2.00000
3 -23.6352 2.00000
4 -23.3047 2.00000
5 -14.0820 2.00000
6 -13.4193 2.00000
7 -12.5536 2.00000
8 -11.5064 2.00000
9 -10.4173 2.00000
10 -10.0169 2.00000
11 -9.4340 2.00000
12 -9.3163 2.00000
13 -8.8736 2.00000
14 -8.6917 2.00000
15 -8.4098 2.00000
16 -8.1876 2.00000
17 -7.8267 2.00000
18 -7.3223 2.00000
19 -7.1932 2.00000
20 -7.0432 2.00000
21 -6.8314 2.00000
22 -6.2583 2.00045
23 -6.1617 2.00429
24 -6.0078 2.04732
25 -5.8399 1.95066
26 0.1202 0.00000
27 0.3340 0.00000
28 0.4755 0.00000
29 0.5864 0.00000
30 0.9308 0.00000
31 1.1485 0.00000
32 1.2257 0.00000
33 1.3750 0.00000
34 1.4240 0.00000
35 1.7222 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
13.672 -16.751 -0.048 -0.020 0.008 0.061 0.026 -0.010
-16.751 20.554 0.061 0.026 -0.010 -0.077 -0.033 0.013
-0.048 0.061 -10.248 0.014 -0.039 12.658 -0.019 0.052
-0.020 0.026 0.014 -10.247 0.062 -0.019 12.657 -0.083
0.008 -0.010 -0.039 0.062 -10.329 0.052 -0.083 12.767
0.061 -0.077 12.658 -0.019 0.052 -15.555 0.026 -0.069
0.026 -0.033 -0.019 12.657 -0.083 0.026 -15.553 0.112
-0.010 0.013 0.052 -0.083 12.767 -0.069 0.112 -15.701
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.169 0.070 -0.028 0.068 0.028 -0.011
0.570 0.140 0.157 0.066 -0.026 0.031 0.013 -0.005
0.169 0.157 2.281 -0.030 0.077 0.289 -0.020 0.053
0.070 0.066 -0.030 2.288 -0.122 -0.020 0.289 -0.085
-0.028 -0.026 0.077 -0.122 2.440 0.053 -0.086 0.399
0.068 0.031 0.289 -0.020 0.053 0.041 -0.006 0.015
0.028 0.013 -0.020 0.289 -0.086 -0.006 0.042 -0.024
-0.011 -0.005 0.053 -0.085 0.399 0.015 -0.024 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 -80.64249 1176.60531 -116.72427 -63.91554 -67.42451 -656.55234
Hartree 709.62593 1538.86783 702.35845 -44.89160 -46.21267 -470.63042
E(xc) -204.58116 -203.36521 -204.55594 -0.02973 -0.05179 -0.42946
Local -1223.80337 -3249.17528 -1182.38095 105.28517 113.44446 1113.69920
n-local 16.54477 15.79933 15.95075 -0.41605 -0.07171 0.38881
augment 8.18355 5.52924 8.22115 0.22334 0.00473 0.51863
Kinetic 764.42195 705.76376 767.10220 3.90204 0.17221 12.41632
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7177727 -2.4419740 -2.4955440 0.1576260 -0.1392894 -0.5892551
in kB -4.3543539 -3.9124754 -3.9983041 0.2525448 -0.2231664 -0.9440911
external PRESSURE = -4.0883778 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
-----------------------------------------------------------------------------------------------
-.435E+02 0.196E+03 0.618E+02 0.468E+02 -.215E+03 -.701E+02 -.334E+01 0.197E+02 0.834E+01 0.246E-03 -.731E-03 -.581E-04
-.446E+02 -.407E+02 0.136E+03 0.325E+02 0.373E+02 -.146E+03 0.120E+02 0.346E+01 0.950E+01 0.595E-03 0.147E-03 -.824E-04
0.378E+02 0.637E+02 -.155E+03 -.274E+02 -.676E+02 0.167E+03 -.104E+02 0.394E+01 -.113E+02 0.223E-03 -.287E-03 0.337E-03
0.570E+02 -.131E+03 0.281E+02 -.453E+02 0.109E+03 -.546E+02 -.118E+02 0.212E+02 0.267E+02 -.129E-03 0.600E-03 0.528E-03
0.113E+03 0.141E+03 -.924E+01 -.116E+03 -.143E+03 0.905E+01 0.271E+01 0.217E+01 0.235E+00 0.373E-03 0.299E-03 0.289E-03
-.169E+03 0.630E+02 0.358E+02 0.173E+03 -.631E+02 -.355E+02 -.355E+01 0.194E+00 -.259E+00 0.133E-03 -.854E-03 0.187E-03
0.976E+02 -.562E+02 -.150E+03 -.997E+02 0.579E+02 0.153E+03 0.209E+01 -.158E+01 -.271E+01 0.159E-03 -.559E-03 0.907E-04
-.435E+02 -.145E+03 0.537E+02 0.445E+02 0.150E+03 -.547E+02 -.754E+00 -.420E+01 0.861E+00 0.117E-03 0.693E-03 -.133E-03
0.988E+01 0.424E+02 -.280E+02 -.990E+01 -.450E+02 0.299E+02 0.503E-01 0.253E+01 -.192E+01 0.169E-04 -.377E-04 0.635E-05
0.454E+02 0.156E+02 0.271E+02 -.479E+02 -.156E+02 -.291E+02 0.249E+01 -.566E-01 0.197E+01 -.185E-04 -.148E-04 0.141E-04
-.328E+02 0.238E+02 0.372E+02 0.342E+02 -.252E+02 -.397E+02 -.145E+01 0.137E+01 0.250E+01 0.447E-04 -.106E-03 -.129E-04
-.451E+02 0.246E+01 -.293E+02 0.471E+02 -.203E+01 0.318E+02 -.195E+01 -.431E+00 -.245E+01 0.588E-04 -.550E-04 0.296E-04
0.496E+02 -.494E+01 -.172E+02 -.528E+02 0.485E+01 0.175E+02 0.314E+01 0.830E-01 -.239E+00 -.329E-04 -.317E-04 0.400E-04
-.883E+01 -.171E+02 -.475E+02 0.102E+02 0.179E+02 0.502E+02 -.139E+01 -.894E+00 -.269E+01 0.118E-04 0.196E-05 0.340E-04
0.259E+02 -.303E+02 0.260E+02 -.287E+02 0.314E+02 -.265E+02 0.292E+01 -.111E+01 0.399E+00 0.453E-04 0.960E-04 -.235E-04
-.247E+02 -.235E+02 0.336E+02 0.264E+02 0.244E+02 -.360E+02 -.167E+01 -.982E+00 0.237E+01 0.252E-04 0.872E-04 -.324E-04
-.299E+02 -.289E+02 -.234E+02 0.312E+02 0.299E+02 0.259E+02 -.133E+01 -.104E+01 -.255E+01 -.104E-07 0.810E-04 -.457E-05
0.178E+02 -.106E+03 -.761E+01 -.186E+02 0.115E+03 0.802E+01 0.718E+00 -.862E+01 -.281E+00 0.823E-05 0.167E-03 0.572E-04
-----------------------------------------------------------------------------------------------
0.114E+02 -.358E+02 -.285E+02 0.355E-14 -.156E-12 0.302E-13 -.114E+02 0.358E+02 0.285E+02 0.188E-02 -.504E-03 0.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68074 2.32955 4.81303 -0.021948 -0.029835 0.026812
5.29227 4.76800 3.87492 -0.065742 0.096181 -0.079487
3.27209 3.69153 6.68188 0.032105 0.099641 0.086552
3.16329 6.18424 5.84345 -0.031915 -0.736398 0.210683
3.30405 2.37423 5.70745 -0.011789 0.005461 0.043110
5.90145 3.32634 4.33753 -0.068669 0.045389 0.006301
2.72169 5.17829 7.09111 0.013360 0.125309 -0.124012
5.29216 6.41799 3.88304 0.167291 0.111566 -0.153829
3.27960 1.18185 6.59434 0.027450 -0.069259 -0.040541
2.13584 2.39843 4.78878 -0.047889 -0.012612 -0.041384
6.57656 2.68549 3.17970 -0.003343 -0.033828 0.010804
6.82352 3.52854 5.48673 0.090078 -0.001671 0.037174
1.23737 5.13968 7.21192 -0.011121 -0.007062 0.052765
3.37362 5.60200 8.36274 -0.033266 -0.061199 -0.010213
3.92263 6.96384 3.68827 0.092637 -0.005085 -0.096306
6.11536 6.88927 2.72892 0.085486 -0.041714 -0.028926
5.93570 6.92916 5.13453 -0.100306 0.005623 -0.031260
3.07293 7.13676 5.90223 -0.112416 0.509493 0.131759
-----------------------------------------------------------------------------------
total drift: 0.028228 -0.001763 -0.004045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2714923906 eV
energy without entropy= -90.2955570570 energy(sigma->0) = -90.27951395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.232 2.983 0.004 4.220
4 1.243 2.959 0.010 4.213
5 0.671 0.959 0.309 1.939
6 0.671 0.961 0.311 1.943
7 0.672 0.958 0.299 1.928
8 0.686 0.971 0.204 1.861
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 161.035
User time (sec): 160.083
System time (sec): 0.952
Elapsed time (sec): 161.205
Maximum memory used (kb): 889236.
Average memory used (kb): N/A
Minor page faults: 178229
Major page faults: 0
Voluntary context switches: 2768