iterations/neb0_image02_iter123_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:13:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.240 0.480- 5 1.64 6 1.64
2 0.538 0.477 0.374- 6 1.64 8 1.65
3 0.328 0.373 0.669- 5 1.64 7 1.64
4 0.276 0.631 0.600- 18 0.97 7 1.65
5 0.330 0.243 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.334 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.717- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.535 0.642 0.375- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.119 0.652- 5 1.49
10 0.213 0.248 0.477- 5 1.49
11 0.661 0.261 0.321- 6 1.48
12 0.684 0.359 0.547- 6 1.49
13 0.117 0.496 0.738- 7 1.48
14 0.334 0.557 0.841- 7 1.49
15 0.396 0.690 0.348- 8 1.49
16 0.627 0.693 0.270- 8 1.49
17 0.580 0.693 0.509- 8 1.50
18 0.340 0.703 0.611- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467870190 0.239843470 0.480481970
0.538271930 0.477075680 0.374154400
0.328381310 0.372662960 0.668949440
0.275903840 0.630620170 0.599796710
0.329660160 0.242528050 0.569063210
0.593348040 0.333917920 0.431585700
0.262623270 0.515367870 0.717069580
0.534939910 0.641702310 0.375225810
0.326851250 0.119318090 0.652399050
0.212650070 0.247874470 0.477011280
0.661057890 0.261184750 0.321364950
0.683908820 0.358550060 0.547386640
0.117208150 0.495620410 0.738232000
0.334325920 0.556911200 0.840892870
0.396390880 0.689608990 0.348104650
0.626892710 0.693407690 0.269920660
0.579892740 0.693308510 0.508603630
0.339909030 0.703015390 0.610815470
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)
0.46787019 0.23984347 0.48048197
0.53827193 0.47707568 0.37415440
0.32838131 0.37266296 0.66894944
0.27590384 0.63062017 0.59979671
0.32966016 0.24252805 0.56906321
0.59334804 0.33391792 0.43158570
0.26262327 0.51536787 0.71706958
0.53493991 0.64170231 0.37522581
0.32685125 0.11931809 0.65239905
0.21265007 0.24787447 0.47701128
0.66105789 0.26118475 0.32136495
0.68390882 0.35855006 0.54738664
0.11720815 0.49562041 0.73823200
0.33432592 0.55691120 0.84089287
0.39639088 0.68960899 0.34810465
0.62689271 0.69340769 0.26992066
0.57989274 0.69330851 0.50860363
0.33990903 0.70301539 0.61081547
position of ions in cartesian coordinates (Angst):
4.67870190 2.39843470 4.80481970
5.38271930 4.77075680 3.74154400
3.28381310 3.72662960 6.68949440
2.75903840 6.30620170 5.99796710
3.29660160 2.42528050 5.69063210
5.93348040 3.33917920 4.31585700
2.62623270 5.15367870 7.17069580
5.34939910 6.41702310 3.75225810
3.26851250 1.19318090 6.52399050
2.12650070 2.47874470 4.77011280
6.61057890 2.61184750 3.21364950
6.83908820 3.58550060 5.47386640
1.17208150 4.95620410 7.38232000
3.34325920 5.56911200 8.40892870
3.96390880 6.89608990 3.48104650
6.26892710 6.93407690 2.69920660
5.79892740 6.93308510 5.08603630
3.39909030 7.03015390 6.10815470
--------------------------------------------------------------------------------------------------------
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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3678222E+03 (-0.1429632E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2690.92542833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89654223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00020704
eigenvalues EBANDS = -270.60704098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.82221547 eV
energy without entropy = 367.82200843 energy(sigma->0) = 367.82214645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3632321E+03 (-0.3486585E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2690.92542833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89654223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00341632
eigenvalues EBANDS = -633.84233849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.59012723 eV
energy without entropy = 4.58671091 energy(sigma->0) = 4.58898845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001062E+03 (-0.9977147E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2690.92542833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89654223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01893134
eigenvalues EBANDS = -733.96400597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51602523 eV
energy without entropy = -95.53495657 energy(sigma->0) = -95.52233568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4681583E+01 (-0.4670144E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2690.92542833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89654223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02590792
eigenvalues EBANDS = -738.65256575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19760842 eV
energy without entropy = -100.22351634 energy(sigma->0) = -100.20624440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9171058E-01 (-0.9167306E-01)
number of electron 50.0000156 magnetization
augmentation part 2.6722188 magnetization
Broyden mixing:
rms(total) = 0.22242E+01 rms(broyden)= 0.22232E+01
rms(prec ) = 0.27344E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2690.92542833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89654223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02543522
eigenvalues EBANDS = -738.74380363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28931901 eV
energy without entropy = -100.31475423 energy(sigma->0) = -100.29779741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8615430E+01 (-0.3088432E+01)
number of electron 50.0000133 magnetization
augmentation part 2.1114986 magnetization
Broyden mixing:
rms(total) = 0.11710E+01 rms(broyden)= 0.11706E+01
rms(prec ) = 0.13047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2793.96056500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64507790
PAW double counting = 3108.61602811 -3047.03138641
entropy T*S EENTRO = 0.02107274
eigenvalues EBANDS = -632.33238555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67388951 eV
energy without entropy = -91.69496225 energy(sigma->0) = -91.68091375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8215804E+00 (-0.1841919E+00)
number of electron 50.0000131 magnetization
augmentation part 2.0232278 magnetization
Broyden mixing:
rms(total) = 0.48322E+00 rms(broyden)= 0.48315E+00
rms(prec ) = 0.59035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
1.1422 1.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2820.37381425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74145206
PAW double counting = 4744.22170698 -4682.75367774
entropy T*S EENTRO = 0.01971892
eigenvalues EBANDS = -607.07596384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85230916 eV
energy without entropy = -90.87202808 energy(sigma->0) = -90.85888213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3842334E+00 (-0.5577699E-01)
number of electron 50.0000132 magnetization
augmentation part 2.0465171 magnetization
Broyden mixing:
rms(total) = 0.16909E+00 rms(broyden)= 0.16907E+00
rms(prec ) = 0.23099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2060 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2835.37428066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97104162
PAW double counting = 5452.28135415 -5390.81553605
entropy T*S EENTRO = 0.01879935
eigenvalues EBANDS = -592.91772283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46807572 eV
energy without entropy = -90.48687507 energy(sigma->0) = -90.47434217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8903000E-01 (-0.1393273E-01)
number of electron 50.0000131 magnetization
augmentation part 2.0500152 magnetization
Broyden mixing:
rms(total) = 0.43349E-01 rms(broyden)= 0.43325E-01
rms(prec ) = 0.86843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
2.3672 1.1087 1.1087 1.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2851.62437296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01101338
PAW double counting = 5765.12047710 -5703.71097223
entropy T*S EENTRO = 0.01856397
eigenvalues EBANDS = -577.56202368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37904572 eV
energy without entropy = -90.39760969 energy(sigma->0) = -90.38523371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6115757E-02 (-0.4800097E-02)
number of electron 50.0000131 magnetization
augmentation part 2.0389354 magnetization
Broyden mixing:
rms(total) = 0.32507E-01 rms(broyden)= 0.32493E-01
rms(prec ) = 0.55188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
2.2615 2.2615 0.9032 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2860.53032018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38099942
PAW double counting = 5799.77741806 -5738.38202389
entropy T*S EENTRO = 0.01817154
eigenvalues EBANDS = -569.00544361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37292996 eV
energy without entropy = -90.39110150 energy(sigma->0) = -90.37898714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3504094E-02 (-0.7108121E-03)
number of electron 50.0000131 magnetization
augmentation part 2.0408510 magnetization
Broyden mixing:
rms(total) = 0.15284E-01 rms(broyden)= 0.15282E-01
rms(prec ) = 0.34105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
2.6896 1.9532 1.0846 1.0846 1.2235 1.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2861.60710550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33709626
PAW double counting = 5749.27717659 -5687.85008552
entropy T*S EENTRO = 0.01810918
eigenvalues EBANDS = -567.91989377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37643406 eV
energy without entropy = -90.39454324 energy(sigma->0) = -90.38247045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3367735E-02 (-0.7778987E-03)
number of electron 50.0000131 magnetization
augmentation part 2.0456085 magnetization
Broyden mixing:
rms(total) = 0.13388E-01 rms(broyden)= 0.13377E-01
rms(prec ) = 0.23962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.6463 2.6463 0.9607 1.1404 1.1404 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2864.03454327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40429790
PAW double counting = 5745.68285488 -5684.24106922
entropy T*S EENTRO = 0.01809381
eigenvalues EBANDS = -565.57770460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37980179 eV
energy without entropy = -90.39789560 energy(sigma->0) = -90.38583306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2827162E-02 (-0.1653312E-03)
number of electron 50.0000131 magnetization
augmentation part 2.0445091 magnetization
Broyden mixing:
rms(total) = 0.81772E-02 rms(broyden)= 0.81760E-02
rms(prec ) = 0.15318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
3.3782 2.5200 2.1285 0.9344 1.0892 1.0892 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2864.92650896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38652753
PAW double counting = 5724.21317859 -5662.76775173
entropy T*S EENTRO = 0.01799608
eigenvalues EBANDS = -564.67433917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38262896 eV
energy without entropy = -90.40062504 energy(sigma->0) = -90.38862765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2998915E-02 (-0.1336211E-03)
number of electron 50.0000131 magnetization
augmentation part 2.0430908 magnetization
Broyden mixing:
rms(total) = 0.58065E-02 rms(broyden)= 0.58037E-02
rms(prec ) = 0.93405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
4.3985 2.4167 2.4167 1.1370 1.1370 1.0588 0.8972 0.9895 0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2866.44142975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42675058
PAW double counting = 5737.10087566 -5675.65638507
entropy T*S EENTRO = 0.01790234
eigenvalues EBANDS = -563.20161032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38562787 eV
energy without entropy = -90.40353021 energy(sigma->0) = -90.39159532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2298060E-02 (-0.3914989E-04)
number of electron 50.0000131 magnetization
augmentation part 2.0421071 magnetization
Broyden mixing:
rms(total) = 0.43462E-02 rms(broyden)= 0.43450E-02
rms(prec ) = 0.65035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7826
5.2274 2.6758 2.2983 1.5071 1.0538 1.0538 1.0818 1.0818 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2866.97567080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44004966
PAW double counting = 5741.80069339 -5680.35929433
entropy T*S EENTRO = 0.01790665
eigenvalues EBANDS = -562.67987921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38792593 eV
energy without entropy = -90.40583258 energy(sigma->0) = -90.39389481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1450821E-02 (-0.6353652E-04)
number of electron 50.0000131 magnetization
augmentation part 2.0439144 magnetization
Broyden mixing:
rms(total) = 0.31226E-02 rms(broyden)= 0.31189E-02
rms(prec ) = 0.44446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
5.9254 2.9948 2.6500 1.8249 1.0242 1.0242 1.1476 1.1476 1.1900 0.9292
0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2866.89169609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42413172
PAW double counting = 5735.88381375 -5674.43808061
entropy T*S EENTRO = 0.01790805
eigenvalues EBANDS = -562.75372227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38937675 eV
energy without entropy = -90.40728481 energy(sigma->0) = -90.39534610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8494160E-03 (-0.1376382E-04)
number of electron 50.0000131 magnetization
augmentation part 2.0439996 magnetization
Broyden mixing:
rms(total) = 0.21857E-02 rms(broyden)= 0.21854E-02
rms(prec ) = 0.27802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8767
6.4968 3.1190 2.4998 2.1415 1.0292 1.0292 1.1284 1.1284 1.1397 0.9064
0.9513 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2866.96829952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42446880
PAW double counting = 5738.21797689 -5676.77245711
entropy T*S EENTRO = 0.01788301
eigenvalues EBANDS = -562.67806695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39022617 eV
energy without entropy = -90.40810918 energy(sigma->0) = -90.39618717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1884222E-03 (-0.6054985E-05)
number of electron 50.0000131 magnetization
augmentation part 2.0437239 magnetization
Broyden mixing:
rms(total) = 0.96000E-03 rms(broyden)= 0.95907E-03
rms(prec ) = 0.13035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
6.7539 3.3497 2.3850 2.3850 1.4884 1.0443 1.0443 1.1552 1.1552 1.0686
1.0686 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2866.93627791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42243758
PAW double counting = 5738.29087674 -5676.84537397
entropy T*S EENTRO = 0.01788011
eigenvalues EBANDS = -562.70822584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39041459 eV
energy without entropy = -90.40829470 energy(sigma->0) = -90.39637463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1650820E-03 (-0.2366576E-05)
number of electron 50.0000131 magnetization
augmentation part 2.0434609 magnetization
Broyden mixing:
rms(total) = 0.26983E-03 rms(broyden)= 0.26898E-03
rms(prec ) = 0.47514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9499
7.3800 4.0651 2.6551 2.3309 1.7467 1.0291 1.0291 1.1170 1.1170 1.0603
1.0603 0.9583 0.8748 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2866.94492395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42340501
PAW double counting = 5739.59399790 -5678.14886345
entropy T*S EENTRO = 0.01787016
eigenvalues EBANDS = -562.70033404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39057967 eV
energy without entropy = -90.40844983 energy(sigma->0) = -90.39653639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5522287E-04 (-0.6663801E-06)
number of electron 50.0000131 magnetization
augmentation part 2.0433792 magnetization
Broyden mixing:
rms(total) = 0.44312E-03 rms(broyden)= 0.44303E-03
rms(prec ) = 0.56098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
7.5004 4.1553 2.6235 2.0919 2.0172 1.0895 1.0895 1.1351 1.1351 1.1750
1.1750 1.0250 0.9116 0.9375 0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2866.94415664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42353852
PAW double counting = 5739.90315906 -5678.45813703
entropy T*S EENTRO = 0.01786966
eigenvalues EBANDS = -562.70117716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39063489 eV
energy without entropy = -90.40850456 energy(sigma->0) = -90.39659145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3188960E-04 (-0.4502968E-06)
number of electron 50.0000131 magnetization
augmentation part 2.0433340 magnetization
Broyden mixing:
rms(total) = 0.45386E-03 rms(broyden)= 0.45379E-03
rms(prec ) = 0.57488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9823
7.7417 4.4351 2.5807 2.4932 2.4932 1.7318 1.0395 1.0395 1.1435 1.1435
1.0567 1.0567 0.9894 0.9894 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2866.94446908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42378475
PAW double counting = 5739.36403877 -5677.91923240
entropy T*S EENTRO = 0.01787606
eigenvalues EBANDS = -562.70093358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39066678 eV
energy without entropy = -90.40854284 energy(sigma->0) = -90.39662547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1965113E-04 (-0.4656616E-06)
number of electron 50.0000131 magnetization
augmentation part 2.0434048 magnetization
Broyden mixing:
rms(total) = 0.30954E-03 rms(broyden)= 0.30946E-03
rms(prec ) = 0.38705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
7.7583 4.6620 2.8060 2.8060 2.1358 1.8098 1.0995 1.0995 1.0666 1.0666
1.1165 1.1165 1.0115 1.0115 0.9127 0.8636 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2866.92715842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42288686
PAW double counting = 5738.60515654 -5677.16017035
entropy T*S EENTRO = 0.01787636
eigenvalues EBANDS = -562.71754613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39068644 eV
energy without entropy = -90.40856279 energy(sigma->0) = -90.39664522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1654460E-05 (-0.2925790E-06)
number of electron 50.0000131 magnetization
augmentation part 2.0434048 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.73311751
-Hartree energ DENC = -2866.92189002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42256559
PAW double counting = 5738.54296536 -5677.09786224
entropy T*S EENTRO = 0.01787273
eigenvalues EBANDS = -562.72260821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39068809 eV
energy without entropy = -90.40856082 energy(sigma->0) = -90.39664567
--------------------------------------------------------------------------------------------------------
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 -79.6507 2 -79.6581 3 -79.6621 4 -79.6750 5 -93.1067
6 -93.0758 7 -92.9910 8 -92.7559 9 -39.6615 10 -39.6349
11 -39.6292 12 -39.6161 13 -39.5649 14 -39.6686 15 -39.6576
16 -39.6632 17 -39.7660 18 -43.9919
E-fermi : -5.7582 XC(G=0): -2.6519 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2313 2.00000
2 -24.0105 2.00000
3 -23.6541 2.00000
4 -23.3281 2.00000
5 -14.0608 2.00000
6 -13.4203 2.00000
7 -12.5939 2.00000
8 -11.5640 2.00000
9 -10.5182 2.00000
10 -9.8247 2.00000
11 -9.4351 2.00000
12 -9.3443 2.00000
13 -8.9583 2.00000
14 -8.5950 2.00000
15 -8.4849 2.00000
16 -8.1913 2.00000
17 -7.8578 2.00000
18 -7.6093 2.00000
19 -7.1073 2.00000
20 -6.8964 2.00000
21 -6.7845 2.00000
22 -6.4642 2.00001
23 -6.3605 2.00018
24 -6.1375 2.02201
25 -5.9173 1.97765
26 -0.0133 0.00000
27 0.0725 0.00000
28 0.5760 0.00000
29 0.6308 0.00000
30 0.7128 0.00000
31 1.1728 0.00000
32 1.3744 0.00000
33 1.5301 0.00000
34 1.5852 0.00000
35 1.7693 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2319 2.00000
2 -24.0110 2.00000
3 -23.6545 2.00000
4 -23.3287 2.00000
5 -14.0610 2.00000
6 -13.4206 2.00000
7 -12.5944 2.00000
8 -11.5645 2.00000
9 -10.5177 2.00000
10 -9.8249 2.00000
11 -9.4371 2.00000
12 -9.3450 2.00000
13 -8.9582 2.00000
14 -8.5956 2.00000
15 -8.4845 2.00000
16 -8.1912 2.00000
17 -7.8588 2.00000
18 -7.6098 2.00000
19 -7.1099 2.00000
20 -6.8976 2.00000
21 -6.7856 2.00000
22 -6.4654 2.00001
23 -6.3623 2.00017
24 -6.1323 2.02375
25 -5.9223 1.99014
26 0.0648 0.00000
27 0.1309 0.00000
28 0.5341 0.00000
29 0.6845 0.00000
30 0.7593 0.00000
31 0.9353 0.00000
32 1.3090 0.00000
33 1.4465 0.00000
34 1.6543 0.00000
35 1.7431 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2319 2.00000
2 -24.0110 2.00000
3 -23.6545 2.00000
4 -23.3287 2.00000
5 -14.0604 2.00000
6 -13.4204 2.00000
7 -12.5962 2.00000
8 -11.5648 2.00000
9 -10.5150 2.00000
10 -9.8245 2.00000
11 -9.4349 2.00000
12 -9.3490 2.00000
13 -8.9579 2.00000
14 -8.5949 2.00000
15 -8.4885 2.00000
16 -8.1930 2.00000
17 -7.8602 2.00000
18 -7.6087 2.00000
19 -7.1077 2.00000
20 -6.8957 2.00000
21 -6.7818 2.00000
22 -6.4702 2.00001
23 -6.3592 2.00018
24 -6.1379 2.02190
25 -5.9119 1.96313
26 -0.0128 0.00000
27 0.1059 0.00000
28 0.5116 0.00000
29 0.6428 0.00000
30 0.9630 0.00000
31 1.0080 0.00000
32 1.0964 0.00000
33 1.5307 0.00000
34 1.5912 0.00000
35 1.6808 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2319 2.00000
2 -24.0110 2.00000
3 -23.6544 2.00000
4 -23.3286 2.00000
5 -14.0611 2.00000
6 -13.4205 2.00000
7 -12.5944 2.00000
8 -11.5647 2.00000
9 -10.5181 2.00000
10 -9.8254 2.00000
11 -9.4366 2.00000
12 -9.3443 2.00000
13 -8.9583 2.00000
14 -8.5950 2.00000
15 -8.4853 2.00000
16 -8.1917 2.00000
17 -7.8588 2.00000
18 -7.6103 2.00000
19 -7.1098 2.00000
20 -6.8943 2.00000
21 -6.7854 2.00000
22 -6.4655 2.00001
23 -6.3617 2.00017
24 -6.1381 2.02182
25 -5.9186 1.98106
26 0.0705 0.00000
27 0.1248 0.00000
28 0.5076 0.00000
29 0.6774 0.00000
30 0.7186 0.00000
31 1.0543 0.00000
32 1.2365 0.00000
33 1.4823 0.00000
34 1.6301 0.00000
35 1.6753 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2318 2.00000
2 -24.0111 2.00000
3 -23.6545 2.00000
4 -23.3286 2.00000
5 -14.0604 2.00000
6 -13.4204 2.00000
7 -12.5963 2.00000
8 -11.5646 2.00000
9 -10.5142 2.00000
10 -9.8242 2.00000
11 -9.4365 2.00000
12 -9.3491 2.00000
13 -8.9573 2.00000
14 -8.5948 2.00000
15 -8.4878 2.00000
16 -8.1924 2.00000
17 -7.8606 2.00000
18 -7.6083 2.00000
19 -7.1092 2.00000
20 -6.8965 2.00000
21 -6.7820 2.00000
22 -6.4707 2.00001
23 -6.3604 2.00018
24 -6.1317 2.02394
25 -5.9163 1.97516
26 0.0350 0.00000
27 0.1572 0.00000
28 0.5777 0.00000
29 0.6777 0.00000
30 0.8307 0.00000
31 1.0504 0.00000
32 1.1798 0.00000
33 1.3302 0.00000
34 1.5218 0.00000
35 1.6171 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2317 2.00000
2 -24.0110 2.00000
3 -23.6544 2.00000
4 -23.3288 2.00000
5 -14.0605 2.00000
6 -13.4202 2.00000
7 -12.5963 2.00000
8 -11.5650 2.00000
9 -10.5145 2.00000
10 -9.8249 2.00000
11 -9.4358 2.00000
12 -9.3485 2.00000
13 -8.9573 2.00000
14 -8.5943 2.00000
15 -8.4885 2.00000
16 -8.1928 2.00000
17 -7.8605 2.00000
18 -7.6087 2.00000
19 -7.1091 2.00000
20 -6.8932 2.00000
21 -6.7817 2.00000
22 -6.4710 2.00001
23 -6.3599 2.00018
24 -6.1378 2.02193
25 -5.9121 1.96364
26 0.0518 0.00000
27 0.1469 0.00000
28 0.5034 0.00000
29 0.6914 0.00000
30 0.8228 0.00000
31 1.0390 0.00000
32 1.1827 0.00000
33 1.3784 0.00000
34 1.5248 0.00000
35 1.6872 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2318 2.00000
2 -24.0110 2.00000
3 -23.6543 2.00000
4 -23.3288 2.00000
5 -14.0610 2.00000
6 -13.4205 2.00000
7 -12.5945 2.00000
8 -11.5646 2.00000
9 -10.5172 2.00000
10 -9.8252 2.00000
11 -9.4379 2.00000
12 -9.3445 2.00000
13 -8.9577 2.00000
14 -8.5948 2.00000
15 -8.4844 2.00000
16 -8.1912 2.00000
17 -7.8594 2.00000
18 -7.6101 2.00000
19 -7.1117 2.00000
20 -6.8950 2.00000
21 -6.7855 2.00000
22 -6.4662 2.00001
23 -6.3628 2.00016
24 -6.1320 2.02383
25 -5.9225 1.99070
26 0.0847 0.00000
27 0.2067 0.00000
28 0.5915 0.00000
29 0.6584 0.00000
30 0.8261 0.00000
31 0.9709 0.00000
32 1.2318 0.00000
33 1.3273 0.00000
34 1.4691 0.00000
35 1.6536 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2315 2.00000
2 -24.0106 2.00000
3 -23.6540 2.00000
4 -23.3283 2.00000
5 -14.0603 2.00000
6 -13.4200 2.00000
7 -12.5961 2.00000
8 -11.5644 2.00000
9 -10.5134 2.00000
10 -9.8244 2.00000
11 -9.4370 2.00000
12 -9.3485 2.00000
13 -8.9564 2.00000
14 -8.5937 2.00000
15 -8.4873 2.00000
16 -8.1920 2.00000
17 -7.8607 2.00000
18 -7.6079 2.00000
19 -7.1104 2.00000
20 -6.8935 2.00000
21 -6.7811 2.00000
22 -6.4713 2.00001
23 -6.3604 2.00018
24 -6.1311 2.02416
25 -5.9158 1.97375
26 0.0879 0.00000
27 0.1921 0.00000
28 0.5758 0.00000
29 0.6272 0.00000
30 0.9306 0.00000
31 1.1195 0.00000
32 1.1709 0.00000
33 1.3261 0.00000
34 1.4857 0.00000
35 1.6200 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.753 -0.046 -0.019 0.006 0.057 0.024 -0.008
-16.753 20.556 0.058 0.024 -0.008 -0.073 -0.031 0.010
-0.046 0.058 -10.245 0.015 -0.039 12.654 -0.020 0.052
-0.019 0.024 0.015 -10.246 0.063 -0.020 12.656 -0.084
0.006 -0.008 -0.039 0.063 -10.333 0.052 -0.084 12.771
0.057 -0.073 12.654 -0.020 0.052 -15.549 0.027 -0.070
0.024 -0.031 -0.020 12.656 -0.084 0.027 -15.552 0.113
-0.008 0.010 0.052 -0.084 12.771 -0.070 0.113 -15.707
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.160 0.066 -0.022 0.064 0.027 -0.009
0.573 0.140 0.148 0.062 -0.021 0.029 0.012 -0.004
0.160 0.148 2.277 -0.029 0.077 0.285 -0.020 0.053
0.066 0.062 -0.029 2.292 -0.125 -0.020 0.289 -0.086
-0.022 -0.021 0.077 -0.125 2.450 0.053 -0.087 0.405
0.064 0.029 0.285 -0.020 0.053 0.040 -0.006 0.015
0.027 0.012 -0.020 0.289 -0.087 -0.006 0.042 -0.024
-0.009 -0.004 0.053 -0.086 0.405 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.13949 1041.27002 -115.39949 -44.92588 -71.43463 -589.67110
Hartree 730.23417 1439.75927 696.94759 -56.50589 -45.66247 -433.34257
E(xc) -204.31468 -203.41604 -204.46151 0.12545 -0.02512 -0.25960
Local -1285.16425 -3027.21132 -1177.16340 111.50535 116.21680 1014.07600
n-local 17.04911 16.57995 15.90881 0.27199 -0.46983 -0.27294
augment 7.46533 6.09202 8.22661 -0.69958 0.06886 0.26952
Kinetic 753.44110 716.41072 765.64742 -9.63803 1.10971 8.81397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8956565 -2.9823230 -2.7609141 0.1333977 -0.1966691 -0.3867431
in kB -4.6393553 -4.7782103 -4.4234741 0.2137267 -0.3150987 -0.6196309
external PRESSURE = -4.6136799 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.392E+02 0.186E+03 0.578E+02 0.418E+02 -.204E+03 -.657E+02 -.264E+01 0.187E+02 0.787E+01 -.420E-04 -.348E-03 0.225E-03
-.413E+02 -.417E+02 0.133E+03 0.311E+02 0.373E+02 -.145E+03 0.103E+02 0.446E+01 0.119E+02 0.614E-03 0.373E-03 0.108E-03
0.183E+02 0.549E+02 -.144E+03 -.577E+01 -.572E+02 0.154E+03 -.125E+02 0.223E+01 -.105E+02 -.317E-03 -.296E-03 0.144E-03
0.104E+03 -.142E+03 0.453E+02 -.129E+03 0.135E+03 -.728E+02 0.246E+02 0.694E+01 0.275E+02 -.429E-03 0.435E-03 0.755E-04
0.112E+03 0.137E+03 -.567E+01 -.114E+03 -.139E+03 0.542E+01 0.269E+01 0.218E+01 0.261E+00 -.572E-03 -.619E-03 0.115E-03
-.164E+03 0.610E+02 0.270E+02 0.168E+03 -.618E+02 -.267E+02 -.359E+01 0.789E+00 -.295E+00 0.818E-03 -.590E-03 0.225E-03
0.838E+02 -.397E+02 -.147E+03 -.857E+02 0.414E+02 0.150E+03 0.182E+01 -.175E+01 -.265E+01 -.308E-03 0.747E-03 -.182E-04
-.337E+02 -.144E+03 0.474E+02 0.337E+02 0.148E+03 -.476E+02 0.174E-01 -.356E+01 0.237E+00 0.770E-05 0.106E-02 0.187E-04
0.980E+01 0.428E+02 -.260E+02 -.985E+01 -.454E+02 0.278E+02 0.621E-01 0.262E+01 -.178E+01 -.551E-04 -.640E-04 0.285E-05
0.446E+02 0.146E+02 0.274E+02 -.470E+02 -.145E+02 -.293E+02 0.248E+01 -.109E+00 0.196E+01 -.305E-04 -.613E-04 0.589E-04
-.325E+02 0.261E+02 0.351E+02 0.340E+02 -.277E+02 -.375E+02 -.146E+01 0.157E+01 0.239E+01 0.588E-04 -.727E-04 -.114E-04
-.434E+02 0.105E+01 -.298E+02 0.454E+02 -.526E+00 0.323E+02 -.191E+01 -.509E+00 -.245E+01 0.787E-04 -.307E-04 0.404E-04
0.487E+02 0.679E+00 -.201E+02 -.519E+02 -.113E+01 0.206E+02 0.315E+01 0.404E+00 -.450E+00 -.273E-04 0.171E-04 0.183E-04
-.112E+02 -.161E+02 -.465E+02 0.128E+02 0.169E+02 0.491E+02 -.151E+01 -.853E+00 -.263E+01 -.171E-04 0.476E-04 0.387E-04
0.271E+02 -.268E+02 0.232E+02 -.300E+02 0.277E+02 -.238E+02 0.294E+01 -.986E+00 0.559E+00 0.342E-04 0.718E-04 0.129E-04
-.260E+02 -.239E+02 0.304E+02 0.280E+02 0.250E+02 -.326E+02 -.191E+01 -.108E+01 0.221E+01 -.138E-04 0.656E-04 0.359E-05
-.240E+02 -.286E+02 -.245E+02 0.249E+02 0.297E+02 0.272E+02 -.952E+00 -.104E+01 -.267E+01 -.134E-04 0.672E-04 -.741E-05
-.487E+02 -.846E+02 -.136E+02 0.540E+02 0.907E+02 0.143E+02 -.533E+01 -.625E+01 -.726E+00 -.260E-03 -.192E-03 -.177E-04
-----------------------------------------------------------------------------------------------
-.162E+02 -.237E+02 -.307E+02 -.497E-13 -.711E-13 -.137E-12 0.163E+02 0.237E+02 0.307E+02 -.474E-03 0.611E-03 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67870 2.39843 4.80482 -0.022062 -0.008325 0.005442
5.38272 4.77076 3.74154 -0.006320 0.037519 -0.036714
3.28381 3.72663 6.68949 0.034099 -0.005488 0.027178
2.75904 6.30620 5.99797 0.097629 0.245851 -0.017809
3.29660 2.42528 5.69063 -0.029472 0.002682 0.016996
5.93348 3.33918 4.31586 -0.025581 0.003407 -0.004858
2.62623 5.15368 7.17070 -0.053586 -0.079420 0.080708
5.34940 6.41702 3.75226 -0.006498 0.013366 -0.028406
3.26851 1.19318 6.52399 0.016782 -0.002193 -0.005614
2.12650 2.47874 4.77011 0.005666 0.004793 -0.014319
6.61058 2.61185 3.21365 0.024869 -0.008575 -0.003948
6.83909 3.58550 5.47387 0.021443 0.010336 -0.004334
1.17208 4.95620 7.38232 -0.060277 -0.043484 0.041239
3.34326 5.56911 8.40893 -0.006458 0.014236 -0.011804
3.96391 6.89609 3.48105 0.053747 -0.034237 -0.022151
6.26893 6.93408 2.69921 0.033700 0.008607 0.000023
5.79893 6.93309 5.08604 -0.021472 0.001671 -0.011244
3.39909 7.03015 6.10815 -0.056212 -0.160748 -0.010386
-----------------------------------------------------------------------------------
total drift: 0.028311 0.013755 -0.004380
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3906880898 eV
energy without entropy= -90.4085608165 energy(sigma->0) = -90.39664567
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.232 2.979 0.005 4.216
3 1.235 2.978 0.005 4.217
4 1.244 2.948 0.010 4.203
5 0.671 0.958 0.308 1.936
6 0.671 0.959 0.309 1.939
7 0.674 0.964 0.303 1.941
8 0.686 0.977 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
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): 159.975
User time (sec): 159.079
System time (sec): 0.896
Elapsed time (sec): 160.123
Maximum memory used (kb): 885008.
Average memory used (kb): N/A
Minor page faults: 172220
Major page faults: 0
Voluntary context switches: 2580