iterations/neb0_image03_iter144_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:12:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.462 0.252 0.491- 6 1.64 5 1.64
2 0.525 0.490 0.379- 6 1.63 8 1.65
3 0.313 0.352 0.696- 5 1.64 7 1.65
4 0.325 0.605 0.603- 18 0.97 7 1.65
5 0.326 0.235 0.581- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.583 0.347 0.432- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.266 0.507 0.723- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.551 0.652 0.371- 16 1.48 15 1.49 17 1.49 2 1.65
9 0.335 0.103 0.651- 5 1.49
10 0.208 0.240 0.490- 5 1.50
11 0.644 0.273 0.318- 6 1.49
12 0.682 0.372 0.540- 6 1.49
13 0.117 0.518 0.725- 7 1.49
14 0.325 0.545 0.853- 7 1.48
15 0.421 0.715 0.337- 8 1.49
16 0.651 0.679 0.265- 8 1.48
17 0.605 0.709 0.498- 8 1.49
18 0.271 0.681 0.579- 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)
0.462373500 0.252193810 0.490710610
0.524967050 0.489814850 0.379480630
0.313425340 0.351537950 0.695825530
0.325246640 0.604671070 0.603488640
0.326363650 0.234640650 0.581162330
0.582539810 0.346560900 0.431758640
0.265705210 0.507488740 0.722728970
0.551351100 0.652238030 0.371489490
0.334958510 0.103005810 0.650838870
0.207916020 0.239775260 0.489649380
0.644345070 0.272655310 0.318262690
0.682287030 0.371941160 0.539615520
0.116746090 0.517891860 0.724683520
0.324529550 0.544637600 0.853163310
0.421124850 0.714929500 0.336657020
0.650567020 0.679126450 0.264648380
0.604917320 0.708761850 0.498279620
0.270722430 0.680647250 0.578614700
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)
0.46237350 0.25219381 0.49071061
0.52496705 0.48981485 0.37948063
0.31342534 0.35153795 0.69582553
0.32524664 0.60467107 0.60348864
0.32636365 0.23464065 0.58116233
0.58253981 0.34656090 0.43175864
0.26570521 0.50748874 0.72272897
0.55135110 0.65223803 0.37148949
0.33495851 0.10300581 0.65083887
0.20791602 0.23977526 0.48964938
0.64434507 0.27265531 0.31826269
0.68228703 0.37194116 0.53961552
0.11674609 0.51789186 0.72468352
0.32452955 0.54463760 0.85316331
0.42112485 0.71492950 0.33665702
0.65056702 0.67912645 0.26464838
0.60491732 0.70876185 0.49827962
0.27072243 0.68064725 0.57861470
position of ions in cartesian coordinates (Angst):
4.62373500 2.52193810 4.90710610
5.24967050 4.89814850 3.79480630
3.13425340 3.51537950 6.95825530
3.25246640 6.04671070 6.03488640
3.26363650 2.34640650 5.81162330
5.82539810 3.46560900 4.31758640
2.65705210 5.07488740 7.22728970
5.51351100 6.52238030 3.71489490
3.34958510 1.03005810 6.50838870
2.07916020 2.39775260 4.89649380
6.44345070 2.72655310 3.18262690
6.82287030 3.71941160 5.39615520
1.16746090 5.17891860 7.24683520
3.24529550 5.44637600 8.53163310
4.21124850 7.14929500 3.36657020
6.50567020 6.79126450 2.64648380
6.04917320 7.08761850 4.98279620
2.70722430 6.80647250 5.78614700
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4060 (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) : 0.3658341E+03 (-0.1432373E+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 = 918.16049541
-Hartree energ DENC = -2711.92709026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89838102
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00289936
eigenvalues EBANDS = -273.01961210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.83409271 eV
energy without entropy = 365.83699207 energy(sigma->0) = 365.83505916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3636800E+03 (-0.3515019E+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 = 918.16049541
-Hartree energ DENC = -2711.92709026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89838102
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00334883
eigenvalues EBANDS = -636.70584041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.15411258 eV
energy without entropy = 2.15076375 energy(sigma->0) = 2.15299631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9826174E+02 (-0.9794209E+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 = 918.16049541
-Hartree energ DENC = -2711.92709026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89838102
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02455728
eigenvalues EBANDS = -734.98878725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.10762580 eV
energy without entropy = -96.13218309 energy(sigma->0) = -96.11581157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4126068E+01 (-0.4116268E+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 = 918.16049541
-Hartree energ DENC = -2711.92709026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89838102
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02885675
eigenvalues EBANDS = -739.11915458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23369367 eV
energy without entropy = -100.26255041 energy(sigma->0) = -100.24331258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7823907E-01 (-0.7821272E-01)
number of electron 49.9999967 magnetization
augmentation part 2.6704149 magnetization
Broyden mixing:
rms(total) = 0.22258E+01 rms(broyden)= 0.22248E+01
rms(prec ) = 0.27371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2711.92709026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89838102
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02845341
eigenvalues EBANDS = -739.19699032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31193274 eV
energy without entropy = -100.34038615 energy(sigma->0) = -100.32141721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8611425E+01 (-0.3080379E+01)
number of electron 49.9999976 magnetization
augmentation part 2.1087580 magnetization
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11686E+01
rms(prec ) = 0.13051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
1.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2815.21262680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63166491
PAW double counting = 3109.82054115 -3048.23423546
entropy T*S EENTRO = 0.02693007
eigenvalues EBANDS = -632.52842799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70050750 eV
energy without entropy = -91.72743757 energy(sigma->0) = -91.70948419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8499138E+00 (-0.1818748E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0226221 magnetization
Broyden mixing:
rms(total) = 0.48352E+00 rms(broyden)= 0.48346E+00
rms(prec ) = 0.59303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.1352 1.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2842.11150619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74586672
PAW double counting = 4742.16338048 -4680.69023224
entropy T*S EENTRO = 0.02683475
eigenvalues EBANDS = -606.78058388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85059374 eV
energy without entropy = -90.87742849 energy(sigma->0) = -90.85953866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4021866E+00 (-0.5684402E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0455277 magnetization
Broyden mixing:
rms(total) = 0.16610E+00 rms(broyden)= 0.16608E+00
rms(prec ) = 0.23194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.1912 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2857.72332004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00556370
PAW double counting = 5467.57169968 -5406.10465354
entropy T*S EENTRO = 0.02644237
eigenvalues EBANDS = -592.01978590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44840712 eV
energy without entropy = -90.47484949 energy(sigma->0) = -90.45722124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9583545E-01 (-0.1326040E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0490127 magnetization
Broyden mixing:
rms(total) = 0.43942E-01 rms(broyden)= 0.43918E-01
rms(prec ) = 0.91469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
2.3598 1.1130 1.1130 1.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2874.00002211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02889359
PAW double counting = 5766.51842782 -5705.10633911
entropy T*S EENTRO = 0.02563748
eigenvalues EBANDS = -576.61481594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35257167 eV
energy without entropy = -90.37820914 energy(sigma->0) = -90.36111749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8089587E-02 (-0.4636869E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0388294 magnetization
Broyden mixing:
rms(total) = 0.33576E-01 rms(broyden)= 0.33562E-01
rms(prec ) = 0.60364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
2.2151 2.2151 0.9315 1.1407 1.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2882.44174821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38142649
PAW double counting = 5801.63364967 -5740.23551796
entropy T*S EENTRO = 0.02572214
eigenvalues EBANDS = -568.50366082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34448208 eV
energy without entropy = -90.37020422 energy(sigma->0) = -90.35305613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4041485E-02 (-0.8550197E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0433696 magnetization
Broyden mixing:
rms(total) = 0.12313E-01 rms(broyden)= 0.12302E-01
rms(prec ) = 0.34223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
2.6885 2.2135 1.0390 1.0390 1.1199 1.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2884.19003145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34215939
PAW double counting = 5746.29974139 -5684.86317579
entropy T*S EENTRO = 0.02626165
eigenvalues EBANDS = -566.75912537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34852357 eV
energy without entropy = -90.37478522 energy(sigma->0) = -90.35727745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1995684E-02 (-0.3968770E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0431133 magnetization
Broyden mixing:
rms(total) = 0.11150E-01 rms(broyden)= 0.11148E-01
rms(prec ) = 0.23708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
2.7940 2.6769 0.9577 1.1976 1.1976 1.0881 1.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2887.18030171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44323808
PAW double counting = 5753.96777341 -5692.52755425
entropy T*S EENTRO = 0.02602328
eigenvalues EBANDS = -563.87534466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35051925 eV
energy without entropy = -90.37654253 energy(sigma->0) = -90.35919368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4890667E-02 (-0.1823863E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0432656 magnetization
Broyden mixing:
rms(total) = 0.78905E-02 rms(broyden)= 0.78871E-02
rms(prec ) = 0.14420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6814
3.5789 2.4524 2.2280 0.9267 1.1058 1.1058 1.0267 1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2888.52339822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43350283
PAW double counting = 5734.24908459 -5672.79801132
entropy T*S EENTRO = 0.02582389
eigenvalues EBANDS = -562.53805830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35540992 eV
energy without entropy = -90.38123380 energy(sigma->0) = -90.36401788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3262937E-02 (-0.8410407E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0420665 magnetization
Broyden mixing:
rms(total) = 0.47247E-02 rms(broyden)= 0.47235E-02
rms(prec ) = 0.83040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7812
4.6683 2.6441 2.2054 0.9367 1.1506 1.1603 1.1603 1.0525 1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2889.78108902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46956173
PAW double counting = 5745.58723049 -5684.13701970
entropy T*S EENTRO = 0.02586092
eigenvalues EBANDS = -561.31886388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35867285 eV
energy without entropy = -90.38453377 energy(sigma->0) = -90.36729316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2429404E-02 (-0.4214035E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0420375 magnetization
Broyden mixing:
rms(total) = 0.20304E-02 rms(broyden)= 0.20282E-02
rms(prec ) = 0.43512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8398
5.5849 2.6874 2.3138 1.5343 1.0539 1.0539 1.1197 1.1197 0.9504 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2890.05549894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46522971
PAW double counting = 5741.77835285 -5680.32815494
entropy T*S EENTRO = 0.02590246
eigenvalues EBANDS = -561.04258001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36110226 eV
energy without entropy = -90.38700472 energy(sigma->0) = -90.36973641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1516686E-02 (-0.1623666E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0422716 magnetization
Broyden mixing:
rms(total) = 0.20667E-02 rms(broyden)= 0.20661E-02
rms(prec ) = 0.32764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
5.9306 3.0262 2.5652 1.6676 0.9151 1.1339 1.1339 1.2055 1.2055 1.0943
1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2890.09652827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46106250
PAW double counting = 5742.62821640 -5681.17784018
entropy T*S EENTRO = 0.02593131
eigenvalues EBANDS = -560.99910732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36261894 eV
energy without entropy = -90.38855026 energy(sigma->0) = -90.37126271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.8837147E-03 (-0.1320739E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0422111 magnetization
Broyden mixing:
rms(total) = 0.12100E-02 rms(broyden)= 0.12095E-02
rms(prec ) = 0.17518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8804
6.3098 3.1878 2.5483 1.9888 1.0812 1.0812 1.2915 1.1587 1.1587 0.9609
0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2890.14223559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46013078
PAW double counting = 5744.12620473 -5682.67646670
entropy T*S EENTRO = 0.02593793
eigenvalues EBANDS = -560.95272042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36350266 eV
energy without entropy = -90.38944059 energy(sigma->0) = -90.37214863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2488632E-03 (-0.4878017E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0422336 magnetization
Broyden mixing:
rms(total) = 0.13653E-02 rms(broyden)= 0.13648E-02
rms(prec ) = 0.17940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
6.8675 3.6257 2.5266 2.2040 1.2440 1.1354 1.1354 0.9492 0.9492 1.0574
1.0574 1.0919 1.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2890.08101475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45665543
PAW double counting = 5743.74983033 -5682.29983657
entropy T*S EENTRO = 0.02591080
eigenvalues EBANDS = -561.01094337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36375152 eV
energy without entropy = -90.38966232 energy(sigma->0) = -90.37238845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.9330529E-04 (-0.2440223E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0422867 magnetization
Broyden mixing:
rms(total) = 0.54957E-03 rms(broyden)= 0.54894E-03
rms(prec ) = 0.77677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
7.0554 3.7769 2.4597 2.3934 1.0748 1.0748 1.4127 1.0499 1.0499 1.1357
1.1357 1.0394 0.9076 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2890.06651460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45547653
PAW double counting = 5743.29313889 -5681.84285964
entropy T*S EENTRO = 0.02591030
eigenvalues EBANDS = -561.02464292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36384483 eV
energy without entropy = -90.38975512 energy(sigma->0) = -90.37248159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.7507818E-04 (-0.1229393E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0422545 magnetization
Broyden mixing:
rms(total) = 0.26017E-03 rms(broyden)= 0.25983E-03
rms(prec ) = 0.39545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9710
7.6629 4.2361 2.5655 2.5655 1.8162 1.0475 1.0475 1.0613 1.0613 1.3653
1.1500 1.1500 0.9170 0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2890.07048062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45590028
PAW double counting = 5743.37501970 -5681.92486204
entropy T*S EENTRO = 0.02592115
eigenvalues EBANDS = -561.02106499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36391990 eV
energy without entropy = -90.38984105 energy(sigma->0) = -90.37256029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5150566E-04 (-0.7202689E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0422160 magnetization
Broyden mixing:
rms(total) = 0.20267E-03 rms(broyden)= 0.20251E-03
rms(prec ) = 0.27960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
7.6806 4.5197 2.6284 2.6284 1.7957 1.0525 1.0525 1.0580 1.0580 1.3402
1.1493 1.1493 0.9192 0.9799 1.0250 1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2890.06828306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45610095
PAW double counting = 5743.49003067 -5682.03993684
entropy T*S EENTRO = 0.02592271
eigenvalues EBANDS = -561.02345245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36397141 eV
energy without entropy = -90.38989412 energy(sigma->0) = -90.37261231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1447358E-04 (-0.1880508E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0422279 magnetization
Broyden mixing:
rms(total) = 0.12309E-03 rms(broyden)= 0.12304E-03
rms(prec ) = 0.17060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
7.7147 4.8317 2.7780 2.4171 2.1258 1.0584 1.0584 1.4213 1.4213 1.0758
1.0758 1.1750 1.1750 0.9735 0.9735 0.9640 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2890.06457155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45592849
PAW double counting = 5743.37184626 -5681.92168876
entropy T*S EENTRO = 0.02592064
eigenvalues EBANDS = -561.02706756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36398588 eV
energy without entropy = -90.38990652 energy(sigma->0) = -90.37262610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.7008289E-05 (-0.1261879E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0422279 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.16049541
-Hartree energ DENC = -2890.06742901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45614566
PAW double counting = 5743.38240207 -5681.93224384
entropy T*S EENTRO = 0.02591830
eigenvalues EBANDS = -561.02443268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36399289 eV
energy without entropy = -90.38991119 energy(sigma->0) = -90.37263232
--------------------------------------------------------------------------------------------------------
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 -79.6765 2 -79.5820 3 -79.6349 4 -79.6905 5 -93.1261
6 -93.0242 7 -92.9663 8 -92.6052 9 -39.6702 10 -39.6214
11 -39.5767 12 -39.5682 13 -39.5354 14 -39.4517 15 -39.6087
16 -39.5581 17 -39.6068 18 -44.1129
E-fermi : -5.7376 XC(G=0): -2.6542 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2766 2.00000
2 -23.9995 2.00000
3 -23.6399 2.00000
4 -23.3146 2.00000
5 -14.0318 2.00000
6 -13.3075 2.00000
7 -12.5153 2.00000
8 -11.4852 2.00000
9 -10.4599 2.00000
10 -9.9515 2.00000
11 -9.4073 2.00000
12 -9.2348 2.00000
13 -8.9578 2.00000
14 -8.7585 2.00000
15 -8.2499 2.00000
16 -8.0905 2.00000
17 -7.8254 2.00000
18 -7.4376 2.00000
19 -7.2369 2.00000
20 -7.0889 2.00000
21 -6.7041 2.00000
22 -6.3706 2.00007
23 -6.2666 2.00118
24 -6.0088 2.06651
25 -5.8780 1.92117
26 -0.0548 0.00000
27 0.2173 0.00000
28 0.4869 0.00000
29 0.6555 0.00000
30 0.8182 0.00000
31 1.1944 0.00000
32 1.4320 0.00000
33 1.4898 0.00000
34 1.6498 0.00000
35 1.6700 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2772 2.00000
2 -24.0000 2.00000
3 -23.6404 2.00000
4 -23.3151 2.00000
5 -14.0321 2.00000
6 -13.3079 2.00000
7 -12.5158 2.00000
8 -11.4857 2.00000
9 -10.4588 2.00000
10 -9.9527 2.00000
11 -9.4094 2.00000
12 -9.2346 2.00000
13 -8.9569 2.00000
14 -8.7592 2.00000
15 -8.2505 2.00000
16 -8.0910 2.00000
17 -7.8261 2.00000
18 -7.4379 2.00000
19 -7.2383 2.00000
20 -7.0904 2.00000
21 -6.7049 2.00000
22 -6.3715 2.00007
23 -6.2678 2.00115
24 -6.0039 2.06789
25 -5.8849 1.94399
26 0.1005 0.00000
27 0.2481 0.00000
28 0.4781 0.00000
29 0.6125 0.00000
30 0.7845 0.00000
31 0.9713 0.00000
32 1.3294 0.00000
33 1.4294 0.00000
34 1.6701 0.00000
35 1.7282 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2772 2.00000
2 -24.0000 2.00000
3 -23.6404 2.00000
4 -23.3151 2.00000
5 -14.0315 2.00000
6 -13.3077 2.00000
7 -12.5173 2.00000
8 -11.4861 2.00000
9 -10.4563 2.00000
10 -9.9525 2.00000
11 -9.4096 2.00000
12 -9.2392 2.00000
13 -8.9570 2.00000
14 -8.7557 2.00000
15 -8.2513 2.00000
16 -8.0923 2.00000
17 -7.8276 2.00000
18 -7.4368 2.00000
19 -7.2353 2.00000
20 -7.0930 2.00000
21 -6.7032 2.00000
22 -6.3720 2.00007
23 -6.2654 2.00122
24 -6.0089 2.06646
25 -5.8774 1.91911
26 -0.0033 0.00000
27 0.2423 0.00000
28 0.4669 0.00000
29 0.6482 0.00000
30 0.9397 0.00000
31 1.0386 0.00000
32 1.1502 0.00000
33 1.5765 0.00000
34 1.6639 0.00000
35 1.6934 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2773 2.00000
2 -24.0001 2.00000
3 -23.6403 2.00000
4 -23.3151 2.00000
5 -14.0321 2.00000
6 -13.3076 2.00000
7 -12.5158 2.00000
8 -11.4859 2.00000
9 -10.4597 2.00000
10 -9.9521 2.00000
11 -9.4082 2.00000
12 -9.2356 2.00000
13 -8.9571 2.00000
14 -8.7603 2.00000
15 -8.2481 2.00000
16 -8.0930 2.00000
17 -7.8261 2.00000
18 -7.4375 2.00000
19 -7.2391 2.00000
20 -7.0896 2.00000
21 -6.7031 2.00000
22 -6.3713 2.00007
23 -6.2677 2.00115
24 -6.0099 2.06615
25 -5.8791 1.92500
26 0.0136 0.00000
27 0.2314 0.00000
28 0.5073 0.00000
29 0.6631 0.00000
30 0.7324 0.00000
31 1.1401 0.00000
32 1.2940 0.00000
33 1.5281 0.00000
34 1.5667 0.00000
35 1.7167 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2771 2.00000
2 -24.0000 2.00000
3 -23.6403 2.00000
4 -23.3151 2.00000
5 -14.0316 2.00000
6 -13.3077 2.00000
7 -12.5172 2.00000
8 -11.4862 2.00000
9 -10.4549 2.00000
10 -9.9531 2.00000
11 -9.4112 2.00000
12 -9.2385 2.00000
13 -8.9555 2.00000
14 -8.7559 2.00000
15 -8.2514 2.00000
16 -8.0924 2.00000
17 -7.8278 2.00000
18 -7.4366 2.00000
19 -7.2358 2.00000
20 -7.0937 2.00000
21 -6.7032 2.00000
22 -6.3720 2.00007
23 -6.2655 2.00121
24 -6.0035 2.06798
25 -5.8835 1.93956
26 0.1214 0.00000
27 0.2823 0.00000
28 0.5394 0.00000
29 0.5692 0.00000
30 0.8202 0.00000
31 1.0405 0.00000
32 1.2128 0.00000
33 1.3557 0.00000
34 1.4769 0.00000
35 1.6764 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2770 2.00000
2 -23.9999 2.00000
3 -23.6404 2.00000
4 -23.3152 2.00000
5 -14.0316 2.00000
6 -13.3075 2.00000
7 -12.5173 2.00000
8 -11.4861 2.00000
9 -10.4558 2.00000
10 -9.9526 2.00000
11 -9.4099 2.00000
12 -9.2394 2.00000
13 -8.9555 2.00000
14 -8.7570 2.00000
15 -8.2488 2.00000
16 -8.0944 2.00000
17 -7.8278 2.00000
18 -7.4363 2.00000
19 -7.2367 2.00000
20 -7.0928 2.00000
21 -6.7017 2.00000
22 -6.3721 2.00007
23 -6.2658 2.00120
24 -6.0094 2.06631
25 -5.8776 1.91968
26 0.0226 0.00000
27 0.2746 0.00000
28 0.4808 0.00000
29 0.6701 0.00000
30 0.8746 0.00000
31 1.0772 0.00000
32 1.2693 0.00000
33 1.3874 0.00000
34 1.5530 0.00000
35 1.6366 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2771 2.00000
2 -24.0000 2.00000
3 -23.6403 2.00000
4 -23.3151 2.00000
5 -14.0321 2.00000
6 -13.3077 2.00000
7 -12.5159 2.00000
8 -11.4859 2.00000
9 -10.4583 2.00000
10 -9.9528 2.00000
11 -9.4097 2.00000
12 -9.2349 2.00000
13 -8.9556 2.00000
14 -8.7602 2.00000
15 -8.2482 2.00000
16 -8.0932 2.00000
17 -7.8260 2.00000
18 -7.4373 2.00000
19 -7.2397 2.00000
20 -7.0904 2.00000
21 -6.7035 2.00000
22 -6.3715 2.00007
23 -6.2679 2.00115
24 -6.0041 2.06783
25 -5.8853 1.94540
26 0.1149 0.00000
27 0.2692 0.00000
28 0.5326 0.00000
29 0.6652 0.00000
30 0.8116 0.00000
31 0.9996 0.00000
32 1.2522 0.00000
33 1.4033 0.00000
34 1.5130 0.00000
35 1.6515 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2768 2.00000
2 -23.9995 2.00000
3 -23.6400 2.00000
4 -23.3147 2.00000
5 -14.0315 2.00000
6 -13.3073 2.00000
7 -12.5171 2.00000
8 -11.4859 2.00000
9 -10.4542 2.00000
10 -9.9530 2.00000
11 -9.4112 2.00000
12 -9.2385 2.00000
13 -8.9538 2.00000
14 -8.7566 2.00000
15 -8.2485 2.00000
16 -8.0942 2.00000
17 -7.8275 2.00000
18 -7.4353 2.00000
19 -7.2366 2.00000
20 -7.0930 2.00000
21 -6.7014 2.00000
22 -6.3717 2.00007
23 -6.2654 2.00122
24 -6.0033 2.06804
25 -5.8833 1.93888
26 0.1291 0.00000
27 0.3026 0.00000
28 0.5527 0.00000
29 0.5734 0.00000
30 0.9163 0.00000
31 1.1129 0.00000
32 1.2409 0.00000
33 1.3649 0.00000
34 1.3900 0.00000
35 1.7131 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
13.679 -16.761 -0.038 -0.015 0.007 0.047 0.019 -0.009
-16.761 20.566 0.048 0.019 -0.009 -0.060 -0.024 0.012
-0.038 0.048 -10.250 0.025 -0.047 12.661 -0.033 0.063
-0.015 0.019 0.025 -10.256 0.066 -0.033 12.670 -0.088
0.007 -0.009 -0.047 0.066 -10.330 0.063 -0.088 12.768
0.047 -0.060 12.661 -0.033 0.063 -15.559 0.044 -0.084
0.019 -0.024 -0.033 12.670 -0.088 0.044 -15.570 0.118
-0.009 0.012 0.063 -0.088 12.768 -0.084 0.118 -15.702
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.130 0.051 -0.023 0.052 0.021 -0.010
0.577 0.139 0.121 0.048 -0.024 0.023 0.010 -0.004
0.130 0.121 2.284 -0.049 0.094 0.288 -0.033 0.064
0.051 0.048 -0.049 2.301 -0.134 -0.033 0.297 -0.091
-0.023 -0.024 0.094 -0.134 2.441 0.064 -0.091 0.395
0.052 0.023 0.288 -0.033 0.064 0.041 -0.010 0.018
0.021 0.010 -0.033 0.297 -0.091 -0.010 0.044 -0.026
-0.010 -0.004 0.064 -0.091 0.395 0.018 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -91.55809 1018.63575 -8.91923 -7.47792 -145.73216 -647.55766
Hartree 679.17056 1425.93920 784.95824 -1.81966 -76.01418 -470.26964
E(xc) -204.34543 -203.49252 -204.49607 -0.08938 -0.21035 -0.34895
Local -1173.91516 -2990.54451 -1369.64765 1.25647 210.61466 1106.86735
n-local 15.98344 16.96286 16.74537 -0.16441 -0.24808 0.50420
augment 7.71742 6.02986 7.98045 0.58409 0.58156 0.29066
Kinetic 756.44490 716.09739 763.70687 7.60813 10.58268 10.30205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9693032 -2.8389125 -2.1389527 -0.1026847 -0.4258699 -0.2119912
in kB -4.7573502 -4.5484413 -3.4269815 -0.1645190 -0.6823192 -0.3396475
external PRESSURE = -4.2442577 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
-----------------------------------------------------------------------------------------------
-.444E+02 0.172E+03 0.551E+02 0.473E+02 -.188E+03 -.611E+02 -.307E+01 0.153E+02 0.614E+01 0.907E-04 -.264E-03 -.587E-06
-.189E+02 -.408E+02 0.132E+03 0.189E+01 0.379E+02 -.141E+03 0.171E+02 0.292E+01 0.893E+01 -.239E-05 0.768E-04 -.177E-03
0.460E+02 0.799E+02 -.168E+03 -.390E+02 -.870E+02 0.186E+03 -.702E+01 0.730E+01 -.179E+02 -.160E-03 -.199E-03 0.849E-04
0.513E+01 -.142E+03 0.124E+02 0.288E+02 0.130E+03 -.250E+02 -.338E+02 0.123E+02 0.125E+02 -.138E-03 0.360E-03 0.151E-03
0.102E+03 0.144E+03 0.170E+01 -.105E+03 -.147E+03 -.211E+01 0.263E+01 0.218E+01 0.320E+00 -.296E-03 -.263E-03 0.906E-04
-.160E+03 0.639E+02 0.377E+02 0.164E+03 -.640E+02 -.377E+02 -.377E+01 0.660E-02 0.104E+00 0.218E-03 0.325E-03 -.284E-03
0.995E+02 -.575E+02 -.137E+03 -.102E+03 0.600E+02 0.140E+03 0.192E+01 -.283E+01 -.238E+01 -.106E-03 0.496E-04 0.606E-04
-.516E+02 -.144E+03 0.502E+02 0.526E+02 0.148E+03 -.509E+02 -.111E+01 -.344E+01 0.673E+00 -.446E-04 -.185E-03 -.789E-05
0.615E+01 0.450E+02 -.217E+02 -.595E+01 -.477E+02 0.231E+02 -.189E+00 0.278E+01 -.148E+01 -.418E-04 -.523E-04 -.163E-04
0.445E+02 0.152E+02 0.272E+02 -.469E+02 -.151E+02 -.290E+02 0.245E+01 -.103E+00 0.190E+01 -.487E-04 -.429E-04 0.170E-04
-.307E+02 0.265E+02 0.366E+02 0.320E+02 -.281E+02 -.390E+02 -.132E+01 0.158E+01 0.242E+01 0.534E-04 -.545E-04 -.395E-05
-.457E+02 0.115E+01 -.270E+02 0.478E+02 -.645E+00 0.293E+02 -.209E+01 -.530E+00 -.227E+01 0.547E-04 -.267E-04 -.260E-04
0.496E+02 -.841E+01 -.138E+02 -.527E+02 0.858E+01 0.138E+02 0.311E+01 -.204E+00 -.594E-01 -.312E-05 -.110E-04 -.830E-06
-.708E+01 -.168E+02 -.475E+02 0.841E+01 0.176E+02 0.505E+02 -.130E+01 -.809E+00 -.285E+01 -.148E-04 0.108E-04 -.285E-05
0.250E+02 -.303E+02 0.226E+02 -.278E+02 0.317E+02 -.233E+02 0.275E+01 -.129E+01 0.744E+00 0.343E-04 0.405E-04 0.201E-04
-.294E+02 -.192E+02 0.313E+02 0.316E+02 0.198E+02 -.337E+02 -.210E+01 -.570E+00 0.226E+01 -.115E-05 0.466E-04 0.314E-05
-.257E+02 -.291E+02 -.231E+02 0.268E+02 0.303E+02 0.259E+02 -.111E+01 -.120E+01 -.267E+01 -.224E-04 0.496E-04 -.346E-04
0.585E+02 -.870E+02 0.239E+02 -.631E+02 0.937E+02 -.263E+02 0.454E+01 -.664E+01 0.232E+01 -.230E-04 0.837E-04 0.222E-05
-----------------------------------------------------------------------------------------------
0.224E+02 -.268E+02 -.870E+01 -.284E-13 -.853E-13 0.320E-13 -.224E+02 0.268E+02 0.869E+01 -.451E-03 -.551E-04 -.125E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62373 2.52194 4.90711 -0.136735 -0.033566 0.061961
5.24967 4.89815 3.79481 0.023288 -0.003867 -0.066671
3.13425 3.51538 6.95826 -0.056123 0.246658 -0.098563
3.25247 6.04671 6.03489 0.142542 0.064808 -0.136718
3.26364 2.34641 5.81162 -0.012227 -0.030381 -0.091625
5.82540 3.46561 4.31759 0.182380 -0.166742 0.064677
2.65705 5.07489 7.22729 -0.100837 -0.354597 0.262890
5.51351 6.52238 3.71489 -0.202875 -0.005136 -0.011953
3.34959 1.03006 6.50839 0.010032 0.096556 -0.028595
2.07916 2.39775 4.89649 0.083542 0.003095 0.061291
6.44345 2.72655 3.18263 -0.043352 0.016765 0.000007
6.82287 3.71941 5.39616 0.024018 -0.024446 0.050092
1.16746 5.17892 7.24684 0.009358 -0.037444 -0.012800
3.24530 5.44638 8.53163 0.032808 0.016094 0.135027
4.21125 7.14929 3.36657 -0.006340 0.116870 -0.007630
6.50567 6.79126 2.64648 0.110625 0.057989 -0.176708
6.04917 7.08762 4.98280 -0.006331 -0.039363 0.104673
2.70722 6.80647 5.78615 -0.053773 0.076706 -0.109355
-----------------------------------------------------------------------------------
total drift: 0.004985 -0.027708 -0.005493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3639928920 eV
energy without entropy= -90.3899111886 energy(sigma->0) = -90.37263232
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.217
2 1.235 2.977 0.005 4.217
3 1.237 2.968 0.005 4.210
4 1.244 2.954 0.011 4.208
5 0.670 0.953 0.305 1.928
6 0.670 0.964 0.315 1.949
7 0.675 0.963 0.299 1.937
8 0.688 0.982 0.205 1.875
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.155
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.230
User time (sec): 160.258
System time (sec): 0.972
Elapsed time (sec): 161.428
Maximum memory used (kb): 895600.
Average memory used (kb): N/A
Minor page faults: 154216
Major page faults: 0
Voluntary context switches: 4142