iterations/neb0_image02_iter275_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 09:20:20
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 0.455 0.268 0.487- 5 1.64 6 1.64
2 0.536 0.494 0.365- 6 1.64 8 1.65
3 0.311 0.358 0.698- 5 1.64 7 1.65
4 0.254 0.612 0.609- 18 0.96 7 1.67
5 0.326 0.241 0.583- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.584 0.350 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.240 0.503 0.734- 13 1.49 14 1.49 3 1.65 4 1.67
8 0.565 0.656 0.356- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.347 0.111 0.652- 5 1.49
10 0.204 0.238 0.496- 5 1.50
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.374 0.538- 6 1.49
13 0.094 0.484 0.754- 7 1.49
14 0.311 0.553 0.855- 7 1.49
15 0.439 0.721 0.314- 8 1.48
16 0.674 0.685 0.258- 8 1.49
17 0.604 0.708 0.491- 8 1.50
18 0.341 0.649 0.594- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.455191980 0.268114270 0.486695900
0.536231910 0.494126950 0.365430110
0.311475530 0.357782960 0.697545870
0.253559310 0.612433840 0.609253230
0.325553980 0.241216810 0.582921940
0.584183280 0.350090420 0.427633630
0.240377450 0.502662120 0.733997590
0.565323400 0.655805800 0.356402630
0.347331280 0.110760290 0.651505980
0.203556470 0.238000460 0.496403240
0.642465930 0.268065390 0.318292190
0.681832970 0.374302220 0.538062810
0.094091590 0.483639310 0.754061420
0.311031850 0.552854210 0.855354200
0.438797900 0.720666120 0.314105810
0.673907490 0.684770970 0.258312380
0.604162220 0.708244160 0.491466410
0.341011890 0.648981910 0.593612370
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)
0.45519198 0.26811427 0.48669590
0.53623191 0.49412695 0.36543011
0.31147553 0.35778296 0.69754587
0.25355931 0.61243384 0.60925323
0.32555398 0.24121681 0.58292194
0.58418328 0.35009042 0.42763363
0.24037745 0.50266212 0.73399759
0.56532340 0.65580580 0.35640263
0.34733128 0.11076029 0.65150598
0.20355647 0.23800046 0.49640324
0.64246593 0.26806539 0.31829219
0.68183297 0.37430222 0.53806281
0.09409159 0.48363931 0.75406142
0.31103185 0.55285421 0.85535420
0.43879790 0.72066612 0.31410581
0.67390749 0.68477097 0.25831238
0.60416222 0.70824416 0.49146641
0.34101189 0.64898191 0.59361237
position of ions in cartesian coordinates (Angst):
4.55191980 2.68114270 4.86695900
5.36231910 4.94126950 3.65430110
3.11475530 3.57782960 6.97545870
2.53559310 6.12433840 6.09253230
3.25553980 2.41216810 5.82921940
5.84183280 3.50090420 4.27633630
2.40377450 5.02662120 7.33997590
5.65323400 6.55805800 3.56402630
3.47331280 1.10760290 6.51505980
2.03556470 2.38000460 4.96403240
6.42465930 2.68065390 3.18292190
6.81832970 3.74302220 5.38062810
0.94091590 4.83639310 7.54061420
3.11031850 5.52854210 8.55354200
4.38797900 7.20666120 3.14105810
6.73907490 6.84770970 2.58312380
6.04162220 7.08244160 4.91466410
3.41011890 6.48981910 5.93612370
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4067 (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) : 0.3654745E+03 (-0.1429586E+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 = 825.38621900
-Hartree energ DENC = -2620.37525993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77957722
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00924639
eigenvalues EBANDS = -272.03156877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.47453912 eV
energy without entropy = 365.48378551 energy(sigma->0) = 365.47762125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3640106E+03 (-0.3524174E+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 = 825.38621900
-Hartree energ DENC = -2620.37525993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77957722
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146418
eigenvalues EBANDS = -636.05287297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.46394549 eV
energy without entropy = 1.46248131 energy(sigma->0) = 1.46345743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9706226E+02 (-0.9672908E+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 = 825.38621900
-Hartree energ DENC = -2620.37525993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77957722
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02184804
eigenvalues EBANDS = -733.13551433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59831200 eV
energy without entropy = -95.62016004 energy(sigma->0) = -95.60559468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4627755E+01 (-0.4616846E+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 = 825.38621900
-Hartree energ DENC = -2620.37525993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77957722
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02738116
eigenvalues EBANDS = -737.76880249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22606705 eV
energy without entropy = -100.25344821 energy(sigma->0) = -100.23519410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9197244E-01 (-0.9193851E-01)
number of electron 49.9999931 magnetization
augmentation part 2.6718557 magnetization
Broyden mixing:
rms(total) = 0.22171E+01 rms(broyden)= 0.22161E+01
rms(prec ) = 0.27294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2620.37525993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77957722
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02704830
eigenvalues EBANDS = -737.86044207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31803948 eV
energy without entropy = -100.34508779 energy(sigma->0) = -100.32705558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8661913E+01 (-0.3100773E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1078878 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2723.50002024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56555057
PAW double counting = 3096.23466496 -3034.64345513
entropy T*S EENTRO = 0.02611888
eigenvalues EBANDS = -631.36035574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65612651 eV
energy without entropy = -91.68224539 energy(sigma->0) = -91.66483280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8115965E+00 (-0.1815247E+00)
number of electron 49.9999944 magnetization
augmentation part 2.0198245 magnetization
Broyden mixing:
rms(total) = 0.48449E+00 rms(broyden)= 0.48442E+00
rms(prec ) = 0.59009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
1.1443 1.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2749.60281355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65654427
PAW double counting = 4711.32033129 -4649.83394155
entropy T*S EENTRO = 0.02301734
eigenvalues EBANDS = -606.42903805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84453006 eV
energy without entropy = -90.86754740 energy(sigma->0) = -90.85220250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3776886E+00 (-0.5465079E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0429248 magnetization
Broyden mixing:
rms(total) = 0.17003E+00 rms(broyden)= 0.17002E+00
rms(prec ) = 0.22971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1971 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2764.27686000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88470920
PAW double counting = 5411.42772657 -5349.93917607
entropy T*S EENTRO = 0.02033939
eigenvalues EBANDS = -592.60495075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46684147 eV
energy without entropy = -90.48718086 energy(sigma->0) = -90.47362126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8422503E-01 (-0.1347275E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0465035 magnetization
Broyden mixing:
rms(total) = 0.42663E-01 rms(broyden)= 0.42640E-01
rms(prec ) = 0.83319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.4090 1.1072 1.1072 1.5407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2780.12032245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92201021
PAW double counting = 5717.02756897 -5655.59356890
entropy T*S EENTRO = 0.01926421
eigenvalues EBANDS = -577.65893866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38261643 eV
energy without entropy = -90.40188064 energy(sigma->0) = -90.38903784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3923052E-02 (-0.4990924E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0355740 magnetization
Broyden mixing:
rms(total) = 0.33174E-01 rms(broyden)= 0.33159E-01
rms(prec ) = 0.54281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.2388 2.2388 0.9271 1.1298 1.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2788.82247305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30060910
PAW double counting = 5755.67942223 -5694.26095405
entropy T*S EENTRO = 0.01835463
eigenvalues EBANDS = -569.31502244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37869338 eV
energy without entropy = -90.39704800 energy(sigma->0) = -90.38481159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3872205E-02 (-0.8945206E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0394462 magnetization
Broyden mixing:
rms(total) = 0.11559E-01 rms(broyden)= 0.11556E-01
rms(prec ) = 0.30628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.6442 2.0084 1.0098 1.1829 1.2093 1.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2789.06823208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21401761
PAW double counting = 5697.86124845 -5636.40708365
entropy T*S EENTRO = 0.01808876
eigenvalues EBANDS = -569.02197488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38256558 eV
energy without entropy = -90.40065434 energy(sigma->0) = -90.38859517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3092664E-02 (-0.6882480E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0428830 magnetization
Broyden mixing:
rms(total) = 0.13969E-01 rms(broyden)= 0.13961E-01
rms(prec ) = 0.24069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.6206 2.6206 1.1444 1.1444 0.9741 1.0185 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2791.60552471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29640751
PAW double counting = 5700.97296617 -5639.50869847
entropy T*S EENTRO = 0.01764734
eigenvalues EBANDS = -566.57982628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38565825 eV
energy without entropy = -90.40330559 energy(sigma->0) = -90.39154069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2272353E-02 (-0.1962635E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0406188 magnetization
Broyden mixing:
rms(total) = 0.81052E-02 rms(broyden)= 0.81028E-02
rms(prec ) = 0.15152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6035
3.0828 2.5373 1.9321 0.9417 1.0913 1.0913 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2792.57717665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29594041
PAW double counting = 5687.49358632 -5626.02796872
entropy T*S EENTRO = 0.01752586
eigenvalues EBANDS = -565.61120801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38793060 eV
energy without entropy = -90.40545646 energy(sigma->0) = -90.39377255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3263737E-02 (-0.1650968E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0390240 magnetization
Broyden mixing:
rms(total) = 0.80167E-02 rms(broyden)= 0.80136E-02
rms(prec ) = 0.11300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
4.2096 2.4199 2.4199 1.1608 1.1608 1.0697 0.8838 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2794.08084759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33729850
PAW double counting = 5698.23947735 -5636.77383160
entropy T*S EENTRO = 0.01731132
eigenvalues EBANDS = -564.15197252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39119434 eV
energy without entropy = -90.40850566 energy(sigma->0) = -90.39696478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1447507E-02 (-0.2647296E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0383994 magnetization
Broyden mixing:
rms(total) = 0.65287E-02 rms(broyden)= 0.65281E-02
rms(prec ) = 0.89616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.6924 2.4962 2.4962 1.0455 1.0455 1.1410 1.1410 1.1334 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2794.56541529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34852449
PAW double counting = 5699.19894944 -5637.73464818
entropy T*S EENTRO = 0.01722306
eigenvalues EBANDS = -563.67864557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39264185 eV
energy without entropy = -90.40986491 energy(sigma->0) = -90.39838287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1318683E-02 (-0.1276248E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0406820 magnetization
Broyden mixing:
rms(total) = 0.37626E-02 rms(broyden)= 0.37552E-02
rms(prec ) = 0.53136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8111
5.8466 2.7302 2.5634 1.7094 1.0388 1.0388 1.1105 1.1105 0.9487 0.9487
0.8759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2794.46272874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33246554
PAW double counting = 5692.51535317 -5631.04694275
entropy T*S EENTRO = 0.01724602
eigenvalues EBANDS = -563.77072395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39396053 eV
energy without entropy = -90.41120655 energy(sigma->0) = -90.39970920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7523096E-03 (-0.1507405E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0406536 magnetization
Broyden mixing:
rms(total) = 0.36480E-02 rms(broyden)= 0.36478E-02
rms(prec ) = 0.45649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8129
6.2130 2.9452 2.3739 2.0982 1.0155 1.0155 1.1382 1.1382 0.9653 0.9653
0.9809 0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2794.51407746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33041901
PAW double counting = 5692.88884720 -5631.42136927
entropy T*S EENTRO = 0.01726572
eigenvalues EBANDS = -563.71716822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39471284 eV
energy without entropy = -90.41197856 energy(sigma->0) = -90.40046808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3432583E-03 (-0.5843105E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0407420 magnetization
Broyden mixing:
rms(total) = 0.26002E-02 rms(broyden)= 0.26000E-02
rms(prec ) = 0.32937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9388
6.8957 3.5250 2.4576 2.4021 1.7982 1.0699 1.0699 1.1214 1.1214 0.9883
0.9883 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2794.45767110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32522164
PAW double counting = 5693.48435240 -5632.01597084
entropy T*S EENTRO = 0.01724237
eigenvalues EBANDS = -563.76960076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39505610 eV
energy without entropy = -90.41229847 energy(sigma->0) = -90.40080355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2250228E-03 (-0.1525788E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0397896 magnetization
Broyden mixing:
rms(total) = 0.10120E-02 rms(broyden)= 0.10089E-02
rms(prec ) = 0.12541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9216
7.2585 3.9687 2.5838 2.2784 1.7095 1.0570 1.0570 1.0861 1.0861 1.0976
1.0976 0.9810 0.8785 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2794.53383613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33056721
PAW double counting = 5698.40914748 -5636.94218042
entropy T*S EENTRO = 0.01722680
eigenvalues EBANDS = -563.69757625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39528112 eV
energy without entropy = -90.41250792 energy(sigma->0) = -90.40102339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.3059616E-04 (-0.1886964E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0398389 magnetization
Broyden mixing:
rms(total) = 0.10899E-02 rms(broyden)= 0.10898E-02
rms(prec ) = 0.13138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8982
7.4356 3.9706 2.5985 2.3010 1.0973 1.0973 1.5119 1.5119 1.1701 1.1701
1.0858 1.0858 0.8923 0.8292 0.7160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2794.51647504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32965987
PAW double counting = 5697.45235139 -5635.98522526
entropy T*S EENTRO = 0.01724525
eigenvalues EBANDS = -563.71423812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39531172 eV
energy without entropy = -90.41255697 energy(sigma->0) = -90.40106013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3224865E-04 (-0.9196000E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0399381 magnetization
Broyden mixing:
rms(total) = 0.71570E-03 rms(broyden)= 0.71556E-03
rms(prec ) = 0.90692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
7.4926 4.1224 2.6485 2.6485 1.9440 1.5611 1.0900 1.0900 1.0439 1.0439
1.0944 1.0944 0.9087 0.8269 0.8162 0.8162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2794.50853762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32941886
PAW double counting = 5695.97151887 -5634.50439167
entropy T*S EENTRO = 0.01725920
eigenvalues EBANDS = -563.72198180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39534396 eV
energy without entropy = -90.41260316 energy(sigma->0) = -90.40109703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1333181E-04 (-0.7788138E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0399831 magnetization
Broyden mixing:
rms(total) = 0.29178E-03 rms(broyden)= 0.29149E-03
rms(prec ) = 0.36091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8831
7.6593 4.4184 2.6903 2.6903 2.0450 1.6175 1.1075 1.1075 1.0619 1.0619
1.1181 1.1181 0.9394 0.9394 0.8806 0.8806 0.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2794.50047806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32911061
PAW double counting = 5695.50430403 -5634.03706631
entropy T*S EENTRO = 0.01724887
eigenvalues EBANDS = -563.72984664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39535730 eV
energy without entropy = -90.41260617 energy(sigma->0) = -90.40110692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2079595E-05 (-0.3604169E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0399831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.38621900
-Hartree energ DENC = -2794.49890145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32903091
PAW double counting = 5695.65358305 -5634.18625418
entropy T*S EENTRO = 0.01724181
eigenvalues EBANDS = -563.73142972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39535938 eV
energy without entropy = -90.41260119 energy(sigma->0) = -90.40110665
--------------------------------------------------------------------------------------------------------
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 -79.6858 2 -79.7442 3 -79.6360 4 -79.6217 5 -93.0857
6 -93.1480 7 -93.0243 8 -92.8613 9 -39.5994 10 -39.5714
11 -39.6614 12 -39.6647 13 -39.6819 14 -39.6239 15 -39.8232
16 -39.8470 17 -39.8486 18 -44.0845
E-fermi : -5.8042 XC(G=0): -2.6802 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2161 2.00000
2 -24.0303 2.00000
3 -23.6951 2.00000
4 -23.3404 2.00000
5 -14.1256 2.00000
6 -13.3535 2.00000
7 -12.6086 2.00000
8 -11.6097 2.00000
9 -10.5659 2.00000
10 -9.7075 2.00000
11 -9.4707 2.00000
12 -9.2714 2.00000
13 -9.0204 2.00000
14 -8.6686 2.00000
15 -8.4524 2.00000
16 -8.2166 2.00000
17 -7.9728 2.00000
18 -7.6939 2.00000
19 -7.1527 2.00000
20 -6.8351 2.00000
21 -6.7566 2.00000
22 -6.5622 2.00000
23 -6.3697 2.00047
24 -6.1939 2.01880
25 -5.9633 1.97792
26 -0.1383 0.00000
27 0.0972 0.00000
28 0.5180 0.00000
29 0.6010 0.00000
30 0.6885 0.00000
31 1.0898 0.00000
32 1.3952 0.00000
33 1.4762 0.00000
34 1.5585 0.00000
35 1.7071 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2165 2.00000
2 -24.0308 2.00000
3 -23.6956 2.00000
4 -23.3409 2.00000
5 -14.1259 2.00000
6 -13.3539 2.00000
7 -12.6091 2.00000
8 -11.6100 2.00000
9 -10.5656 2.00000
10 -9.7071 2.00000
11 -9.4735 2.00000
12 -9.2716 2.00000
13 -9.0200 2.00000
14 -8.6691 2.00000
15 -8.4528 2.00000
16 -8.2159 2.00000
17 -7.9736 2.00000
18 -7.6949 2.00000
19 -7.1554 2.00000
20 -6.8364 2.00000
21 -6.7571 2.00000
22 -6.5632 2.00000
23 -6.3726 2.00044
24 -6.1876 2.02072
25 -5.9692 1.99243
26 -0.1027 0.00000
27 0.1797 0.00000
28 0.5522 0.00000
29 0.6206 0.00000
30 0.7357 0.00000
31 0.8727 0.00000
32 1.2552 0.00000
33 1.4362 0.00000
34 1.5850 0.00000
35 1.6962 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2165 2.00000
2 -24.0308 2.00000
3 -23.6957 2.00000
4 -23.3408 2.00000
5 -14.1256 2.00000
6 -13.3538 2.00000
7 -12.6098 2.00000
8 -11.6102 2.00000
9 -10.5637 2.00000
10 -9.7097 2.00000
11 -9.4711 2.00000
12 -9.2725 2.00000
13 -9.0204 2.00000
14 -8.6677 2.00000
15 -8.4527 2.00000
16 -8.2190 2.00000
17 -7.9766 2.00000
18 -7.6926 2.00000
19 -7.1528 2.00000
20 -6.8381 2.00000
21 -6.7586 2.00000
22 -6.5647 2.00000
23 -6.3666 2.00051
24 -6.1955 2.01836
25 -5.9596 1.96789
26 -0.1246 0.00000
27 0.2010 0.00000
28 0.5015 0.00000
29 0.5939 0.00000
30 0.8381 0.00000
31 1.0043 0.00000
32 1.0235 0.00000
33 1.3927 0.00000
34 1.5555 0.00000
35 1.6757 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2166 2.00000
2 -24.0308 2.00000
3 -23.6956 2.00000
4 -23.3408 2.00000
5 -14.1259 2.00000
6 -13.3536 2.00000
7 -12.6092 2.00000
8 -11.6103 2.00000
9 -10.5659 2.00000
10 -9.7082 2.00000
11 -9.4711 2.00000
12 -9.2732 2.00000
13 -9.0192 2.00000
14 -8.6686 2.00000
15 -8.4530 2.00000
16 -8.2178 2.00000
17 -7.9740 2.00000
18 -7.6940 2.00000
19 -7.1542 2.00000
20 -6.8346 2.00000
21 -6.7571 2.00000
22 -6.5629 2.00000
23 -6.3710 2.00046
24 -6.1950 2.01850
25 -5.9639 1.97935
26 -0.1107 0.00000
27 0.1779 0.00000
28 0.5042 0.00000
29 0.5837 0.00000
30 0.7553 0.00000
31 0.9998 0.00000
32 1.1685 0.00000
33 1.3994 0.00000
34 1.5395 0.00000
35 1.6631 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2165 2.00000
2 -24.0308 2.00000
3 -23.6955 2.00000
4 -23.3408 2.00000
5 -14.1256 2.00000
6 -13.3537 2.00000
7 -12.6099 2.00000
8 -11.6100 2.00000
9 -10.5631 2.00000
10 -9.7088 2.00000
11 -9.4736 2.00000
12 -9.2723 2.00000
13 -9.0195 2.00000
14 -8.6676 2.00000
15 -8.4527 2.00000
16 -8.2179 2.00000
17 -7.9767 2.00000
18 -7.6929 2.00000
19 -7.1547 2.00000
20 -6.8385 2.00000
21 -6.7582 2.00000
22 -6.5646 2.00000
23 -6.3685 2.00049
24 -6.1885 2.02043
25 -5.9649 1.98200
26 -0.0859 0.00000
27 0.2407 0.00000
28 0.5365 0.00000
29 0.6708 0.00000
30 0.8117 0.00000
31 0.9512 0.00000
32 1.1625 0.00000
33 1.2862 0.00000
34 1.4616 0.00000
35 1.5674 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2165 2.00000
2 -24.0307 2.00000
3 -23.6957 2.00000
4 -23.3407 2.00000
5 -14.1257 2.00000
6 -13.3534 2.00000
7 -12.6100 2.00000
8 -11.6104 2.00000
9 -10.5633 2.00000
10 -9.7100 2.00000
11 -9.4711 2.00000
12 -9.2739 2.00000
13 -9.0187 2.00000
14 -8.6668 2.00000
15 -8.4530 2.00000
16 -8.2197 2.00000
17 -7.9773 2.00000
18 -7.6921 2.00000
19 -7.1534 2.00000
20 -6.8366 2.00000
21 -6.7584 2.00000
22 -6.5647 2.00000
23 -6.3671 2.00051
24 -6.1960 2.01821
25 -5.9593 1.96720
26 -0.1059 0.00000
27 0.2387 0.00000
28 0.5609 0.00000
29 0.6253 0.00000
30 0.7996 0.00000
31 0.9796 0.00000
32 1.1172 0.00000
33 1.2432 0.00000
34 1.4786 0.00000
35 1.6533 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2165 2.00000
2 -24.0307 2.00000
3 -23.6956 2.00000
4 -23.3408 2.00000
5 -14.1260 2.00000
6 -13.3536 2.00000
7 -12.6093 2.00000
8 -11.6101 2.00000
9 -10.5653 2.00000
10 -9.7073 2.00000
11 -9.4734 2.00000
12 -9.2729 2.00000
13 -9.0184 2.00000
14 -8.6682 2.00000
15 -8.4530 2.00000
16 -8.2168 2.00000
17 -7.9740 2.00000
18 -7.6942 2.00000
19 -7.1562 2.00000
20 -6.8351 2.00000
21 -6.7570 2.00000
22 -6.5631 2.00000
23 -6.3731 2.00043
24 -6.1876 2.02071
25 -5.9694 1.99276
26 -0.0834 0.00000
27 0.2292 0.00000
28 0.5884 0.00000
29 0.6313 0.00000
30 0.7704 0.00000
31 0.9873 0.00000
32 1.1996 0.00000
33 1.3017 0.00000
34 1.4243 0.00000
35 1.6164 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2160 2.00000
2 -24.0305 2.00000
3 -23.6952 2.00000
4 -23.3404 2.00000
5 -14.1256 2.00000
6 -13.3532 2.00000
7 -12.6099 2.00000
8 -11.6098 2.00000
9 -10.5625 2.00000
10 -9.7088 2.00000
11 -9.4733 2.00000
12 -9.2732 2.00000
13 -9.0176 2.00000
14 -8.6663 2.00000
15 -8.4526 2.00000
16 -8.2182 2.00000
17 -7.9771 2.00000
18 -7.6918 2.00000
19 -7.1549 2.00000
20 -6.8367 2.00000
21 -6.7576 2.00000
22 -6.5641 2.00000
23 -6.3687 2.00049
24 -6.1880 2.02057
25 -5.9643 1.98035
26 -0.0607 0.00000
27 0.2724 0.00000
28 0.5163 0.00000
29 0.6802 0.00000
30 0.9137 0.00000
31 1.0664 0.00000
32 1.1171 0.00000
33 1.2912 0.00000
34 1.3459 0.00000
35 1.5274 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
13.682 -16.765 -0.027 -0.018 0.000 0.034 0.023 -0.000
-16.765 20.571 0.035 0.023 -0.000 -0.044 -0.029 0.000
-0.027 0.035 -10.245 0.025 -0.048 12.654 -0.034 0.064
-0.018 0.023 0.025 -10.260 0.069 -0.034 12.675 -0.092
0.000 -0.000 -0.048 0.069 -10.332 0.064 -0.092 12.771
0.034 -0.044 12.654 -0.034 0.064 -15.549 0.045 -0.086
0.023 -0.029 -0.034 12.675 -0.092 0.045 -15.577 0.124
-0.000 0.000 0.064 -0.092 12.771 -0.086 0.124 -15.707
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.094 0.063 -0.002 0.038 0.025 -0.001
0.582 0.140 0.088 0.058 -0.001 0.017 0.012 -0.000
0.094 0.088 2.274 -0.051 0.097 0.280 -0.035 0.066
0.063 0.058 -0.051 2.317 -0.139 -0.034 0.303 -0.095
-0.002 -0.001 0.097 -0.139 2.452 0.066 -0.095 0.400
0.038 0.017 0.280 -0.034 0.066 0.039 -0.010 0.019
0.025 0.012 -0.035 0.303 -0.095 -0.010 0.046 -0.027
-0.001 -0.000 0.066 -0.095 0.400 0.019 -0.027 0.074
------------------------ 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 21.01060 816.77348 -12.39994 10.06169 -158.28272 -606.64789
Hartree 750.06830 1281.48976 762.94495 -23.46790 -91.18000 -425.57025
E(xc) -204.06569 -203.55287 -204.29966 0.14923 -0.18700 -0.35603
Local -1344.08358 -2658.59086 -1342.75281 23.70292 241.04017 1015.31921
n-local 16.83275 16.29959 16.19268 0.30252 -0.14828 -0.41782
augment 6.80998 6.85445 8.03047 -0.60717 0.42109 0.70110
Kinetic 742.91491 730.16073 761.28324 -10.12069 8.43406 16.77616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9796790 -3.0326629 -3.4680088 0.0205973 0.0973033 -0.1955181
in kB -4.7739741 -4.8588637 -5.5563651 0.0330005 0.1558971 -0.3132547
external PRESSURE = -5.0630676 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
-----------------------------------------------------------------------------------------------
-.310E+02 0.150E+03 0.589E+02 0.311E+02 -.161E+03 -.664E+02 0.128E-01 0.112E+02 0.742E+01 -.431E-04 0.183E-04 0.679E-03
-.164E+02 -.431E+02 0.122E+03 0.984E+00 0.392E+02 -.133E+03 0.155E+02 0.384E+01 0.108E+02 0.511E-03 0.281E-03 0.325E-03
0.146E+02 0.696E+02 -.159E+03 -.370E+01 -.742E+02 0.174E+03 -.110E+02 0.470E+01 -.157E+02 0.158E-03 -.508E-03 0.204E-03
0.112E+03 -.154E+03 0.468E+02 -.147E+03 0.160E+03 -.638E+02 0.347E+02 -.581E+01 0.173E+02 -.576E-03 0.687E-03 0.139E-03
0.922E+02 0.146E+03 -.831E+00 -.947E+02 -.149E+03 0.575E+00 0.236E+01 0.254E+01 0.162E+00 -.374E-03 -.115E-03 0.721E-03
-.154E+03 0.658E+02 0.280E+02 0.157E+03 -.668E+02 -.279E+02 -.393E+01 0.862E+00 -.115E-01 0.590E-03 -.421E-03 0.284E-03
0.866E+02 -.452E+02 -.140E+03 -.878E+02 0.468E+02 0.142E+03 0.133E+01 -.159E+01 -.249E+01 0.893E-05 0.391E-03 -.432E-03
-.486E+02 -.142E+03 0.436E+02 0.487E+02 0.145E+03 -.437E+02 -.331E-01 -.300E+01 0.162E+00 0.760E-04 0.845E-03 -.743E-05
0.142E+01 0.456E+02 -.216E+02 -.977E+00 -.483E+02 0.231E+02 -.465E+00 0.278E+01 -.145E+01 -.534E-04 -.627E-04 0.742E-04
0.436E+02 0.176E+02 0.257E+02 -.461E+02 -.177E+02 -.274E+02 0.254E+01 0.759E-01 0.182E+01 -.315E-04 -.422E-04 0.110E-03
-.291E+02 0.291E+02 0.347E+02 0.304E+02 -.309E+02 -.370E+02 -.125E+01 0.177E+01 0.236E+01 0.473E-04 -.898E-04 -.289E-04
-.431E+02 0.132E+01 -.279E+02 0.451E+02 -.824E+00 0.302E+02 -.204E+01 -.488E+00 -.231E+01 0.393E-04 -.320E-04 0.808E-04
0.476E+02 0.702E+00 -.190E+02 -.507E+02 -.107E+01 0.194E+02 0.313E+01 0.401E+00 -.430E+00 -.467E-04 0.236E-04 0.110E-04
-.103E+02 -.190E+02 -.444E+02 0.118E+02 0.201E+02 0.470E+02 -.149E+01 -.106E+01 -.256E+01 -.128E-06 0.623E-04 0.127E-04
0.240E+02 -.293E+02 0.207E+02 -.268E+02 0.307E+02 -.217E+02 0.272E+01 -.137E+01 0.913E+00 0.355E-04 0.804E-04 0.215E-04
-.301E+02 -.188E+02 0.279E+02 0.324E+02 0.194E+02 -.300E+02 -.227E+01 -.610E+00 0.206E+01 -.131E-04 0.879E-04 -.352E-04
-.201E+02 -.278E+02 -.255E+02 0.210E+02 0.289E+02 0.281E+02 -.817E+00 -.108E+01 -.272E+01 -.406E-04 0.748E-04 0.214E-04
-.711E+02 -.564E+02 0.124E+02 0.793E+02 0.601E+02 -.141E+02 -.771E+01 -.342E+01 0.159E+01 -.591E-03 -.137E-03 0.146E-03
-----------------------------------------------------------------------------------------------
-.312E+02 -.979E+01 -.169E+02 0.284E-13 0.497E-13 0.107E-13 0.312E+02 0.978E+01 0.169E+02 -.304E-03 0.114E-02 0.233E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55192 2.68114 4.86696 0.137888 0.077542 -0.097834
5.36232 4.94127 3.65430 0.046002 -0.091345 0.005055
3.11476 3.57783 6.97546 -0.104932 0.160129 0.072638
2.53559 6.12434 6.09253 -0.523817 -0.451725 0.352785
3.25554 2.41217 5.82922 -0.067760 -0.123913 -0.094803
5.84183 3.50090 4.27634 -0.076238 -0.141261 0.073957
2.40377 5.02662 7.33998 0.112771 0.062238 -0.209966
5.65323 6.55806 3.56403 0.009897 0.040580 0.044348
3.47331 1.10760 6.51506 -0.023336 0.069519 0.009496
2.03556 2.38000 4.96403 0.072169 0.020095 0.075012
6.42466 2.68065 3.18292 0.005201 0.007841 0.013305
6.81833 3.74302 5.38063 -0.016261 0.004071 -0.030351
0.94092 4.83639 7.54061 0.074309 0.031264 -0.021948
3.11032 5.52854 8.55354 -0.056347 -0.031066 -0.011251
4.38798 7.20666 3.14106 -0.071736 0.097122 -0.052616
6.73907 6.84771 2.58312 0.001771 0.007896 0.021921
6.04162 7.08244 4.91466 0.007258 -0.011067 -0.038440
3.41012 6.48982 5.93612 0.473160 0.272079 -0.111307
-----------------------------------------------------------------------------------
total drift: -0.017378 -0.012514 0.012652
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3953593758 eV
energy without entropy= -90.4126011883 energy(sigma->0) = -90.40110665
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.235 2.975 0.005 4.214
3 1.237 2.969 0.005 4.211
4 1.247 2.942 0.011 4.200
5 0.670 0.956 0.309 1.935
6 0.669 0.957 0.309 1.935
7 0.675 0.952 0.290 1.917
8 0.688 0.982 0.205 1.875
9 0.152 0.001 0.000 0.153
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 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 162.730
User time (sec): 161.430
System time (sec): 1.300
Elapsed time (sec): 162.951
Maximum memory used (kb): 891256.
Average memory used (kb): N/A
Minor page faults: 152549
Major page faults: 0
Voluntary context switches: 5655