iterations/neb0_image01_iter189_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 05:18:30
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 0.465 0.255 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.352- 6 1.64 8 1.65
3 0.325 0.376 0.673- 5 1.64 7 1.64
4 0.268 0.640 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.259 0.475- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.109 0.494 0.751- 7 1.49
14 0.326 0.541 0.861- 7 1.49
15 0.401 0.678 0.318- 8 1.49
16 0.640 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.677 0.610- 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)
0.464637400 0.255036270 0.477173320
0.556575610 0.476794330 0.352315920
0.324902030 0.376285520 0.673453190
0.268306420 0.639997640 0.627923820
0.327258630 0.251136040 0.566941230
0.597709130 0.336250010 0.426868130
0.255808020 0.513086780 0.733007690
0.537874320 0.640109640 0.362096580
0.327211750 0.124167640 0.644207380
0.210345530 0.259421970 0.474864260
0.666609300 0.250121330 0.327434520
0.684139950 0.367266640 0.544505870
0.109412950 0.494197740 0.751027740
0.326014710 0.541086370 0.861412960
0.400906270 0.677708630 0.317682800
0.639584930 0.707300510 0.276380270
0.556615220 0.685066710 0.504260370
0.356173770 0.677484050 0.609501870
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)
0.46463740 0.25503627 0.47717332
0.55657561 0.47679433 0.35231592
0.32490203 0.37628552 0.67345319
0.26830642 0.63999764 0.62792382
0.32725863 0.25113604 0.56694123
0.59770913 0.33625001 0.42686813
0.25580802 0.51308678 0.73300769
0.53787432 0.64010964 0.36209658
0.32721175 0.12416764 0.64420738
0.21034553 0.25942197 0.47486426
0.66660930 0.25012133 0.32743452
0.68413995 0.36726664 0.54450587
0.10941295 0.49419774 0.75102774
0.32601471 0.54108637 0.86141296
0.40090627 0.67770863 0.31768280
0.63958493 0.70730051 0.27638027
0.55661522 0.68506671 0.50426037
0.35617377 0.67748405 0.60950187
position of ions in cartesian coordinates (Angst):
4.64637400 2.55036270 4.77173320
5.56575610 4.76794330 3.52315920
3.24902030 3.76285520 6.73453190
2.68306420 6.39997640 6.27923820
3.27258630 2.51136040 5.66941230
5.97709130 3.36250010 4.26868130
2.55808020 5.13086780 7.33007690
5.37874320 6.40109640 3.62096580
3.27211750 1.24167640 6.44207380
2.10345530 2.59421970 4.74864260
6.66609300 2.50121330 3.27434520
6.84139950 3.67266640 5.44505870
1.09412950 4.94197740 7.51027740
3.26014710 5.41086370 8.61412960
4.00906270 6.77708630 3.17682800
6.39584930 7.07300510 2.76380270
5.56615220 6.85066710 5.04260370
3.56173770 6.77484050 6.09501870
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
Maximum index for augmentation-charges 4061 (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) : 0.3654592E+03 (-0.1429710E+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 = 838.21052553
-Hartree energ DENC = -2633.05509861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83456869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00093224
eigenvalues EBANDS = -272.25657551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.45917032 eV
energy without entropy = 365.45823808 energy(sigma->0) = 365.45885957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3623029E+03 (-0.3493229E+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 = 838.21052553
-Hartree energ DENC = -2633.05509861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83456869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00259120
eigenvalues EBANDS = -634.56110784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15629695 eV
energy without entropy = 3.15370575 energy(sigma->0) = 3.15543322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9874281E+02 (-0.9839337E+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 = 838.21052553
-Hartree energ DENC = -2633.05509861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83456869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02310371
eigenvalues EBANDS = -733.32442955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58651224 eV
energy without entropy = -95.60961595 energy(sigma->0) = -95.59421348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4626191E+01 (-0.4615353E+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 = 838.21052553
-Hartree energ DENC = -2633.05509861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83456869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03075662
eigenvalues EBANDS = -737.95827394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21270373 eV
energy without entropy = -100.24346035 energy(sigma->0) = -100.22295594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9336435E-01 (-0.9331312E-01)
number of electron 49.9999916 magnetization
augmentation part 2.6720067 magnetization
Broyden mixing:
rms(total) = 0.22200E+01 rms(broyden)= 0.22190E+01
rms(prec ) = 0.27299E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2633.05509861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83456869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03034311
eigenvalues EBANDS = -738.05122479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30606808 eV
energy without entropy = -100.33641119 energy(sigma->0) = -100.31618245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8623941E+01 (-0.3098951E+01)
number of electron 49.9999928 magnetization
augmentation part 2.1084222 magnetization
Broyden mixing:
rms(total) = 0.11647E+01 rms(broyden)= 0.11643E+01
rms(prec ) = 0.12967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2735.93572387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60254373
PAW double counting = 3102.96472691 -3041.37601484
entropy T*S EENTRO = 0.02573870
eigenvalues EBANDS = -631.80907414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68212678 eV
energy without entropy = -91.70786548 energy(sigma->0) = -91.69070635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7995030E+00 (-0.1831832E+00)
number of electron 49.9999930 magnetization
augmentation part 2.0217314 magnetization
Broyden mixing:
rms(total) = 0.48387E+00 rms(broyden)= 0.48380E+00
rms(prec ) = 0.58872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
1.1418 1.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2761.96383804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68677240
PAW double counting = 4720.33359582 -4658.85377924
entropy T*S EENTRO = 0.02439621
eigenvalues EBANDS = -606.95544766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88262380 eV
energy without entropy = -90.90702000 energy(sigma->0) = -90.89075587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3744124E+00 (-0.5507157E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0446646 magnetization
Broyden mixing:
rms(total) = 0.16706E+00 rms(broyden)= 0.16704E+00
rms(prec ) = 0.22611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2000 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2776.79051608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92415529
PAW double counting = 5436.45880057 -5374.97955226
entropy T*S EENTRO = 0.02185832
eigenvalues EBANDS = -592.98863397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50821139 eV
energy without entropy = -90.53006971 energy(sigma->0) = -90.51549750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8214588E-01 (-0.1313012E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0480444 magnetization
Broyden mixing:
rms(total) = 0.42304E-01 rms(broyden)= 0.42281E-01
rms(prec ) = 0.83221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
2.3883 1.1101 1.1101 1.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2792.49801018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94357531
PAW double counting = 5739.97399217 -5678.54980930
entropy T*S EENTRO = 0.02065895
eigenvalues EBANDS = -578.16214917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42606551 eV
energy without entropy = -90.44672445 energy(sigma->0) = -90.43295182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4509001E-02 (-0.4724162E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0370605 magnetization
Broyden mixing:
rms(total) = 0.32439E-01 rms(broyden)= 0.32424E-01
rms(prec ) = 0.54135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
2.2568 2.2568 0.9313 1.1343 1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2801.04781159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31212990
PAW double counting = 5777.37849562 -5715.96974078
entropy T*S EENTRO = 0.01985870
eigenvalues EBANDS = -569.96016508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42155651 eV
energy without entropy = -90.44141521 energy(sigma->0) = -90.42817607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4252478E-02 (-0.8507211E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0411764 magnetization
Broyden mixing:
rms(total) = 0.11568E-01 rms(broyden)= 0.11565E-01
rms(prec ) = 0.30458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.6566 1.9797 1.0042 1.2298 1.2074 1.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2801.60226065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23587125
PAW double counting = 5718.16264452 -5656.71756838
entropy T*S EENTRO = 0.01965583
eigenvalues EBANDS = -569.36982827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42580899 eV
energy without entropy = -90.44546481 energy(sigma->0) = -90.43236093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3170538E-02 (-0.6209737E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0441470 magnetization
Broyden mixing:
rms(total) = 0.13053E-01 rms(broyden)= 0.13045E-01
rms(prec ) = 0.23027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
2.6146 2.6146 0.9566 1.1352 1.1352 1.0596 1.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2804.24778784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32467806
PAW double counting = 5723.93574295 -5662.48256416
entropy T*S EENTRO = 0.01928990
eigenvalues EBANDS = -566.82401516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42897952 eV
energy without entropy = -90.44826943 energy(sigma->0) = -90.43540949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2535036E-02 (-0.1587183E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0421187 magnetization
Broyden mixing:
rms(total) = 0.77002E-02 rms(broyden)= 0.76984E-02
rms(prec ) = 0.14609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
3.2526 2.5816 1.9300 0.9302 1.0906 1.0906 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2805.23340388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32279244
PAW double counting = 5708.99680022 -5647.54173920
entropy T*S EENTRO = 0.01915267
eigenvalues EBANDS = -565.84079354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43151456 eV
energy without entropy = -90.45066723 energy(sigma->0) = -90.43789878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3300049E-02 (-0.1600529E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0407170 magnetization
Broyden mixing:
rms(total) = 0.74815E-02 rms(broyden)= 0.74783E-02
rms(prec ) = 0.10640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6986
4.2932 2.4227 2.4227 1.1584 1.1584 1.0409 0.8791 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2806.69817573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35972233
PAW double counting = 5718.27586275 -5656.82055074
entropy T*S EENTRO = 0.01892073
eigenvalues EBANDS = -564.41627068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43481461 eV
energy without entropy = -90.45373534 energy(sigma->0) = -90.44112152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1423062E-02 (-0.2744286E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0400573 magnetization
Broyden mixing:
rms(total) = 0.56307E-02 rms(broyden)= 0.56300E-02
rms(prec ) = 0.79421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
4.7630 2.4948 2.4948 1.0658 1.0658 1.1176 1.1176 1.0946 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2807.15109483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37195740
PAW double counting = 5720.23672838 -5658.78314182
entropy T*S EENTRO = 0.01882826
eigenvalues EBANDS = -563.97519177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43623767 eV
energy without entropy = -90.45506593 energy(sigma->0) = -90.44251376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1374832E-02 (-0.1176237E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0423505 magnetization
Broyden mixing:
rms(total) = 0.40276E-02 rms(broyden)= 0.40212E-02
rms(prec ) = 0.56120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
5.7331 2.6965 2.6965 1.7088 1.0391 1.0391 1.1013 1.1013 0.9956 0.9956
0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2807.03569566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35563065
PAW double counting = 5713.95501868 -5652.49729492
entropy T*S EENTRO = 0.01887577
eigenvalues EBANDS = -564.07982375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43761250 eV
energy without entropy = -90.45648827 energy(sigma->0) = -90.44390443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.8125067E-03 (-0.1576177E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0421686 magnetization
Broyden mixing:
rms(total) = 0.34097E-02 rms(broyden)= 0.34094E-02
rms(prec ) = 0.42427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8269
6.2687 2.9245 2.2730 2.2730 1.0147 1.0147 1.1029 1.1029 1.0510 1.0510
0.9730 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2807.12385455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35552805
PAW double counting = 5715.01588255 -5653.55956139
entropy T*S EENTRO = 0.01888013
eigenvalues EBANDS = -563.99097654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43842501 eV
energy without entropy = -90.45730514 energy(sigma->0) = -90.44471839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2813735E-03 (-0.5015749E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0422069 magnetization
Broyden mixing:
rms(total) = 0.23986E-02 rms(broyden)= 0.23984E-02
rms(prec ) = 0.30494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9503
6.9888 3.6292 2.5690 2.1508 1.7693 1.0713 1.0713 1.1244 1.1244 1.0359
1.0359 0.8918 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2807.05631804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34998844
PAW double counting = 5714.78690577 -5653.32960642
entropy T*S EENTRO = 0.01883740
eigenvalues EBANDS = -564.05419026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43870638 eV
energy without entropy = -90.45754378 energy(sigma->0) = -90.44498552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2378268E-03 (-0.1304277E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0413375 magnetization
Broyden mixing:
rms(total) = 0.90213E-03 rms(broyden)= 0.89925E-03
rms(prec ) = 0.11296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8967
7.1153 3.9296 2.5970 2.1516 1.6215 1.0555 1.0555 1.0867 1.0867 1.1299
1.1299 0.9637 0.8565 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2807.13799363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35528951
PAW double counting = 5719.73880792 -5658.28272190
entropy T*S EENTRO = 0.01879589
eigenvalues EBANDS = -563.97679873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43894421 eV
energy without entropy = -90.45774010 energy(sigma->0) = -90.44520951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2551277E-04 (-0.1834986E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0414033 magnetization
Broyden mixing:
rms(total) = 0.94211E-03 rms(broyden)= 0.94196E-03
rms(prec ) = 0.11466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
7.2779 3.9345 2.6305 2.0796 1.8236 1.0976 1.0976 1.1596 1.1596 1.1714
1.1714 0.9745 0.8581 0.7972 0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2807.12296582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35434670
PAW double counting = 5718.84930697 -5657.39300969
entropy T*S EENTRO = 0.01881125
eigenvalues EBANDS = -563.99113587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43896972 eV
energy without entropy = -90.45778098 energy(sigma->0) = -90.44524014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3961713E-04 (-0.7577271E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0414347 magnetization
Broyden mixing:
rms(total) = 0.80690E-03 rms(broyden)= 0.80680E-03
rms(prec ) = 0.10165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8860
7.4645 4.1972 2.5244 2.5244 2.0822 1.1022 1.1022 1.0437 1.0437 1.2927
1.1317 1.1317 0.9133 0.9133 0.9049 0.8037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2807.12388546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35474062
PAW double counting = 5718.05805269 -5656.60193094
entropy T*S EENTRO = 0.01882970
eigenvalues EBANDS = -563.99049267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43900934 eV
energy without entropy = -90.45783904 energy(sigma->0) = -90.44528591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.2088573E-04 (-0.4620983E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0414330 magnetization
Broyden mixing:
rms(total) = 0.46785E-03 rms(broyden)= 0.46778E-03
rms(prec ) = 0.59212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
7.6209 4.5155 2.7514 2.7514 2.1351 1.4820 1.0865 1.0865 1.1157 1.1157
1.1061 1.1061 0.9347 0.9347 0.8742 0.8561 0.7287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2807.11083383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35412837
PAW double counting = 5717.36461533 -5655.90837887
entropy T*S EENTRO = 0.01882623
eigenvalues EBANDS = -564.00306418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43903023 eV
energy without entropy = -90.45785646 energy(sigma->0) = -90.44530564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5545078E-05 (-0.9404121E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0414330 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.21052553
-Hartree energ DENC = -2807.10146218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35360004
PAW double counting = 5717.14046446 -5655.68400610
entropy T*S EENTRO = 0.01881591
eigenvalues EBANDS = -564.01212463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43903577 eV
energy without entropy = -90.45785169 energy(sigma->0) = -90.44530774
--------------------------------------------------------------------------------------------------------
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 -79.7110 2 -79.7434 3 -79.6669 4 -79.5752 5 -93.1420
6 -93.1380 7 -92.9436 8 -92.9145 9 -39.6695 10 -39.6782
11 -39.6682 12 -39.6505 13 -39.5905 14 -39.5339 15 -39.8289
16 -39.8434 17 -39.9602 18 -43.8480
E-fermi : -5.8253 XC(G=0): -2.6589 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1981 2.00000
2 -24.0024 2.00000
3 -23.6744 2.00000
4 -23.3536 2.00000
5 -14.1275 2.00000
6 -13.4068 2.00000
7 -12.6495 2.00000
8 -11.6109 2.00000
9 -10.6145 2.00000
10 -9.7317 2.00000
11 -9.4714 2.00000
12 -9.2451 2.00000
13 -9.0468 2.00000
14 -8.5997 2.00000
15 -8.4610 2.00000
16 -8.2188 2.00000
17 -7.9481 2.00000
18 -7.7711 2.00000
19 -7.1362 2.00000
20 -6.9008 2.00000
21 -6.7495 2.00000
22 -6.5676 2.00000
23 -6.3220 2.00249
24 -6.2030 2.02256
25 -5.9831 1.97417
26 -0.0246 0.00000
27 0.0404 0.00000
28 0.5243 0.00000
29 0.6547 0.00000
30 0.7106 0.00000
31 1.0805 0.00000
32 1.3620 0.00000
33 1.4869 0.00000
34 1.6330 0.00000
35 1.6442 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1986 2.00000
2 -24.0030 2.00000
3 -23.6748 2.00000
4 -23.3541 2.00000
5 -14.1277 2.00000
6 -13.4071 2.00000
7 -12.6501 2.00000
8 -11.6113 2.00000
9 -10.6141 2.00000
10 -9.7314 2.00000
11 -9.4739 2.00000
12 -9.2456 2.00000
13 -9.0466 2.00000
14 -8.6001 2.00000
15 -8.4611 2.00000
16 -8.2185 2.00000
17 -7.9492 2.00000
18 -7.7718 2.00000
19 -7.1385 2.00000
20 -6.9027 2.00000
21 -6.7501 2.00000
22 -6.5686 2.00000
23 -6.3240 2.00239
24 -6.1976 2.02438
25 -5.9886 1.98833
26 0.0014 0.00000
27 0.1439 0.00000
28 0.5790 0.00000
29 0.6643 0.00000
30 0.7590 0.00000
31 0.9147 0.00000
32 1.2328 0.00000
33 1.4216 0.00000
34 1.6151 0.00000
35 1.6901 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1986 2.00000
2 -24.0030 2.00000
3 -23.6748 2.00000
4 -23.3540 2.00000
5 -14.1274 2.00000
6 -13.4069 2.00000
7 -12.6510 2.00000
8 -11.6116 2.00000
9 -10.6124 2.00000
10 -9.7325 2.00000
11 -9.4721 2.00000
12 -9.2458 2.00000
13 -9.0465 2.00000
14 -8.5986 2.00000
15 -8.4646 2.00000
16 -8.2207 2.00000
17 -7.9522 2.00000
18 -7.7712 2.00000
19 -7.1353 2.00000
20 -6.9029 2.00000
21 -6.7544 2.00000
22 -6.5669 2.00000
23 -6.3184 2.00270
24 -6.2029 2.02257
25 -5.9785 1.96158
26 -0.0070 0.00000
27 0.0748 0.00000
28 0.4900 0.00000
29 0.6514 0.00000
30 0.9517 0.00000
31 0.9646 0.00000
32 1.0680 0.00000
33 1.4012 0.00000
34 1.5567 0.00000
35 1.7032 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1986 2.00000
2 -24.0030 2.00000
3 -23.6749 2.00000
4 -23.3540 2.00000
5 -14.1278 2.00000
6 -13.4067 2.00000
7 -12.6501 2.00000
8 -11.6117 2.00000
9 -10.6143 2.00000
10 -9.7322 2.00000
11 -9.4726 2.00000
12 -9.2472 2.00000
13 -9.0450 2.00000
14 -8.5984 2.00000
15 -8.4617 2.00000
16 -8.2205 2.00000
17 -7.9494 2.00000
18 -7.7716 2.00000
19 -7.1376 2.00000
20 -6.8994 2.00000
21 -6.7506 2.00000
22 -6.5676 2.00000
23 -6.3237 2.00240
24 -6.2053 2.02178
25 -5.9836 1.97573
26 -0.0037 0.00000
27 0.1641 0.00000
28 0.4604 0.00000
29 0.6672 0.00000
30 0.7742 0.00000
31 1.0040 0.00000
32 1.1574 0.00000
33 1.4041 0.00000
34 1.5781 0.00000
35 1.6683 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1986 2.00000
2 -24.0030 2.00000
3 -23.6749 2.00000
4 -23.3540 2.00000
5 -14.1274 2.00000
6 -13.4069 2.00000
7 -12.6511 2.00000
8 -11.6114 2.00000
9 -10.6118 2.00000
10 -9.7319 2.00000
11 -9.4742 2.00000
12 -9.2458 2.00000
13 -9.0458 2.00000
14 -8.5985 2.00000
15 -8.4643 2.00000
16 -8.2200 2.00000
17 -7.9526 2.00000
18 -7.7712 2.00000
19 -7.1371 2.00000
20 -6.9036 2.00000
21 -6.7540 2.00000
22 -6.5671 2.00000
23 -6.3196 2.00263
24 -6.1969 2.02460
25 -5.9831 1.97429
26 0.0213 0.00000
27 0.1370 0.00000
28 0.5787 0.00000
29 0.7084 0.00000
30 0.8437 0.00000
31 1.0187 0.00000
32 1.1976 0.00000
33 1.2552 0.00000
34 1.4578 0.00000
35 1.5280 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1986 2.00000
2 -24.0029 2.00000
3 -23.6748 2.00000
4 -23.3541 2.00000
5 -14.1275 2.00000
6 -13.4065 2.00000
7 -12.6513 2.00000
8 -11.6116 2.00000
9 -10.6120 2.00000
10 -9.7327 2.00000
11 -9.4728 2.00000
12 -9.2476 2.00000
13 -9.0443 2.00000
14 -8.5967 2.00000
15 -8.4648 2.00000
16 -8.2220 2.00000
17 -7.9528 2.00000
18 -7.7712 2.00000
19 -7.1360 2.00000
20 -6.9003 2.00000
21 -6.7547 2.00000
22 -6.5660 2.00000
23 -6.3196 2.00263
24 -6.2045 2.02205
25 -5.9781 1.96037
26 0.0275 0.00000
27 0.1464 0.00000
28 0.5178 0.00000
29 0.6731 0.00000
30 0.8201 0.00000
31 1.0029 0.00000
32 1.1050 0.00000
33 1.2769 0.00000
34 1.4447 0.00000
35 1.7517 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1984 2.00000
2 -24.0030 2.00000
3 -23.6748 2.00000
4 -23.3541 2.00000
5 -14.1278 2.00000
6 -13.4068 2.00000
7 -12.6502 2.00000
8 -11.6114 2.00000
9 -10.6136 2.00000
10 -9.7315 2.00000
11 -9.4744 2.00000
12 -9.2472 2.00000
13 -9.0443 2.00000
14 -8.5982 2.00000
15 -8.4614 2.00000
16 -8.2197 2.00000
17 -7.9498 2.00000
18 -7.7719 2.00000
19 -7.1394 2.00000
20 -6.9003 2.00000
21 -6.7502 2.00000
22 -6.5679 2.00000
23 -6.3250 2.00233
24 -6.1991 2.02385
25 -5.9882 1.98723
26 0.0124 0.00000
27 0.2438 0.00000
28 0.6087 0.00000
29 0.6563 0.00000
30 0.8061 0.00000
31 0.9814 0.00000
32 1.1813 0.00000
33 1.2589 0.00000
34 1.3890 0.00000
35 1.5614 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1982 2.00000
2 -24.0025 2.00000
3 -23.6744 2.00000
4 -23.3537 2.00000
5 -14.1273 2.00000
6 -13.4064 2.00000
7 -12.6510 2.00000
8 -11.6110 2.00000
9 -10.6111 2.00000
10 -9.7317 2.00000
11 -9.4745 2.00000
12 -9.2472 2.00000
13 -9.0433 2.00000
14 -8.5962 2.00000
15 -8.4642 2.00000
16 -8.2208 2.00000
17 -7.9528 2.00000
18 -7.7707 2.00000
19 -7.1373 2.00000
20 -6.9006 2.00000
21 -6.7539 2.00000
22 -6.5659 2.00000
23 -6.3202 2.00260
24 -6.1979 2.02428
25 -5.9823 1.97204
26 0.0519 0.00000
27 0.2053 0.00000
28 0.5720 0.00000
29 0.6582 0.00000
30 0.9469 0.00000
31 1.0743 0.00000
32 1.1375 0.00000
33 1.2815 0.00000
34 1.4158 0.00000
35 1.5244 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
13.684 -16.767 -0.038 -0.019 0.002 0.047 0.024 -0.002
-16.767 20.575 0.048 0.024 -0.002 -0.060 -0.031 0.003
-0.038 0.048 -10.249 0.015 -0.039 12.660 -0.021 0.052
-0.019 0.024 0.015 -10.259 0.065 -0.021 12.674 -0.087
0.002 -0.002 -0.039 0.065 -10.350 0.052 -0.087 12.795
0.047 -0.060 12.660 -0.021 0.052 -15.558 0.028 -0.069
0.024 -0.031 -0.021 12.674 -0.087 0.028 -15.576 0.117
-0.002 0.003 0.052 -0.087 12.795 -0.069 0.117 -15.739
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.130 0.065 -0.005 0.053 0.026 -0.002
0.578 0.140 0.121 0.061 -0.006 0.024 0.012 -0.001
0.130 0.121 2.265 -0.029 0.078 0.276 -0.021 0.053
0.065 0.061 -0.029 2.298 -0.131 -0.021 0.292 -0.089
-0.005 -0.006 0.078 -0.131 2.468 0.053 -0.089 0.414
0.053 0.024 0.276 -0.021 0.053 0.038 -0.006 0.015
0.026 0.012 -0.021 0.292 -0.089 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.089 0.414 0.015 -0.025 0.078
------------------------ 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 -3.02901 872.23433 -30.99681 -50.96922 -65.14374 -602.55332
Hartree 722.21845 1325.00626 759.89318 -51.27591 -32.97328 -425.48648
E(xc) -204.06706 -203.55557 -204.36180 0.05382 -0.06492 -0.38048
Local -1292.46785 -2755.84933 -1322.80292 108.39579 93.60910 1011.55301
n-local 17.03411 16.35001 16.03047 0.33628 -0.71316 -0.24939
augment 6.82709 6.78824 8.14120 -0.46694 0.32509 0.69156
Kinetic 742.75052 728.44976 763.26785 -6.04536 4.89155 16.34834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2006948 -3.0432407 -3.2957770 0.0284609 -0.0693690 -0.0767503
in kB -5.1280807 -4.8758113 -5.2804192 0.0455994 -0.1111414 -0.1229676
external PRESSURE = -5.0947704 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
-----------------------------------------------------------------------------------------------
-.274E+02 0.168E+03 0.560E+02 0.281E+02 -.183E+03 -.638E+02 -.795E+00 0.154E+02 0.780E+01 -.199E-04 0.123E-03 0.480E-03
-.547E+02 -.362E+02 0.142E+03 0.505E+02 0.310E+02 -.158E+03 0.421E+01 0.518E+01 0.169E+02 0.641E-03 0.393E-03 0.719E-03
0.124E+02 0.558E+02 -.130E+03 0.636E+00 -.579E+02 0.140E+03 -.130E+02 0.194E+01 -.976E+01 0.841E-04 -.262E-03 0.206E-03
0.104E+03 -.165E+03 0.221E+02 -.138E+03 0.174E+03 -.352E+02 0.342E+02 -.951E+01 0.131E+02 -.919E-03 0.754E-03 0.247E-03
0.109E+03 0.134E+03 0.733E+00 -.112E+03 -.136E+03 -.929E+00 0.283E+01 0.247E+01 0.249E+00 -.351E-03 -.204E-03 0.453E-03
-.157E+03 0.654E+02 0.156E+02 0.161E+03 -.665E+02 -.149E+02 -.357E+01 0.111E+01 -.729E+00 0.702E-03 -.106E-02 0.722E-03
0.836E+02 -.287E+02 -.144E+03 -.851E+02 0.301E+02 0.146E+03 0.140E+01 -.128E+01 -.255E+01 -.148E-03 0.802E-03 -.306E-03
-.193E+02 -.144E+03 0.397E+02 0.188E+02 0.147E+03 -.397E+02 0.537E+00 -.318E+01 0.605E-01 -.114E-03 0.162E-02 0.572E-04
0.888E+01 0.440E+02 -.235E+02 -.887E+01 -.468E+02 0.252E+02 0.130E-02 0.272E+01 -.166E+01 -.593E-04 -.948E-04 0.800E-04
0.440E+02 0.132E+02 0.277E+02 -.464E+02 -.131E+02 -.296E+02 0.247E+01 -.168E+00 0.196E+01 -.628E-04 -.319E-04 0.729E-04
-.323E+02 0.301E+02 0.310E+02 0.338E+02 -.319E+02 -.331E+02 -.149E+01 0.186E+01 0.216E+01 0.687E-04 -.104E-03 -.447E-04
-.416E+02 -.300E+00 -.308E+02 0.434E+02 0.938E+00 0.333E+02 -.182E+01 -.638E+00 -.247E+01 0.590E-04 -.117E-04 0.110E-03
0.481E+02 0.178E+01 -.188E+02 -.512E+02 -.218E+01 0.191E+02 0.314E+01 0.383E+00 -.390E+00 -.558E-04 0.588E-04 0.247E-04
-.106E+02 -.120E+02 -.461E+02 0.121E+02 0.126E+02 0.488E+02 -.148E+01 -.585E+00 -.272E+01 -.351E-05 0.820E-04 0.524E-04
0.292E+02 -.236E+02 0.232E+02 -.321E+02 0.244E+02 -.241E+02 0.291E+01 -.791E+00 0.942E+00 -.297E-05 0.837E-04 -.134E-04
-.273E+02 -.270E+02 0.250E+02 0.294E+02 0.284E+02 -.268E+02 -.214E+01 -.141E+01 0.181E+01 0.123E-06 0.852E-04 -.480E-04
-.179E+02 -.284E+02 -.249E+02 0.184E+02 0.293E+02 0.277E+02 -.459E+00 -.904E+00 -.279E+01 -.106E-04 0.814E-04 0.532E-04
-.704E+02 -.561E+02 0.116E+02 0.777E+02 0.594E+02 -.133E+02 -.730E+01 -.334E+01 0.172E+01 -.643E-03 -.151E-03 0.175E-03
-----------------------------------------------------------------------------------------------
-.197E+02 -.922E+01 -.237E+02 -.426E-13 0.711E-14 0.497E-13 0.197E+02 0.922E+01 0.237E+02 -.835E-03 0.216E-02 0.304E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64637 2.55036 4.77173 -0.072440 -0.025926 0.026295
5.56576 4.76794 3.52316 0.001666 -0.002866 0.000760
3.24902 3.76286 6.73453 0.011809 -0.162414 -0.084550
2.68306 6.39998 6.27924 0.039077 0.018031 -0.018488
3.27259 2.51136 5.66941 0.031596 0.073015 0.052254
5.97709 3.36250 4.26868 0.042601 0.032868 -0.018733
2.55808 5.13087 7.33008 -0.035435 0.094118 0.037231
5.37874 6.40110 3.62097 0.039963 -0.028145 0.004566
3.27212 1.24168 6.44207 0.002404 -0.010729 -0.005801
2.10346 2.59422 4.74864 0.003989 0.012642 0.010126
6.66609 2.50121 3.27435 -0.005996 0.020007 0.010780
6.84140 3.67267 5.44506 -0.013524 0.000069 -0.014794
1.09413 4.94198 7.51028 0.029191 -0.011623 -0.016595
3.26015 5.41086 8.61413 -0.006596 0.003275 -0.016470
4.00906 6.77709 3.17683 -0.018112 -0.010612 -0.016537
6.39585 7.07301 2.76380 0.003243 0.003732 0.018844
5.56615 6.85067 5.04260 -0.021339 0.010300 -0.011861
3.56174 6.77484 6.09502 -0.032099 -0.015742 0.042973
-----------------------------------------------------------------------------------
total drift: 0.003567 -0.000484 0.012656
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4390357710 eV
energy without entropy= -90.4578516858 energy(sigma->0) = -90.44530774
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.218
2 1.233 2.974 0.005 4.213
3 1.235 2.976 0.005 4.215
4 1.245 2.944 0.010 4.200
5 0.670 0.955 0.306 1.932
6 0.670 0.957 0.309 1.936
7 0.674 0.961 0.301 1.937
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 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 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 163.578
User time (sec): 162.642
System time (sec): 0.936
Elapsed time (sec): 163.891
Maximum memory used (kb): 888348.
Average memory used (kb): N/A
Minor page faults: 176816
Major page faults: 0
Voluntary context switches: 4856