iterations/neb0_image04_iter222_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 06:51:28
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 0.259 0.489- 6 1.63 5 1.64
2 0.552 0.504 0.423- 6 1.63 8 1.64
3 0.289 0.348 0.677- 7 1.64 5 1.65
4 0.258 0.582 0.558- 18 0.97 7 1.65
5 0.326 0.229 0.569- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.595 0.349 0.446- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.246 0.504 0.704- 14 1.50 13 1.50 3 1.64 4 1.65
8 0.574 0.665 0.400- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.343 0.103 0.647- 5 1.49
10 0.217 0.215 0.468- 5 1.49
11 0.647 0.291 0.321- 6 1.48
12 0.698 0.344 0.552- 6 1.48
13 0.105 0.515 0.753- 7 1.50
14 0.345 0.558 0.802- 7 1.50
15 0.446 0.734 0.429- 8 1.48
16 0.614 0.691 0.259- 8 1.49
17 0.684 0.715 0.488- 8 1.50
18 0.207 0.664 0.546- 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)
0.465079090 0.259207380 0.488860140
0.551969910 0.504077790 0.423084720
0.288663390 0.347931720 0.676967070
0.257871420 0.581981640 0.557829550
0.325664850 0.229129070 0.569255840
0.594531470 0.348811630 0.446201470
0.246037540 0.504432330 0.703526180
0.574245600 0.665007960 0.400305840
0.342807150 0.103243840 0.647019680
0.217066390 0.215428450 0.467698440
0.647037560 0.291285090 0.320882550
0.697902900 0.344134590 0.552215910
0.104675620 0.514558140 0.752749120
0.344764770 0.558244130 0.802108860
0.445976430 0.734183290 0.428636240
0.614394530 0.691357790 0.258892550
0.684244210 0.715133140 0.488423100
0.207153160 0.664369860 0.546400910
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)
0.46507909 0.25920738 0.48886014
0.55196991 0.50407779 0.42308472
0.28866339 0.34793172 0.67696707
0.25787142 0.58198164 0.55782955
0.32566485 0.22912907 0.56925584
0.59453147 0.34881163 0.44620147
0.24603754 0.50443233 0.70352618
0.57424560 0.66500796 0.40030584
0.34280715 0.10324384 0.64701968
0.21706639 0.21542845 0.46769844
0.64703756 0.29128509 0.32088255
0.69790290 0.34413459 0.55221591
0.10467562 0.51455814 0.75274912
0.34476477 0.55824413 0.80210886
0.44597643 0.73418329 0.42863624
0.61439453 0.69135779 0.25889255
0.68424421 0.71513314 0.48842310
0.20715316 0.66436986 0.54640091
position of ions in cartesian coordinates (Angst):
4.65079090 2.59207380 4.88860140
5.51969910 5.04077790 4.23084720
2.88663390 3.47931720 6.76967070
2.57871420 5.81981640 5.57829550
3.25664850 2.29129070 5.69255840
5.94531470 3.48811630 4.46201470
2.46037540 5.04432330 7.03526180
5.74245600 6.65007960 4.00305840
3.42807150 1.03243840 6.47019680
2.17066390 2.15428450 4.67698440
6.47037560 2.91285090 3.20882550
6.97902900 3.44134590 5.52215910
1.04675620 5.14558140 7.52749120
3.44764770 5.58244130 8.02108860
4.45976430 7.34183290 4.28636240
6.14394530 6.91357790 2.58892550
6.84244210 7.15133140 4.88423100
2.07153160 6.64369860 5.46400910
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 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) : 0.3680909E+03 (-0.1429267E+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 = 901.93615254
-Hartree energ DENC = -2695.51218880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84309832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00174862
eigenvalues EBANDS = -270.89927461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.09085681 eV
energy without entropy = 368.09260543 energy(sigma->0) = 368.09143968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3665256E+03 (-0.3549182E+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 = 901.93615254
-Hartree energ DENC = -2695.51218880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84309832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00321068
eigenvalues EBANDS = -637.42978401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.56530671 eV
energy without entropy = 1.56209603 energy(sigma->0) = 1.56423648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9758098E+02 (-0.9729302E+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 = 901.93615254
-Hartree energ DENC = -2695.51218880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84309832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02705369
eigenvalues EBANDS = -735.03461188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01567815 eV
energy without entropy = -96.04273184 energy(sigma->0) = -96.02469605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4281054E+01 (-0.4271717E+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 = 901.93615254
-Hartree energ DENC = -2695.51218880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84309832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02963875
eigenvalues EBANDS = -739.31825084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29673205 eV
energy without entropy = -100.32637080 energy(sigma->0) = -100.30661163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8362077E-01 (-0.8358422E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6825343 magnetization
Broyden mixing:
rms(total) = 0.22353E+01 rms(broyden)= 0.22343E+01
rms(prec ) = 0.27487E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2695.51218880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84309832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02957768
eigenvalues EBANDS = -739.40181054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38035282 eV
energy without entropy = -100.40993050 energy(sigma->0) = -100.39021205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8705920E+01 (-0.3117764E+01)
number of electron 49.9999997 magnetization
augmentation part 2.1180637 magnetization
Broyden mixing:
rms(total) = 0.11716E+01 rms(broyden)= 0.11713E+01
rms(prec ) = 0.13099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2799.75122104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60494432
PAW double counting = 3119.11029353 -3057.54351775
entropy T*S EENTRO = 0.02616278
eigenvalues EBANDS = -631.69239887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67443330 eV
energy without entropy = -91.70059608 energy(sigma->0) = -91.68315422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8634479E+00 (-0.1785303E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0352482 magnetization
Broyden mixing:
rms(total) = 0.48430E+00 rms(broyden)= 0.48422E+00
rms(prec ) = 0.59574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
1.1183 1.4110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2826.48822720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71218212
PAW double counting = 4752.57256411 -4691.12587677
entropy T*S EENTRO = 0.02575839
eigenvalues EBANDS = -606.07868977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81098539 eV
energy without entropy = -90.83674378 energy(sigma->0) = -90.81957152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4140170E+00 (-0.5505806E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0541378 magnetization
Broyden mixing:
rms(total) = 0.17519E+00 rms(broyden)= 0.17516E+00
rms(prec ) = 0.24132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
2.1458 1.0768 1.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2842.66419049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00030017
PAW double counting = 5483.39259619 -5421.96009705
entropy T*S EENTRO = 0.02464082
eigenvalues EBANDS = -590.76152171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39696834 eV
energy without entropy = -90.42160916 energy(sigma->0) = -90.40518195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9185510E-01 (-0.1606692E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0623745 magnetization
Broyden mixing:
rms(total) = 0.53425E-01 rms(broyden)= 0.53374E-01
rms(prec ) = 0.10379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
2.2559 1.1402 1.1402 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2857.68782442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95349097
PAW double counting = 5803.50270998 -5742.12085245
entropy T*S EENTRO = 0.02611466
eigenvalues EBANDS = -576.55005571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30511324 eV
energy without entropy = -90.33122790 energy(sigma->0) = -90.31381813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1201982E-01 (-0.3492046E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0537202 magnetization
Broyden mixing:
rms(total) = 0.34001E-01 rms(broyden)= 0.33990E-01
rms(prec ) = 0.69399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
2.1459 1.8791 1.0562 1.0562 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2864.08183579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24374261
PAW double counting = 5839.86069109 -5778.49706843
entropy T*S EENTRO = 0.02484853
eigenvalues EBANDS = -570.41477517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29309342 eV
energy without entropy = -90.31794196 energy(sigma->0) = -90.30137627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1739684E-02 (-0.9721751E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0497859 magnetization
Broyden mixing:
rms(total) = 0.19035E-01 rms(broyden)= 0.19027E-01
rms(prec ) = 0.43887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.4252 2.4252 1.1077 1.1077 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2868.66008172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36449978
PAW double counting = 5810.34017025 -5748.95630717
entropy T*S EENTRO = 0.02459275
eigenvalues EBANDS = -565.97901073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29483311 eV
energy without entropy = -90.31942586 energy(sigma->0) = -90.30303069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3508456E-02 (-0.3339336E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0522215 magnetization
Broyden mixing:
rms(total) = 0.11702E-01 rms(broyden)= 0.11688E-01
rms(prec ) = 0.26426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
2.5421 2.5421 1.1757 1.1757 1.0336 0.8212 0.8212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2871.60037045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42134705
PAW double counting = 5776.39970747 -5714.99086389
entropy T*S EENTRO = 0.02512463
eigenvalues EBANDS = -563.12459010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29834157 eV
energy without entropy = -90.32346619 energy(sigma->0) = -90.30671644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3397312E-02 (-0.1172150E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0532542 magnetization
Broyden mixing:
rms(total) = 0.10316E-01 rms(broyden)= 0.10306E-01
rms(prec ) = 0.19701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
3.4135 2.3788 1.9142 1.1545 1.1545 0.9990 0.7628 0.7628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2873.02028788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43965742
PAW double counting = 5764.65755292 -5703.23977523
entropy T*S EENTRO = 0.02465493
eigenvalues EBANDS = -561.73484477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30173888 eV
energy without entropy = -90.32639381 energy(sigma->0) = -90.30995719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 766
total energy-change (2. order) :-0.3651418E-02 (-0.2142566E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0513113 magnetization
Broyden mixing:
rms(total) = 0.60095E-02 rms(broyden)= 0.59932E-02
rms(prec ) = 0.10958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
3.9345 2.4789 2.0714 1.1157 1.1157 0.9254 0.9254 0.7247 0.7247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2874.95271985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48169108
PAW double counting = 5772.23578007 -5710.81927623
entropy T*S EENTRO = 0.02502972
eigenvalues EBANDS = -559.84719881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30539030 eV
energy without entropy = -90.33042001 energy(sigma->0) = -90.31373353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1452079E-02 (-0.2764151E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0514722 magnetization
Broyden mixing:
rms(total) = 0.36396E-02 rms(broyden)= 0.36374E-02
rms(prec ) = 0.71632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
4.6866 2.5689 2.4223 1.2818 1.2818 1.1478 1.1478 0.9667 0.7343 0.7343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2874.99033547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46901773
PAW double counting = 5768.19843343 -5706.77924946
entropy T*S EENTRO = 0.02484971
eigenvalues EBANDS = -559.80086204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30684237 eV
energy without entropy = -90.33169208 energy(sigma->0) = -90.31512561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) :-0.2969130E-02 (-0.1080928E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0524149 magnetization
Broyden mixing:
rms(total) = 0.46286E-02 rms(broyden)= 0.46256E-02
rms(prec ) = 0.64490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
5.4039 2.6441 2.2193 1.5959 1.0936 1.0936 0.9671 0.9671 0.9380 0.7349
0.7349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2875.25185861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46288043
PAW double counting = 5767.71786788 -5706.29826736
entropy T*S EENTRO = 0.02489429
eigenvalues EBANDS = -559.53663187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30981150 eV
energy without entropy = -90.33470580 energy(sigma->0) = -90.31810960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2892800E-03 (-0.1392423E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0520104 magnetization
Broyden mixing:
rms(total) = 0.27124E-02 rms(broyden)= 0.27118E-02
rms(prec ) = 0.40383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
5.8500 2.8736 2.2599 1.7505 1.0080 1.0080 1.1517 1.1517 0.9762 0.9005
0.7275 0.7275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2875.25448778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46146160
PAW double counting = 5768.21168093 -5706.79280384
entropy T*S EENTRO = 0.02483437
eigenvalues EBANDS = -559.53208979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31010078 eV
energy without entropy = -90.33493515 energy(sigma->0) = -90.31837891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.6661296E-03 (-0.2100757E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0520257 magnetization
Broyden mixing:
rms(total) = 0.11560E-02 rms(broyden)= 0.11528E-02
rms(prec ) = 0.19162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
6.4001 2.9870 2.5536 1.8925 1.0147 1.0147 1.1439 1.1439 1.2017 0.9164
0.9164 0.7282 0.7282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2875.27353657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45949491
PAW double counting = 5769.55191371 -5708.13290138
entropy T*S EENTRO = 0.02484297
eigenvalues EBANDS = -559.51188429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31076691 eV
energy without entropy = -90.33560988 energy(sigma->0) = -90.31904790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4748349E-03 (-0.5802867E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0518384 magnetization
Broyden mixing:
rms(total) = 0.11557E-02 rms(broyden)= 0.11553E-02
rms(prec ) = 0.15612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8275
7.0317 3.7625 2.5836 2.2320 1.5396 0.9734 0.9734 1.1206 1.1206 0.9642
0.9137 0.9137 0.7278 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2875.31581329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46130718
PAW double counting = 5770.77675964 -5709.35849194
entropy T*S EENTRO = 0.02485371
eigenvalues EBANDS = -559.47116080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31124175 eV
energy without entropy = -90.33609546 energy(sigma->0) = -90.31952632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1600324E-03 (-0.1170718E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0518126 magnetization
Broyden mixing:
rms(total) = 0.78303E-03 rms(broyden)= 0.78301E-03
rms(prec ) = 0.10406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
7.5158 4.2704 2.5177 2.5177 1.8891 1.0306 1.0306 1.3313 1.1274 1.1274
0.9586 0.9443 0.9443 0.7279 0.7279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2875.29085830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45965569
PAW double counting = 5770.03649658 -5708.61799337
entropy T*S EENTRO = 0.02485116
eigenvalues EBANDS = -559.49485727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31140178 eV
energy without entropy = -90.33625294 energy(sigma->0) = -90.31968550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.9859908E-04 (-0.3858020E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0519355 magnetization
Broyden mixing:
rms(total) = 0.57601E-03 rms(broyden)= 0.57499E-03
rms(prec ) = 0.74922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8630
7.6143 4.4116 2.5764 2.5764 1.8209 1.4807 1.0268 1.0268 1.1222 1.1222
0.9386 0.9386 0.9476 0.7294 0.7294 0.7459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2875.26260494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45850617
PAW double counting = 5769.10688031 -5707.68800974
entropy T*S EENTRO = 0.02484848
eigenvalues EBANDS = -559.52242440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31150038 eV
energy without entropy = -90.33634886 energy(sigma->0) = -90.31978321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1271736E-04 (-0.3816088E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0519140 magnetization
Broyden mixing:
rms(total) = 0.46620E-03 rms(broyden)= 0.46616E-03
rms(prec ) = 0.58868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8749
7.7304 4.6011 2.6502 2.5885 1.0595 1.0595 1.3918 1.3918 1.5209 1.4742
1.1268 1.1268 0.7288 0.7288 0.9129 0.9129 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2875.27244347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45906169
PAW double counting = 5769.22752277 -5707.80883465
entropy T*S EENTRO = 0.02484633
eigenvalues EBANDS = -559.51296951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31151310 eV
energy without entropy = -90.33635943 energy(sigma->0) = -90.31979521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.7576376E-05 (-0.5329943E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0519140 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.93615254
-Hartree energ DENC = -2875.28092894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45950578
PAW double counting = 5769.43622668 -5708.01766671
entropy T*S EENTRO = 0.02484853
eigenvalues EBANDS = -559.50480976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31152067 eV
energy without entropy = -90.33636921 energy(sigma->0) = -90.31980352
--------------------------------------------------------------------------------------------------------
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 -79.6803 2 -79.6076 3 -79.5814 4 -79.5379 5 -93.0870
6 -93.0077 7 -92.9591 8 -92.6333 9 -39.6022 10 -39.5590
11 -39.5960 12 -39.5980 13 -39.5252 14 -39.4302 15 -39.5965
16 -39.5374 17 -39.6019 18 -43.8989
E-fermi : -5.6868 XC(G=0): -2.6670 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1677 2.00000
2 -23.9505 2.00000
3 -23.5857 2.00000
4 -23.2888 2.00000
5 -14.1170 2.00000
6 -13.3795 2.00000
7 -12.4934 2.00000
8 -11.4498 2.00000
9 -10.4283 2.00000
10 -9.8548 2.00000
11 -9.3734 2.00000
12 -9.3072 2.00000
13 -8.7765 2.00000
14 -8.6770 2.00000
15 -8.4146 2.00000
16 -8.0622 2.00000
17 -7.8433 2.00000
18 -7.3016 2.00000
19 -7.1843 2.00000
20 -7.1132 2.00000
21 -6.6885 2.00000
22 -6.3866 2.00001
23 -6.1807 2.00265
24 -5.8785 2.04054
25 -5.8375 1.95443
26 -0.0909 0.00000
27 0.1905 0.00000
28 0.4837 0.00000
29 0.6487 0.00000
30 0.9694 0.00000
31 1.1505 0.00000
32 1.4021 0.00000
33 1.5022 0.00000
34 1.6134 0.00000
35 1.7903 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1682 2.00000
2 -23.9510 2.00000
3 -23.5861 2.00000
4 -23.2893 2.00000
5 -14.1172 2.00000
6 -13.3798 2.00000
7 -12.4937 2.00000
8 -11.4508 2.00000
9 -10.4268 2.00000
10 -9.8559 2.00000
11 -9.3741 2.00000
12 -9.3098 2.00000
13 -8.7765 2.00000
14 -8.6751 2.00000
15 -8.4152 2.00000
16 -8.0635 2.00000
17 -7.8441 2.00000
18 -7.3012 2.00000
19 -7.1842 2.00000
20 -7.1150 2.00000
21 -6.6900 2.00000
22 -6.3887 2.00001
23 -6.1816 2.00260
24 -5.8749 2.03569
25 -5.8436 1.97172
26 0.1089 0.00000
27 0.2329 0.00000
28 0.4747 0.00000
29 0.5654 0.00000
30 0.9058 0.00000
31 1.0154 0.00000
32 1.3389 0.00000
33 1.4449 0.00000
34 1.6592 0.00000
35 1.6857 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.9510 2.00000
3 -23.5862 2.00000
4 -23.2894 2.00000
5 -14.1168 2.00000
6 -13.3799 2.00000
7 -12.4951 2.00000
8 -11.4505 2.00000
9 -10.4236 2.00000
10 -9.8575 2.00000
11 -9.3800 2.00000
12 -9.3070 2.00000
13 -8.7757 2.00000
14 -8.6711 2.00000
15 -8.4167 2.00000
16 -8.0638 2.00000
17 -7.8483 2.00000
18 -7.2976 2.00000
19 -7.1885 2.00000
20 -7.1138 2.00000
21 -6.6887 2.00000
22 -6.3838 2.00001
23 -6.1852 2.00240
24 -5.8793 2.04160
25 -5.8347 1.94584
26 -0.0143 0.00000
27 0.2590 0.00000
28 0.4862 0.00000
29 0.6909 0.00000
30 0.8682 0.00000
31 1.0348 0.00000
32 1.1266 0.00000
33 1.5729 0.00000
34 1.7351 0.00000
35 1.7512 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1683 2.00000
2 -23.9510 2.00000
3 -23.5861 2.00000
4 -23.2893 2.00000
5 -14.1173 2.00000
6 -13.3797 2.00000
7 -12.4938 2.00000
8 -11.4505 2.00000
9 -10.4283 2.00000
10 -9.8553 2.00000
11 -9.3737 2.00000
12 -9.3079 2.00000
13 -8.7767 2.00000
14 -8.6772 2.00000
15 -8.4150 2.00000
16 -8.0635 2.00000
17 -7.8438 2.00000
18 -7.3020 2.00000
19 -7.1844 2.00000
20 -7.1145 2.00000
21 -6.6893 2.00000
22 -6.3870 2.00001
23 -6.1817 2.00259
24 -5.8784 2.04051
25 -5.8392 1.95938
26 -0.0393 0.00000
27 0.2164 0.00000
28 0.5509 0.00000
29 0.6876 0.00000
30 0.7205 0.00000
31 1.2332 0.00000
32 1.3529 0.00000
33 1.4419 0.00000
34 1.6071 0.00000
35 1.6530 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.9510 2.00000
3 -23.5861 2.00000
4 -23.2894 2.00000
5 -14.1168 2.00000
6 -13.3799 2.00000
7 -12.4949 2.00000
8 -11.4508 2.00000
9 -10.4216 2.00000
10 -9.8582 2.00000
11 -9.3801 2.00000
12 -9.3092 2.00000
13 -8.7752 2.00000
14 -8.6688 2.00000
15 -8.4169 2.00000
16 -8.0646 2.00000
17 -7.8486 2.00000
18 -7.2966 2.00000
19 -7.1878 2.00000
20 -7.1150 2.00000
21 -6.6894 2.00000
22 -6.3854 2.00001
23 -6.1854 2.00239
24 -5.8751 2.03599
25 -5.8396 1.96057
26 0.1728 0.00000
27 0.3127 0.00000
28 0.5213 0.00000
29 0.5704 0.00000
30 0.8322 0.00000
31 1.0159 0.00000
32 1.2034 0.00000
33 1.3798 0.00000
34 1.4440 0.00000
35 1.7252 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.9510 2.00000
3 -23.5861 2.00000
4 -23.2894 2.00000
5 -14.1168 2.00000
6 -13.3798 2.00000
7 -12.4951 2.00000
8 -11.4505 2.00000
9 -10.4232 2.00000
10 -9.8578 2.00000
11 -9.3797 2.00000
12 -9.3074 2.00000
13 -8.7754 2.00000
14 -8.6707 2.00000
15 -8.4167 2.00000
16 -8.0646 2.00000
17 -7.8482 2.00000
18 -7.2976 2.00000
19 -7.1878 2.00000
20 -7.1141 2.00000
21 -6.6885 2.00000
22 -6.3835 2.00001
23 -6.1856 2.00238
24 -5.8787 2.04084
25 -5.8355 1.94855
26 0.0058 0.00000
27 0.3157 0.00000
28 0.5030 0.00000
29 0.6941 0.00000
30 0.8500 0.00000
31 0.9761 0.00000
32 1.2968 0.00000
33 1.4217 0.00000
34 1.5436 0.00000
35 1.6324 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1683 2.00000
2 -23.9509 2.00000
3 -23.5860 2.00000
4 -23.2894 2.00000
5 -14.1172 2.00000
6 -13.3798 2.00000
7 -12.4938 2.00000
8 -11.4507 2.00000
9 -10.4264 2.00000
10 -9.8561 2.00000
11 -9.3739 2.00000
12 -9.3102 2.00000
13 -8.7762 2.00000
14 -8.6748 2.00000
15 -8.4152 2.00000
16 -8.0644 2.00000
17 -7.8439 2.00000
18 -7.3008 2.00000
19 -7.1839 2.00000
20 -7.1155 2.00000
21 -6.6899 2.00000
22 -6.3883 2.00001
23 -6.1819 2.00258
24 -5.8739 2.03420
25 -5.8445 1.97416
26 0.1043 0.00000
27 0.2629 0.00000
28 0.5564 0.00000
29 0.6668 0.00000
30 0.9371 0.00000
31 0.9595 0.00000
32 1.2373 0.00000
33 1.3537 0.00000
34 1.5033 0.00000
35 1.6421 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1677 2.00000
2 -23.9506 2.00000
3 -23.5857 2.00000
4 -23.2890 2.00000
5 -14.1167 2.00000
6 -13.3797 2.00000
7 -12.4948 2.00000
8 -11.4504 2.00000
9 -10.4212 2.00000
10 -9.8581 2.00000
11 -9.3797 2.00000
12 -9.3092 2.00000
13 -8.7745 2.00000
14 -8.6682 2.00000
15 -8.4164 2.00000
16 -8.0651 2.00000
17 -7.8481 2.00000
18 -7.2958 2.00000
19 -7.1866 2.00000
20 -7.1147 2.00000
21 -6.6887 2.00000
22 -6.3844 2.00001
23 -6.1853 2.00239
24 -5.8739 2.03420
25 -5.8400 1.96172
26 0.1573 0.00000
27 0.3555 0.00000
28 0.5743 0.00000
29 0.5980 0.00000
30 0.8823 0.00000
31 1.0589 0.00000
32 1.1463 0.00000
33 1.3378 0.00000
34 1.5127 0.00000
35 1.6303 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
13.680 -16.762 -0.030 -0.019 0.004 0.037 0.024 -0.005
-16.762 20.568 0.038 0.024 -0.005 -0.048 -0.030 0.006
-0.030 0.038 -10.249 0.021 -0.055 12.660 -0.028 0.073
-0.019 0.024 0.021 -10.243 0.058 -0.028 12.652 -0.078
0.004 -0.005 -0.055 0.058 -10.341 0.073 -0.078 12.783
0.037 -0.048 12.660 -0.028 0.073 -15.557 0.037 -0.098
0.024 -0.030 -0.028 12.652 -0.078 0.037 -15.546 0.105
-0.005 0.006 0.073 -0.078 12.783 -0.098 0.105 -15.722
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.104 0.063 -0.012 0.042 0.025 -0.005
0.584 0.141 0.095 0.061 -0.012 0.018 0.012 -0.003
0.104 0.095 2.288 -0.046 0.112 0.289 -0.029 0.075
0.063 0.061 -0.046 2.287 -0.117 -0.029 0.282 -0.079
-0.012 -0.012 0.112 -0.117 2.477 0.075 -0.080 0.415
0.042 0.018 0.289 -0.029 0.075 0.041 -0.008 0.021
0.025 0.012 -0.029 0.282 -0.080 -0.008 0.041 -0.022
-0.005 -0.003 0.075 -0.079 0.415 0.021 -0.022 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 244.23063 1006.27736 -348.57389 -42.77615 -151.24558 -573.04645
Hartree 987.58759 1404.65329 483.02135 -20.30050 -97.02360 -415.33413
E(xc) -204.39641 -203.42129 -204.52850 -0.12047 -0.15113 -0.33237
Local -1820.34508 -2953.68117 -728.65607 53.09704 241.37456 976.84585
n-local 16.40141 15.88694 16.13765 -0.49016 -0.11051 0.57332
augment 7.89171 6.07334 8.09746 0.70978 0.31812 0.34352
Kinetic 757.90409 713.85854 764.44963 9.99613 6.43668 10.62164
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1930015 -2.8199359 -2.5193159 0.1156735 -0.4014468 -0.3286167
in kB -5.1157547 -4.5180374 -4.0363909 0.1853294 -0.6431889 -0.5265022
external PRESSURE = -4.5567276 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
-----------------------------------------------------------------------------------------------
-.452E+02 0.160E+03 0.635E+02 0.467E+02 -.172E+03 -.712E+02 -.157E+01 0.121E+02 0.780E+01 0.148E-03 -.635E-03 -.364E-03
-.508E+02 -.627E+02 0.726E+02 0.373E+02 0.620E+02 -.727E+02 0.135E+02 0.669E+00 0.825E-01 -.862E-03 0.239E-03 0.103E-03
0.656E+02 0.840E+02 -.164E+03 -.640E+02 -.916E+02 0.180E+03 -.160E+01 0.754E+01 -.159E+02 0.275E-04 0.234E-03 -.904E-04
0.665E+02 -.117E+03 0.811E+02 -.435E+02 0.981E+02 -.105E+03 -.232E+02 0.189E+02 0.236E+02 0.288E-03 -.116E-03 0.782E-03
0.864E+02 0.153E+03 0.491E+01 -.886E+02 -.156E+03 -.551E+01 0.205E+01 0.308E+01 0.688E+00 0.746E-03 -.504E-04 -.475E-03
-.156E+03 0.686E+02 0.391E+02 0.160E+03 -.696E+02 -.397E+02 -.399E+01 0.101E+01 0.623E+00 -.101E-02 0.465E-03 -.327E-05
0.717E+02 -.719E+02 -.155E+03 -.725E+02 0.743E+02 0.156E+03 0.860E+00 -.249E+01 -.169E+01 0.846E-05 0.175E-03 0.561E-04
-.500E+02 -.144E+03 0.457E+02 0.505E+02 0.148E+03 -.465E+02 -.353E+00 -.342E+01 0.696E+00 -.299E-03 -.912E-03 0.197E-03
0.240E+01 0.448E+02 -.241E+02 -.202E+01 -.474E+02 0.258E+02 -.368E+00 0.267E+01 -.166E+01 0.408E-04 -.574E-04 -.290E-04
0.396E+02 0.207E+02 0.309E+02 -.418E+02 -.209E+02 -.330E+02 0.227E+01 0.281E+00 0.214E+01 0.458E-04 -.261E-04 -.243E-04
-.280E+02 0.229E+02 0.413E+02 0.292E+02 -.243E+02 -.443E+02 -.115E+01 0.127E+01 0.275E+01 -.431E-04 -.974E-04 0.366E-05
-.432E+02 0.927E+01 -.273E+02 0.455E+02 -.942E+01 0.298E+02 -.224E+01 0.929E-01 -.227E+01 -.303E-04 -.363E-04 -.208E-05
0.434E+02 -.835E+01 -.270E+02 -.461E+02 0.847E+01 0.281E+02 0.291E+01 -.203E+00 -.996E+00 0.297E-04 -.496E-05 0.322E-05
-.189E+02 -.227E+02 -.431E+02 0.208E+02 0.238E+02 0.451E+02 -.209E+01 -.111E+01 -.205E+01 -.282E-04 0.297E-04 -.367E-04
0.179E+02 -.348E+02 0.574E+01 -.206E+02 0.363E+02 -.509E+01 0.276E+01 -.142E+01 -.611E+00 0.525E-04 0.239E-04 0.246E-04
-.149E+02 -.186E+02 0.394E+02 0.157E+02 0.191E+02 -.423E+02 -.828E+00 -.554E+00 0.292E+01 -.152E-04 0.497E-04 0.300E-04
-.320E+02 -.250E+02 -.165E+02 0.342E+02 0.260E+02 0.183E+02 -.226E+01 -.103E+01 -.179E+01 -.989E-04 0.136E-04 -.470E-04
0.571E+02 -.889E+02 0.169E+02 -.612E+02 0.956E+02 -.181E+02 0.416E+01 -.692E+01 0.120E+01 0.363E-04 0.336E-04 0.755E-04
-----------------------------------------------------------------------------------------------
0.111E+02 -.304E+02 -.155E+02 -.284E-13 -.995E-13 -.533E-13 -.111E+02 0.305E+02 0.155E+02 -.965E-03 -.671E-03 0.203E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65079 2.59207 4.88860 -0.063949 -0.057289 0.104504
5.51970 5.04078 4.23085 -0.031562 0.041971 -0.049751
2.88663 3.47932 6.76967 -0.031756 -0.070999 -0.090399
2.57871 5.81982 5.57830 -0.147233 0.268664 -0.026925
3.25665 2.29129 5.69256 -0.146257 0.091571 0.083606
5.94531 3.48812 4.46201 0.067730 0.014372 -0.014117
2.46038 5.04432 7.03526 0.034607 -0.098628 0.030373
5.74246 6.65008 4.00306 0.068522 0.068124 -0.113874
3.42807 1.03244 6.47020 0.009200 0.044330 -0.012528
2.17066 2.15428 4.67698 0.031046 0.026178 0.058700
6.47038 2.91285 3.20883 0.059300 -0.068277 -0.225490
6.97903 3.44135 5.52216 0.074655 -0.049975 0.190071
1.04676 5.14558 7.52749 0.164772 -0.078497 0.047861
3.44765 5.58244 8.02109 -0.140168 -0.003520 -0.028535
4.45976 7.34183 4.28636 0.030034 0.098833 0.034757
6.14395 6.91358 2.58893 -0.010424 -0.029331 -0.026865
6.84244 7.15133 4.88423 -0.071625 -0.002741 0.052513
2.07153 6.64370 5.46401 0.103109 -0.194787 -0.013902
-----------------------------------------------------------------------------------
total drift: 0.001322 0.006960 0.003902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3115206743 eV
energy without entropy= -90.3363692058 energy(sigma->0) = -90.31980352
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.223
2 1.231 2.988 0.004 4.223
3 1.234 2.976 0.005 4.214
4 1.245 2.946 0.010 4.201
5 0.669 0.952 0.308 1.928
6 0.670 0.971 0.323 1.963
7 0.673 0.956 0.299 1.928
8 0.686 0.980 0.207 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.154
13 0.151 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 0.151 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 9.16 15.76 1.16 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.379
User time (sec): 159.511
System time (sec): 0.868
Elapsed time (sec): 160.562
Maximum memory used (kb): 889644.
Average memory used (kb): N/A
Minor page faults: 178610
Major page faults: 0
Voluntary context switches: 4020