./iterations/neb0_image04_iter245_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 07:56:35
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 0.261 0.491- 6 1.64 5 1.64
2 0.554 0.505 0.426- 6 1.64 8 1.65
3 0.286 0.347 0.676- 7 1.64 5 1.64
4 0.246 0.581 0.555- 18 0.97 7 1.66
5 0.325 0.229 0.569- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.597 0.348 0.447- 11 1.50 12 1.50 1 1.64 2 1.64
7 0.244 0.503 0.701- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.578 0.666 0.400- 16 1.49 15 1.50 17 1.50 2 1.65
9 0.343 0.104 0.646- 5 1.48
10 0.218 0.215 0.467- 5 1.48
11 0.648 0.290 0.319- 6 1.50
12 0.701 0.341 0.555- 6 1.50
13 0.106 0.511 0.757- 7 1.49
14 0.344 0.560 0.796- 7 1.49
15 0.452 0.739 0.434- 8 1.50
16 0.615 0.690 0.257- 8 1.49
17 0.690 0.716 0.485- 8 1.50
18 0.198 0.665 0.548- 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)
0.465134010 0.261195420 0.491401350
0.554298810 0.504972300 0.425899710
0.286336960 0.347029120 0.676337560
0.245693310 0.580926530 0.554911680
0.324572900 0.229306540 0.569106720
0.596590060 0.348241600 0.447238310
0.244185490 0.503222120 0.701451830
0.577885060 0.665899380 0.399806710
0.343216920 0.104250170 0.646000680
0.217720470 0.214554610 0.467186170
0.647934900 0.289991290 0.318907790
0.700853280 0.341357310 0.555220640
0.106456660 0.511286220 0.757421760
0.344180870 0.559927040 0.795761380
0.451674610 0.738591110 0.434116670
0.614953980 0.690454470 0.257171580
0.690466470 0.716177320 0.485474780
0.197931200 0.665135270 0.547642890
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)
0.46513401 0.26119542 0.49140135
0.55429881 0.50497230 0.42589971
0.28633696 0.34702912 0.67633756
0.24569331 0.58092653 0.55491168
0.32457290 0.22930654 0.56910672
0.59659006 0.34824160 0.44723831
0.24418549 0.50322212 0.70145183
0.57788506 0.66589938 0.39980671
0.34321692 0.10425017 0.64600068
0.21772047 0.21455461 0.46718617
0.64793490 0.28999129 0.31890779
0.70085328 0.34135731 0.55522064
0.10645666 0.51128622 0.75742176
0.34418087 0.55992704 0.79576138
0.45167461 0.73859111 0.43411667
0.61495398 0.69045447 0.25717158
0.69046647 0.71617732 0.48547478
0.19793120 0.66513527 0.54764289
position of ions in cartesian coordinates (Angst):
4.65134010 2.61195420 4.91401350
5.54298810 5.04972300 4.25899710
2.86336960 3.47029120 6.76337560
2.45693310 5.80926530 5.54911680
3.24572900 2.29306540 5.69106720
5.96590060 3.48241600 4.47238310
2.44185490 5.03222120 7.01451830
5.77885060 6.65899380 3.99806710
3.43216920 1.04250170 6.46000680
2.17720470 2.14554610 4.67186170
6.47934900 2.89991290 3.18907790
7.00853280 3.41357310 5.55220640
1.06456660 5.11286220 7.57421760
3.44180870 5.59927040 7.95761380
4.51674610 7.38591110 4.34116670
6.14953980 6.90454470 2.57171580
6.90466470 7.16177320 4.85474780
1.97931200 6.65135270 5.47642890
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4070 (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) : 0.3668440E+03 (-0.1429321E+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 = 884.17622291
-Hartree energ DENC = -2678.64246149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77801137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00682658
eigenvalues EBANDS = -271.19938925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.84402811 eV
energy without entropy = 366.83720153 energy(sigma->0) = 366.84175259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3657423E+03 (-0.3546029E+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 = 884.17622291
-Hartree energ DENC = -2678.64246149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77801137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00355531
eigenvalues EBANDS = -636.93837578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.10177031 eV
energy without entropy = 1.09821500 energy(sigma->0) = 1.10058520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9720069E+02 (-0.9691186E+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 = 884.17622291
-Hartree energ DENC = -2678.64246149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77801137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02352575
eigenvalues EBANDS = -734.15903287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09891633 eV
energy without entropy = -96.12244209 energy(sigma->0) = -96.10675825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4181296E+01 (-0.4172410E+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 = 884.17622291
-Hartree energ DENC = -2678.64246149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77801137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02678329
eigenvalues EBANDS = -738.34358651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28021244 eV
energy without entropy = -100.30699573 energy(sigma->0) = -100.28914020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8186784E-01 (-0.8183931E-01)
number of electron 49.9999837 magnetization
augmentation part 2.6840092 magnetization
Broyden mixing:
rms(total) = 0.22293E+01 rms(broyden)= 0.22282E+01
rms(prec ) = 0.27430E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2678.64246149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77801137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02657131
eigenvalues EBANDS = -738.42524236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36208028 eV
energy without entropy = -100.38865158 energy(sigma->0) = -100.37093738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8692909E+01 (-0.3124165E+01)
number of electron 49.9999862 magnetization
augmentation part 2.1185565 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2782.76353019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54184067
PAW double counting = 3109.28407484 -3047.71259110
entropy T*S EENTRO = 0.02625710
eigenvalues EBANDS = -630.85659708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66917166 eV
energy without entropy = -91.69542876 energy(sigma->0) = -91.67792403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8485388E+00 (-0.1805407E+00)
number of electron 49.9999863 magnetization
augmentation part 2.0353845 magnetization
Broyden mixing:
rms(total) = 0.48464E+00 rms(broyden)= 0.48454E+00
rms(prec ) = 0.59633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
1.1183 1.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2809.16545220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63130621
PAW double counting = 4723.53083391 -4662.07523490
entropy T*S EENTRO = 0.02628008
eigenvalues EBANDS = -605.57974005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82063286 eV
energy without entropy = -90.84691294 energy(sigma->0) = -90.82939288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4082907E+00 (-0.5450217E-01)
number of electron 49.9999863 magnetization
augmentation part 2.0535665 magnetization
Broyden mixing:
rms(total) = 0.17947E+00 rms(broyden)= 0.17941E+00
rms(prec ) = 0.24896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
2.0847 1.0609 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2825.07967586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90557263
PAW double counting = 5439.34839836 -5377.90518492
entropy T*S EENTRO = 0.02533303
eigenvalues EBANDS = -590.51815947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41234212 eV
energy without entropy = -90.43767515 energy(sigma->0) = -90.42078646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8963455E-01 (-0.1466650E-01)
number of electron 49.9999862 magnetization
augmentation part 2.0635718 magnetization
Broyden mixing:
rms(total) = 0.61675E-01 rms(broyden)= 0.61556E-01
rms(prec ) = 0.11558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.2650 1.1172 1.1172 0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2838.93140594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79523682
PAW double counting = 5740.12463810 -5678.72606326
entropy T*S EENTRO = 0.02644249
eigenvalues EBANDS = -577.42292989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32270757 eV
energy without entropy = -90.34915006 energy(sigma->0) = -90.33152174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1784252E-01 (-0.4097926E-02)
number of electron 49.9999863 magnetization
augmentation part 2.0558757 magnetization
Broyden mixing:
rms(total) = 0.36312E-01 rms(broyden)= 0.36301E-01
rms(prec ) = 0.73397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.2066 1.6357 1.0346 1.0346 0.7597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2845.83391593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13706521
PAW double counting = 5800.53456515 -5739.16017810
entropy T*S EENTRO = 0.02451393
eigenvalues EBANDS = -570.81828941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30486505 eV
energy without entropy = -90.32937898 energy(sigma->0) = -90.31303636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2040899E-02 (-0.1639053E-02)
number of electron 49.9999864 magnetization
augmentation part 2.0493110 magnetization
Broyden mixing:
rms(total) = 0.29400E-01 rms(broyden)= 0.29343E-01
rms(prec ) = 0.56564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
2.3290 2.3290 1.0419 1.0419 0.7720 0.7720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2850.65129339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27267290
PAW double counting = 5771.75257019 -5710.36313513
entropy T*S EENTRO = 0.02402949
eigenvalues EBANDS = -566.15312412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30690595 eV
energy without entropy = -90.33093544 energy(sigma->0) = -90.31491578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2239882E-02 (-0.4159387E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0514856 magnetization
Broyden mixing:
rms(total) = 0.16261E-01 rms(broyden)= 0.16180E-01
rms(prec ) = 0.34416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
2.5446 2.5446 1.1736 1.1736 0.9627 0.6996 0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2853.36519919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32918886
PAW double counting = 5742.30840049 -5680.89759287
entropy T*S EENTRO = 0.02482652
eigenvalues EBANDS = -563.52014375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30914583 eV
energy without entropy = -90.33397235 energy(sigma->0) = -90.31742134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3187350E-02 (-0.3328941E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0538653 magnetization
Broyden mixing:
rms(total) = 0.10929E-01 rms(broyden)= 0.10914E-01
rms(prec ) = 0.21338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
2.8147 2.4799 1.5987 1.1302 1.1302 0.9095 0.6969 0.6969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2854.86944320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34290021
PAW double counting = 5725.74370225 -5664.31585364
entropy T*S EENTRO = 0.02413553
eigenvalues EBANDS = -562.04914843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31233318 eV
energy without entropy = -90.33646871 energy(sigma->0) = -90.32037836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3717025E-02 (-0.1961686E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0527035 magnetization
Broyden mixing:
rms(total) = 0.52894E-02 rms(broyden)= 0.52850E-02
rms(prec ) = 0.11456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6037
4.2468 2.5109 2.1302 1.1406 1.1406 1.0012 0.9030 0.6800 0.6800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2856.68246936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38528254
PAW double counting = 5726.95262611 -5665.52661079
entropy T*S EENTRO = 0.02425997
eigenvalues EBANDS = -560.28051278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31605020 eV
energy without entropy = -90.34031017 energy(sigma->0) = -90.32413686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2633286E-02 (-0.7213055E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0515551 magnetization
Broyden mixing:
rms(total) = 0.56508E-02 rms(broyden)= 0.56456E-02
rms(prec ) = 0.92687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
4.4317 2.5818 2.3123 1.1061 1.1061 1.1527 1.1527 0.9165 0.6898 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2857.49620106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38911595
PAW double counting = 5724.61921107 -5663.19272500
entropy T*S EENTRO = 0.02411448
eigenvalues EBANDS = -559.47357304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31868349 eV
energy without entropy = -90.34279797 energy(sigma->0) = -90.32672165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2247807E-02 (-0.6042572E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0527566 magnetization
Broyden mixing:
rms(total) = 0.43496E-02 rms(broyden)= 0.43329E-02
rms(prec ) = 0.72051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7222
5.7037 2.7229 2.2828 1.8076 1.1159 1.1159 0.9466 0.9466 0.9198 0.6912
0.6912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2857.59798448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38097637
PAW double counting = 5724.08680885 -5662.65884206
entropy T*S EENTRO = 0.02437076
eigenvalues EBANDS = -559.36763484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32093130 eV
energy without entropy = -90.34530206 energy(sigma->0) = -90.32905489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1147768E-02 (-0.2512347E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0528210 magnetization
Broyden mixing:
rms(total) = 0.36959E-02 rms(broyden)= 0.36943E-02
rms(prec ) = 0.50785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
5.8854 2.9091 2.1764 2.1764 1.1374 1.1374 0.9533 0.9533 0.9409 0.8736
0.6871 0.6871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2857.56937699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37283674
PAW double counting = 5722.99239868 -5661.56461518
entropy T*S EENTRO = 0.02425023
eigenvalues EBANDS = -559.38894665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32207907 eV
energy without entropy = -90.34632929 energy(sigma->0) = -90.33016247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.5481184E-03 (-0.1429979E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0525599 magnetization
Broyden mixing:
rms(total) = 0.18012E-02 rms(broyden)= 0.18003E-02
rms(prec ) = 0.27302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
6.3513 3.1163 2.3585 1.9802 1.0576 1.0576 1.1813 1.1813 1.0362 0.6899
0.6899 0.8453 0.8453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2857.61661307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37350133
PAW double counting = 5725.30257102 -5663.87507456
entropy T*S EENTRO = 0.02425087
eigenvalues EBANDS = -559.34263688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32262718 eV
energy without entropy = -90.34687805 energy(sigma->0) = -90.33071081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2476150E-03 (-0.6922123E-05)
number of electron 49.9999863 magnetization
augmentation part 2.0523040 magnetization
Broyden mixing:
rms(total) = 0.11668E-02 rms(broyden)= 0.11634E-02
rms(prec ) = 0.15563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
6.6701 3.3712 2.4110 2.1808 1.3854 1.0805 1.0805 0.9844 0.9844 0.8646
0.6900 0.6900 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2857.61768783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37369179
PAW double counting = 5726.13107533 -5664.70355283
entropy T*S EENTRO = 0.02420599
eigenvalues EBANDS = -559.34198136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32287480 eV
energy without entropy = -90.34708078 energy(sigma->0) = -90.33094346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1519016E-03 (-0.1287708E-05)
number of electron 49.9999863 magnetization
augmentation part 2.0522901 magnetization
Broyden mixing:
rms(total) = 0.96694E-03 rms(broyden)= 0.96656E-03
rms(prec ) = 0.12560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
7.2426 3.9717 2.5775 2.3310 1.5488 1.0705 1.0705 1.1813 1.1813 1.1769
0.6902 0.6902 0.9002 0.9002 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2857.62605248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37412809
PAW double counting = 5725.84523023 -5664.41762459
entropy T*S EENTRO = 0.02420069
eigenvalues EBANDS = -559.33428275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32302670 eV
energy without entropy = -90.34722739 energy(sigma->0) = -90.33109360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.1079333E-03 (-0.2375266E-05)
number of electron 49.9999863 magnetization
augmentation part 2.0522389 magnetization
Broyden mixing:
rms(total) = 0.43899E-03 rms(broyden)= 0.43828E-03
rms(prec ) = 0.61551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8577
7.6177 4.3966 2.5585 2.5585 1.7285 1.5647 1.0512 1.0512 1.1282 1.1282
0.6895 0.6895 0.9529 0.9529 0.8614 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2857.62179617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37407286
PAW double counting = 5725.09525809 -5663.66769565
entropy T*S EENTRO = 0.02419720
eigenvalues EBANDS = -559.33854508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32313463 eV
energy without entropy = -90.34733184 energy(sigma->0) = -90.33120037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3184332E-04 (-0.5338421E-06)
number of electron 49.9999863 magnetization
augmentation part 2.0522919 magnetization
Broyden mixing:
rms(total) = 0.27580E-03 rms(broyden)= 0.27564E-03
rms(prec ) = 0.36974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
7.7099 4.6201 2.6644 2.5497 2.0111 1.0939 1.0939 1.1636 1.1636 1.1997
1.1997 0.6899 0.6899 0.9722 0.8884 0.8884 0.8457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2857.60962560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37353724
PAW double counting = 5724.75265881 -5663.32502204
entropy T*S EENTRO = 0.02420168
eigenvalues EBANDS = -559.35029068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32316648 eV
energy without entropy = -90.34736816 energy(sigma->0) = -90.33123370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.8835937E-05 (-0.1866284E-06)
number of electron 49.9999863 magnetization
augmentation part 2.0522919 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.17622291
-Hartree energ DENC = -2857.60787180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37348830
PAW double counting = 5724.67597939 -5663.24829973
entropy T*S EENTRO = 0.02420687
eigenvalues EBANDS = -559.35205244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32317531 eV
energy without entropy = -90.34738219 energy(sigma->0) = -90.33124427
--------------------------------------------------------------------------------------------------------
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 -79.6326 2 -79.5838 3 -79.6495 4 -79.5435 5 -93.0511
6 -93.0975 7 -92.9445 8 -92.6760 9 -39.6070 10 -39.6037
11 -39.5567 12 -39.5352 13 -39.5079 14 -39.4851 15 -39.5718
16 -39.5994 17 -39.5536 18 -43.9472
E-fermi : -5.6840 XC(G=0): -2.6722 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1804 2.00000
2 -23.9119 2.00000
3 -23.5927 2.00000
4 -23.2805 2.00000
5 -14.1118 2.00000
6 -13.3868 2.00000
7 -12.4764 2.00000
8 -11.4869 2.00000
9 -10.4153 2.00000
10 -9.8502 2.00000
11 -9.3814 2.00000
12 -9.2836 2.00000
13 -8.7560 2.00000
14 -8.6465 2.00000
15 -8.4617 2.00000
16 -8.0114 2.00000
17 -7.8439 2.00000
18 -7.3251 2.00000
19 -7.1873 2.00000
20 -7.1129 2.00000
21 -6.6888 2.00000
22 -6.3700 2.00001
23 -6.1962 2.00175
24 -5.8677 2.02889
25 -5.8390 1.96661
26 -0.0921 0.00000
27 0.1531 0.00000
28 0.4992 0.00000
29 0.6364 0.00000
30 0.9650 0.00000
31 1.1797 0.00000
32 1.3950 0.00000
33 1.4979 0.00000
34 1.6025 0.00000
35 1.7411 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1809 2.00000
2 -23.9124 2.00000
3 -23.5931 2.00000
4 -23.2810 2.00000
5 -14.1119 2.00000
6 -13.3872 2.00000
7 -12.4767 2.00000
8 -11.4878 2.00000
9 -10.4137 2.00000
10 -9.8515 2.00000
11 -9.3809 2.00000
12 -9.2875 2.00000
13 -8.7561 2.00000
14 -8.6442 2.00000
15 -8.4626 2.00000
16 -8.0128 2.00000
17 -7.8448 2.00000
18 -7.3245 2.00000
19 -7.1871 2.00000
20 -7.1149 2.00000
21 -6.6905 2.00000
22 -6.3721 2.00001
23 -6.1968 2.00173
24 -5.8647 2.02399
25 -5.8450 1.98264
26 0.1057 0.00000
27 0.2132 0.00000
28 0.4632 0.00000
29 0.5691 0.00000
30 0.8951 0.00000
31 1.0227 0.00000
32 1.3827 0.00000
33 1.4524 0.00000
34 1.5994 0.00000
35 1.6444 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1809 2.00000
2 -23.9123 2.00000
3 -23.5932 2.00000
4 -23.2812 2.00000
5 -14.1115 2.00000
6 -13.3872 2.00000
7 -12.4781 2.00000
8 -11.4874 2.00000
9 -10.4103 2.00000
10 -9.8529 2.00000
11 -9.3873 2.00000
12 -9.2846 2.00000
13 -8.7550 2.00000
14 -8.6409 2.00000
15 -8.4635 2.00000
16 -8.0131 2.00000
17 -7.8494 2.00000
18 -7.3210 2.00000
19 -7.1915 2.00000
20 -7.1128 2.00000
21 -6.6889 2.00000
22 -6.3701 2.00001
23 -6.1983 2.00167
24 -5.8686 2.03034
25 -5.8366 1.95995
26 -0.0182 0.00000
27 0.2479 0.00000
28 0.4850 0.00000
29 0.6857 0.00000
30 0.8587 0.00000
31 1.0134 0.00000
32 1.1509 0.00000
33 1.5480 0.00000
34 1.6738 0.00000
35 1.7684 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1810 2.00000
2 -23.9123 2.00000
3 -23.5931 2.00000
4 -23.2810 2.00000
5 -14.1120 2.00000
6 -13.3870 2.00000
7 -12.4768 2.00000
8 -11.4875 2.00000
9 -10.4153 2.00000
10 -9.8508 2.00000
11 -9.3818 2.00000
12 -9.2842 2.00000
13 -8.7563 2.00000
14 -8.6468 2.00000
15 -8.4623 2.00000
16 -8.0126 2.00000
17 -7.8445 2.00000
18 -7.3255 2.00000
19 -7.1874 2.00000
20 -7.1143 2.00000
21 -6.6895 2.00000
22 -6.3705 2.00001
23 -6.1972 2.00172
24 -5.8677 2.02896
25 -5.8406 1.97116
26 -0.0402 0.00000
27 0.1805 0.00000
28 0.5598 0.00000
29 0.6831 0.00000
30 0.7298 0.00000
31 1.2144 0.00000
32 1.3534 0.00000
33 1.4600 0.00000
34 1.6018 0.00000
35 1.6651 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1808 2.00000
2 -23.9124 2.00000
3 -23.5931 2.00000
4 -23.2812 2.00000
5 -14.1115 2.00000
6 -13.3873 2.00000
7 -12.4779 2.00000
8 -11.4878 2.00000
9 -10.4083 2.00000
10 -9.8535 2.00000
11 -9.3864 2.00000
12 -9.2879 2.00000
13 -8.7545 2.00000
14 -8.6382 2.00000
15 -8.4638 2.00000
16 -8.0139 2.00000
17 -7.8497 2.00000
18 -7.3197 2.00000
19 -7.1906 2.00000
20 -7.1142 2.00000
21 -6.6896 2.00000
22 -6.3718 2.00001
23 -6.1982 2.00168
24 -5.8650 2.02444
25 -5.8415 1.97365
26 0.1741 0.00000
27 0.2998 0.00000
28 0.5005 0.00000
29 0.5881 0.00000
30 0.8338 0.00000
31 0.9909 0.00000
32 1.2106 0.00000
33 1.3955 0.00000
34 1.4317 0.00000
35 1.6881 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1808 2.00000
2 -23.9122 2.00000
3 -23.5932 2.00000
4 -23.2811 2.00000
5 -14.1115 2.00000
6 -13.3871 2.00000
7 -12.4781 2.00000
8 -11.4875 2.00000
9 -10.4100 2.00000
10 -9.8531 2.00000
11 -9.3872 2.00000
12 -9.2846 2.00000
13 -8.7547 2.00000
14 -8.6406 2.00000
15 -8.4636 2.00000
16 -8.0136 2.00000
17 -7.8493 2.00000
18 -7.3209 2.00000
19 -7.1909 2.00000
20 -7.1133 2.00000
21 -6.6886 2.00000
22 -6.3699 2.00001
23 -6.1989 2.00165
24 -5.8678 2.02913
25 -5.8374 1.96235
26 0.0016 0.00000
27 0.3006 0.00000
28 0.5104 0.00000
29 0.6880 0.00000
30 0.8651 0.00000
31 0.9518 0.00000
32 1.2901 0.00000
33 1.4177 0.00000
34 1.5428 0.00000
35 1.6150 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1810 2.00000
2 -23.9123 2.00000
3 -23.5930 2.00000
4 -23.2811 2.00000
5 -14.1120 2.00000
6 -13.3871 2.00000
7 -12.4768 2.00000
8 -11.4878 2.00000
9 -10.4133 2.00000
10 -9.8517 2.00000
11 -9.3810 2.00000
12 -9.2877 2.00000
13 -8.7558 2.00000
14 -8.6440 2.00000
15 -8.4626 2.00000
16 -8.0135 2.00000
17 -7.8446 2.00000
18 -7.3241 2.00000
19 -7.1865 2.00000
20 -7.1154 2.00000
21 -6.6903 2.00000
22 -6.3719 2.00001
23 -6.1971 2.00172
24 -5.8639 2.02255
25 -5.8459 1.98478
26 0.0988 0.00000
27 0.2458 0.00000
28 0.5612 0.00000
29 0.6619 0.00000
30 0.9208 0.00000
31 0.9567 0.00000
32 1.2432 0.00000
33 1.3518 0.00000
34 1.5362 0.00000
35 1.6533 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1804 2.00000
2 -23.9120 2.00000
3 -23.5927 2.00000
4 -23.2807 2.00000
5 -14.1114 2.00000
6 -13.3870 2.00000
7 -12.4777 2.00000
8 -11.4874 2.00000
9 -10.4079 2.00000
10 -9.8535 2.00000
11 -9.3861 2.00000
12 -9.2878 2.00000
13 -8.7538 2.00000
14 -8.6376 2.00000
15 -8.4635 2.00000
16 -8.0142 2.00000
17 -7.8492 2.00000
18 -7.3189 2.00000
19 -7.1895 2.00000
20 -7.1140 2.00000
21 -6.6888 2.00000
22 -6.3709 2.00001
23 -6.1983 2.00167
24 -5.8637 2.02220
25 -5.8419 1.97465
26 0.1581 0.00000
27 0.3413 0.00000
28 0.5605 0.00000
29 0.6059 0.00000
30 0.8990 0.00000
31 1.0559 0.00000
32 1.1372 0.00000
33 1.3294 0.00000
34 1.5292 0.00000
35 1.5658 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
13.674 -16.754 -0.027 -0.017 0.004 0.034 0.021 -0.005
-16.754 20.557 0.034 0.021 -0.005 -0.043 -0.027 0.006
-0.027 0.034 -10.238 0.021 -0.054 12.644 -0.027 0.072
-0.017 0.021 0.021 -10.232 0.058 -0.027 12.636 -0.077
0.004 -0.005 -0.054 0.058 -10.334 0.072 -0.077 12.773
0.034 -0.043 12.644 -0.027 0.072 -15.535 0.037 -0.097
0.021 -0.027 -0.027 12.636 -0.077 0.037 -15.524 0.104
-0.005 0.006 0.072 -0.077 12.773 -0.097 0.104 -15.707
total augmentation occupancy for first ion, spin component: 1
3.027 0.583 0.094 0.057 -0.015 0.038 0.023 -0.006
0.583 0.140 0.087 0.053 -0.013 0.017 0.010 -0.003
0.094 0.087 2.282 -0.046 0.110 0.286 -0.029 0.074
0.057 0.053 -0.046 2.285 -0.115 -0.029 0.280 -0.079
-0.015 -0.013 0.110 -0.115 2.477 0.074 -0.079 0.417
0.038 0.017 0.286 -0.029 0.074 0.040 -0.008 0.021
0.023 0.010 -0.029 0.280 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.417 0.021 -0.022 0.079
------------------------ 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 272.91992 985.54129 -374.28702 -50.85964 -150.97660 -550.66726
Hartree 1014.94244 1383.88254 458.79095 -24.83574 -99.18947 -399.16972
E(xc) -204.29481 -203.31078 -204.41790 -0.12666 -0.14304 -0.32268
Local -1876.77835 -2911.28680 -678.88683 65.55242 244.09674 938.42884
n-local 16.00513 15.83468 15.85556 -0.52329 0.00503 0.62858
augment 7.95706 6.02444 8.16414 0.70690 0.27607 0.32498
Kinetic 758.21505 712.46645 764.05005 10.14553 5.87905 10.51605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5005042 -3.3151385 -3.1979882 0.0595254 -0.0522157 -0.2612142
in kB -5.6084285 -5.3114398 -5.1237443 0.0953703 -0.0836589 -0.4185114
external PRESSURE = -5.3478708 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
-----------------------------------------------------------------------------------------------
-.472E+02 0.155E+03 0.611E+02 0.488E+02 -.167E+03 -.679E+02 -.151E+01 0.110E+02 0.673E+01 0.257E-03 -.882E-03 -.308E-03
-.494E+02 -.640E+02 0.663E+02 0.358E+02 0.633E+02 -.653E+02 0.137E+02 0.640E+00 -.112E+01 0.417E-03 -.287E-03 0.102E-03
0.651E+02 0.828E+02 -.164E+03 -.640E+02 -.907E+02 0.180E+03 -.122E+01 0.790E+01 -.164E+02 -.144E-04 -.223E-03 -.231E-03
0.719E+02 -.112E+03 0.888E+02 -.519E+02 0.921E+02 -.114E+03 -.200E+02 0.198E+02 0.253E+02 0.370E-03 -.308E-03 0.599E-03
0.851E+02 0.154E+03 0.825E+01 -.872E+02 -.157E+03 -.870E+01 0.219E+01 0.312E+01 0.397E+00 0.635E-03 -.658E-03 -.644E-03
-.156E+03 0.693E+02 0.409E+02 0.160E+03 -.702E+02 -.413E+02 -.354E+01 0.104E+01 0.383E+00 -.956E-04 -.885E-03 0.110E-03
0.641E+02 -.735E+02 -.152E+03 -.654E+02 0.759E+02 0.154E+03 0.114E+01 -.225E+01 -.245E+01 -.112E-03 0.287E-03 0.254E-03
-.480E+02 -.142E+03 0.469E+02 0.488E+02 0.145E+03 -.475E+02 -.703E+00 -.357E+01 0.695E+00 0.658E-04 0.574E-03 -.794E-04
0.195E+01 0.453E+02 -.241E+02 -.154E+01 -.481E+02 0.258E+02 -.420E+00 0.272E+01 -.168E+01 0.456E-04 -.672E-04 -.590E-04
0.390E+02 0.211E+02 0.315E+02 -.414E+02 -.214E+02 -.338E+02 0.229E+01 0.314E+00 0.220E+01 0.700E-04 -.690E-04 -.133E-04
-.268E+02 0.225E+02 0.409E+02 0.277E+02 -.236E+02 -.434E+02 -.106E+01 0.121E+01 0.266E+01 0.295E-05 -.136E-03 0.292E-04
-.420E+02 0.969E+01 -.270E+02 0.440E+02 -.985E+01 0.291E+02 -.214E+01 0.134E+00 -.221E+01 0.104E-05 -.786E-04 -.358E-04
0.427E+02 -.796E+01 -.292E+02 -.456E+02 0.806E+01 0.305E+02 0.291E+01 -.166E+00 -.117E+01 -.166E-04 -.185E-04 0.750E-05
-.197E+02 -.237E+02 -.424E+02 0.218E+02 0.249E+02 0.444E+02 -.214E+01 -.119E+01 -.201E+01 0.821E-05 0.523E-04 -.342E-06
0.172E+02 -.342E+02 0.343E+01 -.196E+02 0.357E+02 -.277E+01 0.263E+01 -.146E+01 -.729E+00 0.669E-04 0.144E-03 -.296E-05
-.140E+02 -.180E+02 0.395E+02 0.147E+02 0.185E+02 -.425E+02 -.773E+00 -.517E+00 0.294E+01 0.100E-04 0.113E-03 0.112E-04
-.318E+02 -.246E+02 -.156E+02 0.339E+02 0.256E+02 0.173E+02 -.227E+01 -.102E+01 -.172E+01 -.827E-04 0.540E-04 -.554E-04
0.547E+02 -.908E+02 0.135E+02 -.586E+02 0.979E+02 -.144E+02 0.399E+01 -.718E+01 0.876E+00 -.570E-04 0.235E-03 0.414E-04
-----------------------------------------------------------------------------------------------
0.694E+01 -.306E+02 -.127E+02 -.284E-13 0.568E-13 -.142E-13 -.694E+01 0.306E+02 0.127E+02 0.157E-02 -.215E-02 -.274E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65134 2.61195 4.91401 0.127924 0.023981 -0.046230
5.54299 5.04972 4.25900 0.083847 -0.037626 -0.067218
2.86337 3.47029 6.76338 -0.052663 0.026724 -0.040471
2.45693 5.80927 5.54912 0.048504 -0.005662 0.050453
3.24573 2.29307 5.69107 0.133993 0.024821 -0.054182
5.96590 3.48242 4.47238 0.072180 0.041886 -0.000966
2.44185 5.03222 7.01452 -0.116198 0.112261 -0.048004
5.77885 6.65899 3.99807 0.019650 0.015558 0.118718
3.43217 1.04250 6.46001 -0.007489 -0.105056 0.084192
2.17720 2.14555 4.67186 -0.075385 0.028047 -0.049904
6.47935 2.89991 3.18908 -0.081745 0.102194 0.156399
7.00853 3.41357 5.55221 -0.151533 -0.027001 -0.121828
1.06457 5.11286 7.57422 -0.025608 -0.063652 0.108908
3.44181 5.59927 7.95761 0.024730 0.052004 0.017070
4.51675 7.38591 4.34117 0.144803 -0.038913 -0.065236
6.14954 6.90454 2.57172 -0.053795 -0.033172 -0.005513
6.90466 7.16177 4.85475 -0.101637 -0.047819 -0.024895
1.97931 6.65135 5.47643 0.010422 -0.068576 -0.011293
-----------------------------------------------------------------------------------
total drift: 0.001982 0.001345 -0.001835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3231753129 eV
energy without entropy= -90.3473821873 energy(sigma->0) = -90.33124427
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.221
2 1.231 2.980 0.004 4.215
3 1.234 2.981 0.005 4.220
4 1.244 2.947 0.010 4.201
5 0.671 0.960 0.313 1.943
6 0.666 0.949 0.310 1.925
7 0.674 0.962 0.302 1.938
8 0.685 0.972 0.202 1.859
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.75 1.15 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.875
User time (sec): 159.915
System time (sec): 0.960
Elapsed time (sec): 161.353
Maximum memory used (kb): 887116.
Average memory used (kb): N/A
Minor page faults: 153903
Major page faults: 0
Voluntary context switches: 4040