./iterations/neb0_image04_iter229_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 07:11:02
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 0.551 0.504 0.423- 6 1.63 8 1.64
3 0.289 0.348 0.677- 7 1.64 5 1.64
4 0.260 0.583 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 1.64
6 0.595 0.349 0.446- 11 1.47 12 1.48 2 1.63 1 1.63
7 0.247 0.504 0.703- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.573 0.665 0.400- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.343 0.103 0.647- 5 1.49
10 0.217 0.216 0.468- 5 1.49
11 0.647 0.291 0.321- 6 1.47
12 0.698 0.344 0.552- 6 1.48
13 0.105 0.515 0.752- 7 1.50
14 0.345 0.558 0.803- 7 1.49
15 0.445 0.734 0.428- 8 1.49
16 0.614 0.691 0.259- 8 1.49
17 0.683 0.715 0.489- 8 1.50
18 0.209 0.665 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)
0.465172800 0.258869120 0.488982640
0.551279960 0.503725630 0.422781810
0.289149280 0.348121270 0.676922480
0.259514870 0.582544010 0.558222420
0.325711730 0.229268970 0.569384790
0.594551060 0.348576030 0.446050720
0.246740140 0.504449190 0.703474730
0.573383130 0.664721100 0.400204450
0.342556440 0.103389720 0.647231510
0.216891040 0.215630190 0.468009040
0.647020850 0.291095560 0.320757410
0.697540830 0.344107890 0.552233090
0.105309030 0.514735010 0.751865560
0.344541020 0.558211360 0.802735740
0.445229880 0.734331310 0.428353040
0.613969890 0.691310810 0.258908160
0.682648350 0.714926250 0.489117550
0.208875700 0.664504410 0.545823040
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)
0.46517280 0.25886912 0.48898264
0.55127996 0.50372563 0.42278181
0.28914928 0.34812127 0.67692248
0.25951487 0.58254401 0.55822242
0.32571173 0.22926897 0.56938479
0.59455106 0.34857603 0.44605072
0.24674014 0.50444919 0.70347473
0.57338313 0.66472110 0.40020445
0.34255644 0.10338972 0.64723151
0.21689104 0.21563019 0.46800904
0.64702085 0.29109556 0.32075741
0.69754083 0.34410789 0.55223309
0.10530903 0.51473501 0.75186556
0.34454102 0.55821136 0.80273574
0.44522988 0.73433131 0.42835304
0.61396989 0.69131081 0.25890816
0.68264835 0.71492625 0.48911755
0.20887570 0.66450441 0.54582304
position of ions in cartesian coordinates (Angst):
4.65172800 2.58869120 4.88982640
5.51279960 5.03725630 4.22781810
2.89149280 3.48121270 6.76922480
2.59514870 5.82544010 5.58222420
3.25711730 2.29268970 5.69384790
5.94551060 3.48576030 4.46050720
2.46740140 5.04449190 7.03474730
5.73383130 6.64721100 4.00204450
3.42556440 1.03389720 6.47231510
2.16891040 2.15630190 4.68009040
6.47020850 2.91095560 3.20757410
6.97540830 3.44107890 5.52233090
1.05309030 5.14735010 7.51865560
3.44541020 5.58211360 8.02735740
4.45229880 7.34331310 4.28353040
6.13969890 6.91310810 2.58908160
6.82648350 7.14926250 4.89117550
2.08875700 6.64504410 5.45823040
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3684181E+03 (-0.1429371E+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 = 905.76835736
-Hartree energ DENC = -2698.98925069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86227445
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00242626
eigenvalues EBANDS = -270.94572051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.41805235 eV
energy without entropy = 368.42047861 energy(sigma->0) = 368.41886110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3667735E+03 (-0.3551476E+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 = 905.76835736
-Hartree energ DENC = -2698.98925069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86227445
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00329938
eigenvalues EBANDS = -637.72496746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.64453103 eV
energy without entropy = 1.64123165 energy(sigma->0) = 1.64343124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9768004E+02 (-0.9738990E+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 = 905.76835736
-Hartree energ DENC = -2698.98925069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86227445
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02673439
eigenvalues EBANDS = -735.42844122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03550772 eV
energy without entropy = -96.06224211 energy(sigma->0) = -96.04441918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4276511E+01 (-0.4267533E+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 = 905.76835736
-Hartree energ DENC = -2698.98925069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86227445
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02992402
eigenvalues EBANDS = -739.70814201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31201888 eV
energy without entropy = -100.34194290 energy(sigma->0) = -100.32199355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8338890E-01 (-0.8335341E-01)
number of electron 50.0000057 magnetization
augmentation part 2.6838613 magnetization
Broyden mixing:
rms(total) = 0.22375E+01 rms(broyden)= 0.22365E+01
rms(prec ) = 0.27509E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2698.98925069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86227445
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02983830
eigenvalues EBANDS = -739.79144520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39540778 eV
energy without entropy = -100.42524608 energy(sigma->0) = -100.40535388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8715759E+01 (-0.3117282E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1196472 magnetization
Broyden mixing:
rms(total) = 0.11727E+01 rms(broyden)= 0.11723E+01
rms(prec ) = 0.13110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2803.29261406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62805999
PAW double counting = 3121.80580207 -3060.24213373
entropy T*S EENTRO = 0.02614671
eigenvalues EBANDS = -632.00841877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67964923 eV
energy without entropy = -91.70579594 energy(sigma->0) = -91.68836480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8664283E+00 (-0.1782030E+00)
number of electron 50.0000044 magnetization
augmentation part 2.0367182 magnetization
Broyden mixing:
rms(total) = 0.48438E+00 rms(broyden)= 0.48429E+00
rms(prec ) = 0.59587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
1.1178 1.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2830.11742582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74135453
PAW double counting = 4760.46595849 -4699.02472378
entropy T*S EENTRO = 0.02612128
eigenvalues EBANDS = -606.30801419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81322092 eV
energy without entropy = -90.83934220 energy(sigma->0) = -90.82192801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4134719E+00 (-0.5496181E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0553413 magnetization
Broyden mixing:
rms(total) = 0.17569E+00 rms(broyden)= 0.17566E+00
rms(prec ) = 0.24242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
2.1354 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2846.33095475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03106637
PAW double counting = 5493.08560315 -5431.65967878
entropy T*S EENTRO = 0.02479549
eigenvalues EBANDS = -590.95408901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39974897 eV
energy without entropy = -90.42454446 energy(sigma->0) = -90.40801413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9138922E-01 (-0.1546227E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0638631 magnetization
Broyden mixing:
rms(total) = 0.54833E-01 rms(broyden)= 0.54769E-01
rms(prec ) = 0.10613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
2.2591 1.1325 1.1325 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2861.11403528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96920745
PAW double counting = 5809.96027810 -5748.58392705
entropy T*S EENTRO = 0.02645984
eigenvalues EBANDS = -576.96985136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30835975 eV
energy without entropy = -90.33481959 energy(sigma->0) = -90.31717970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1311410E-01 (-0.3513266E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0557217 magnetization
Broyden mixing:
rms(total) = 0.34353E-01 rms(broyden)= 0.34342E-01
rms(prec ) = 0.70493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
2.1784 1.7950 1.0513 1.0513 0.7812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2867.51755382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26597774
PAW double counting = 5851.29787426 -5789.94068472
entropy T*S EENTRO = 0.02495458
eigenvalues EBANDS = -570.82932224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29524565 eV
energy without entropy = -90.32020023 energy(sigma->0) = -90.30356384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1644784E-02 (-0.1134773E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0509501 magnetization
Broyden mixing:
rms(total) = 0.20954E-01 rms(broyden)= 0.20937E-01
rms(prec ) = 0.46202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.4056 2.4056 1.0794 1.0794 0.8419 0.8419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2872.27721793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39523604
PAW double counting = 5822.74083581 -5761.36482115
entropy T*S EENTRO = 0.02450543
eigenvalues EBANDS = -566.21893720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29689043 eV
energy without entropy = -90.32139586 energy(sigma->0) = -90.30505891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3262704E-02 (-0.2879819E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0532246 magnetization
Broyden mixing:
rms(total) = 0.13428E-01 rms(broyden)= 0.13399E-01
rms(prec ) = 0.29159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
2.5297 2.5297 1.1847 1.1847 0.9849 0.7618 0.7618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2875.12100645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45024632
PAW double counting = 5790.04282020 -5728.64273015
entropy T*S EENTRO = 0.02531663
eigenvalues EBANDS = -563.45830824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30015314 eV
energy without entropy = -90.32546977 energy(sigma->0) = -90.30859201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3105311E-02 (-0.1799340E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0548580 magnetization
Broyden mixing:
rms(total) = 0.10661E-01 rms(broyden)= 0.10649E-01
rms(prec ) = 0.20520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
3.2189 2.3381 1.9057 1.1610 1.1610 0.9747 0.7457 0.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2876.44814710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46450965
PAW double counting = 5777.66195530 -5716.25111716
entropy T*S EENTRO = 0.02472415
eigenvalues EBANDS = -562.15869185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30325845 eV
energy without entropy = -90.32798260 energy(sigma->0) = -90.31149983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) :-0.4162931E-02 (-0.2740074E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0528292 magnetization
Broyden mixing:
rms(total) = 0.58358E-02 rms(broyden)= 0.58260E-02
rms(prec ) = 0.10778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
4.0412 2.4545 2.1057 1.1371 1.1371 0.9570 0.8584 0.7178 0.7178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2878.62749479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51541284
PAW double counting = 5786.17378895 -5724.76525097
entropy T*S EENTRO = 0.02496449
eigenvalues EBANDS = -560.03235046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30742138 eV
energy without entropy = -90.33238587 energy(sigma->0) = -90.31574288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1454980E-02 (-0.3475046E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0526989 magnetization
Broyden mixing:
rms(total) = 0.47134E-02 rms(broyden)= 0.47121E-02
rms(prec ) = 0.81084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
4.2946 2.4376 2.4376 1.1581 1.1581 1.1841 1.1841 0.9413 0.7346 0.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2878.77765510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50410075
PAW double counting = 5781.46566614 -5720.05440023
entropy T*S EENTRO = 0.02485490
eigenvalues EBANDS = -559.87495139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30887636 eV
energy without entropy = -90.33373126 energy(sigma->0) = -90.31716133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 743
total energy-change (2. order) :-0.2712114E-02 (-0.1135359E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0539268 magnetization
Broyden mixing:
rms(total) = 0.46845E-02 rms(broyden)= 0.46804E-02
rms(prec ) = 0.67599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6784
5.4286 2.6944 2.1169 1.6992 1.0985 1.0985 0.9599 0.9599 0.9432 0.7318
0.7318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2878.94575928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49586427
PAW double counting = 5778.95403539 -5717.54129181
entropy T*S EENTRO = 0.02493176
eigenvalues EBANDS = -559.70287736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31158847 eV
energy without entropy = -90.33652023 energy(sigma->0) = -90.31989906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6855613E-03 (-0.1754959E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0536838 magnetization
Broyden mixing:
rms(total) = 0.38815E-02 rms(broyden)= 0.38806E-02
rms(prec ) = 0.53071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
5.6643 2.8725 2.1269 1.9722 1.1585 1.1585 0.9956 0.8825 0.7302 0.7302
0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2878.92834204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49025634
PAW double counting = 5777.83241281 -5716.42019567
entropy T*S EENTRO = 0.02484724
eigenvalues EBANDS = -559.71476127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31227404 eV
energy without entropy = -90.33712128 energy(sigma->0) = -90.32055645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.5722843E-03 (-0.1845209E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0535014 magnetization
Broyden mixing:
rms(total) = 0.14169E-02 rms(broyden)= 0.14147E-02
rms(prec ) = 0.22336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
6.1979 2.9781 2.4350 1.5514 1.5514 1.0060 1.0060 1.1660 1.1660 0.7337
0.7337 0.9113 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2878.96742775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48946452
PAW double counting = 5779.32991575 -5717.91738643
entropy T*S EENTRO = 0.02486859
eigenvalues EBANDS = -559.67578955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31284632 eV
energy without entropy = -90.33771491 energy(sigma->0) = -90.32113585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.4584283E-03 (-0.9348200E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0531779 magnetization
Broyden mixing:
rms(total) = 0.11477E-02 rms(broyden)= 0.11463E-02
rms(prec ) = 0.15655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7733
6.8053 3.4329 2.4887 2.1507 1.4284 0.9631 0.9631 1.1391 1.1391 0.9763
0.9365 0.9365 0.7335 0.7335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2879.00886749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49210460
PAW double counting = 5781.44601739 -5720.03395589
entropy T*S EENTRO = 0.02485542
eigenvalues EBANDS = -559.63696733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31330475 eV
energy without entropy = -90.33816016 energy(sigma->0) = -90.32158989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1910234E-03 (-0.1419978E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0531850 magnetization
Broyden mixing:
rms(total) = 0.10252E-02 rms(broyden)= 0.10252E-02
rms(prec ) = 0.13218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8190
7.2481 3.9398 2.6125 2.2519 1.0262 1.0262 1.3600 1.1851 1.1851 1.0700
1.0700 0.7335 0.7335 0.9219 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2878.99396778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49074126
PAW double counting = 5780.84506496 -5719.43278697
entropy T*S EENTRO = 0.02485866
eigenvalues EBANDS = -559.65091446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31349577 eV
energy without entropy = -90.33835443 energy(sigma->0) = -90.32178199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8374996E-04 (-0.1233372E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0531887 magnetization
Broyden mixing:
rms(total) = 0.47017E-03 rms(broyden)= 0.46998E-03
rms(prec ) = 0.62448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
7.6016 4.5118 2.5658 2.5658 2.0163 1.0150 1.0150 1.1620 1.1620 1.1191
1.1191 1.1224 0.7336 0.7336 0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2878.98579871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49034515
PAW double counting = 5780.35505066 -5718.94282172
entropy T*S EENTRO = 0.02485430
eigenvalues EBANDS = -559.65871776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31357952 eV
energy without entropy = -90.33843382 energy(sigma->0) = -90.32186429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.5126164E-04 (-0.1348877E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0532408 magnetization
Broyden mixing:
rms(total) = 0.29188E-03 rms(broyden)= 0.29138E-03
rms(prec ) = 0.36020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
7.7398 4.5584 2.6207 2.6207 1.8438 1.4742 1.0239 1.0239 1.1505 1.1505
1.1234 1.1234 0.7339 0.7339 0.9201 0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2878.97262145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48991539
PAW double counting = 5779.85503697 -5718.44282846
entropy T*S EENTRO = 0.02485426
eigenvalues EBANDS = -559.67149604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31363078 eV
energy without entropy = -90.33848504 energy(sigma->0) = -90.32191554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5914517E-05 (-0.2120869E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0532408 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.76835736
-Hartree energ DENC = -2878.97207925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48986524
PAW double counting = 5779.70787553 -5718.29560287
entropy T*S EENTRO = 0.02485422
eigenvalues EBANDS = -559.67205812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31363670 eV
energy without entropy = -90.33849091 energy(sigma->0) = -90.32192144
--------------------------------------------------------------------------------------------------------
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 -79.6740 2 -79.6050 3 -79.5980 4 -79.5389 5 -93.0841
6 -93.0090 7 -92.9533 8 -92.6288 9 -39.5957 10 -39.5578
11 -39.6053 12 -39.6083 13 -39.5253 14 -39.4362 15 -39.5862
16 -39.5355 17 -39.5932 18 -43.9335
E-fermi : -5.6892 XC(G=0): -2.6649 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1794 2.00000
2 -23.9523 2.00000
3 -23.5928 2.00000
4 -23.2965 2.00000
5 -14.1191 2.00000
6 -13.3896 2.00000
7 -12.4999 2.00000
8 -11.4681 2.00000
9 -10.4286 2.00000
10 -9.8557 2.00000
11 -9.3728 2.00000
12 -9.3119 2.00000
13 -8.7793 2.00000
14 -8.6830 2.00000
15 -8.4181 2.00000
16 -8.0595 2.00000
17 -7.8416 2.00000
18 -7.2972 2.00000
19 -7.1897 2.00000
20 -7.1161 2.00000
21 -6.6914 2.00000
22 -6.3801 2.00001
23 -6.1811 2.00277
24 -5.8803 2.03976
25 -5.8401 1.95505
26 -0.0842 0.00000
27 0.1924 0.00000
28 0.4891 0.00000
29 0.6506 0.00000
30 0.9719 0.00000
31 1.1568 0.00000
32 1.4062 0.00000
33 1.5046 0.00000
34 1.6144 0.00000
35 1.7957 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1799 2.00000
2 -23.9527 2.00000
3 -23.5932 2.00000
4 -23.2971 2.00000
5 -14.1193 2.00000
6 -13.3899 2.00000
7 -12.5002 2.00000
8 -11.4690 2.00000
9 -10.4270 2.00000
10 -9.8569 2.00000
11 -9.3735 2.00000
12 -9.3144 2.00000
13 -8.7792 2.00000
14 -8.6813 2.00000
15 -8.4187 2.00000
16 -8.0609 2.00000
17 -7.8424 2.00000
18 -7.2968 2.00000
19 -7.1896 2.00000
20 -7.1180 2.00000
21 -6.6928 2.00000
22 -6.3822 2.00001
23 -6.1820 2.00271
24 -5.8766 2.03453
25 -5.8464 1.97273
26 0.1161 0.00000
27 0.2370 0.00000
28 0.4771 0.00000
29 0.5680 0.00000
30 0.9060 0.00000
31 1.0181 0.00000
32 1.3465 0.00000
33 1.4471 0.00000
34 1.6606 0.00000
35 1.6884 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1798 2.00000
2 -23.9527 2.00000
3 -23.5933 2.00000
4 -23.2972 2.00000
5 -14.1189 2.00000
6 -13.3899 2.00000
7 -12.5015 2.00000
8 -11.4688 2.00000
9 -10.4238 2.00000
10 -9.8585 2.00000
11 -9.3794 2.00000
12 -9.3117 2.00000
13 -8.7787 2.00000
14 -8.6771 2.00000
15 -8.4203 2.00000
16 -8.0611 2.00000
17 -7.8467 2.00000
18 -7.2929 2.00000
19 -7.1939 2.00000
20 -7.1169 2.00000
21 -6.6915 2.00000
22 -6.3774 2.00001
23 -6.1856 2.00251
24 -5.8811 2.04084
25 -5.8373 1.94648
26 -0.0075 0.00000
27 0.2624 0.00000
28 0.4891 0.00000
29 0.6914 0.00000
30 0.8744 0.00000
31 1.0367 0.00000
32 1.1311 0.00000
33 1.5749 0.00000
34 1.7369 0.00000
35 1.7601 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1800 2.00000
2 -23.9527 2.00000
3 -23.5931 2.00000
4 -23.2971 2.00000
5 -14.1194 2.00000
6 -13.3898 2.00000
7 -12.5003 2.00000
8 -11.4687 2.00000
9 -10.4286 2.00000
10 -9.8563 2.00000
11 -9.3731 2.00000
12 -9.3126 2.00000
13 -8.7795 2.00000
14 -8.6833 2.00000
15 -8.4186 2.00000
16 -8.0609 2.00000
17 -7.8420 2.00000
18 -7.2976 2.00000
19 -7.1898 2.00000
20 -7.1174 2.00000
21 -6.6922 2.00000
22 -6.3806 2.00001
23 -6.1821 2.00271
24 -5.8803 2.03970
25 -5.8418 1.96004
26 -0.0313 0.00000
27 0.2184 0.00000
28 0.5536 0.00000
29 0.6927 0.00000
30 0.7210 0.00000
31 1.2413 0.00000
32 1.3551 0.00000
33 1.4463 0.00000
34 1.6078 0.00000
35 1.6560 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1798 2.00000
2 -23.9527 2.00000
3 -23.5932 2.00000
4 -23.2972 2.00000
5 -14.1189 2.00000
6 -13.3900 2.00000
7 -12.5014 2.00000
8 -11.4690 2.00000
9 -10.4219 2.00000
10 -9.8591 2.00000
11 -9.3795 2.00000
12 -9.3139 2.00000
13 -8.7781 2.00000
14 -8.6749 2.00000
15 -8.4203 2.00000
16 -8.0620 2.00000
17 -7.8469 2.00000
18 -7.2919 2.00000
19 -7.1932 2.00000
20 -7.1182 2.00000
21 -6.6921 2.00000
22 -6.3790 2.00001
23 -6.1858 2.00250
24 -5.8768 2.03484
25 -5.8424 1.96159
26 0.1812 0.00000
27 0.3171 0.00000
28 0.5205 0.00000
29 0.5742 0.00000
30 0.8335 0.00000
31 1.0181 0.00000
32 1.2047 0.00000
33 1.3864 0.00000
34 1.4470 0.00000
35 1.7274 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1798 2.00000
2 -23.9527 2.00000
3 -23.5932 2.00000
4 -23.2971 2.00000
5 -14.1189 2.00000
6 -13.3898 2.00000
7 -12.5016 2.00000
8 -11.4688 2.00000
9 -10.4234 2.00000
10 -9.8587 2.00000
11 -9.3792 2.00000
12 -9.3120 2.00000
13 -8.7783 2.00000
14 -8.6767 2.00000
15 -8.4202 2.00000
16 -8.0619 2.00000
17 -7.8465 2.00000
18 -7.2928 2.00000
19 -7.1932 2.00000
20 -7.1173 2.00000
21 -6.6912 2.00000
22 -6.3771 2.00001
23 -6.1860 2.00249
24 -5.8805 2.04008
25 -5.8382 1.94929
26 0.0132 0.00000
27 0.3180 0.00000
28 0.5084 0.00000
29 0.6948 0.00000
30 0.8549 0.00000
31 0.9771 0.00000
32 1.3000 0.00000
33 1.4265 0.00000
34 1.5452 0.00000
35 1.6338 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1800 2.00000
2 -23.9527 2.00000
3 -23.5930 2.00000
4 -23.2971 2.00000
5 -14.1193 2.00000
6 -13.3898 2.00000
7 -12.5003 2.00000
8 -11.4690 2.00000
9 -10.4266 2.00000
10 -9.8571 2.00000
11 -9.3733 2.00000
12 -9.3149 2.00000
13 -8.7789 2.00000
14 -8.6810 2.00000
15 -8.4187 2.00000
16 -8.0617 2.00000
17 -7.8422 2.00000
18 -7.2964 2.00000
19 -7.1893 2.00000
20 -7.1186 2.00000
21 -6.6927 2.00000
22 -6.3819 2.00001
23 -6.1823 2.00270
24 -5.8755 2.03297
25 -5.8473 1.97525
26 0.1113 0.00000
27 0.2679 0.00000
28 0.5577 0.00000
29 0.6702 0.00000
30 0.9396 0.00000
31 0.9610 0.00000
32 1.2407 0.00000
33 1.3580 0.00000
34 1.5081 0.00000
35 1.6442 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1794 2.00000
2 -23.9524 2.00000
3 -23.5928 2.00000
4 -23.2968 2.00000
5 -14.1188 2.00000
6 -13.3897 2.00000
7 -12.5012 2.00000
8 -11.4687 2.00000
9 -10.4214 2.00000
10 -9.8591 2.00000
11 -9.3791 2.00000
12 -9.3139 2.00000
13 -8.7773 2.00000
14 -8.6744 2.00000
15 -8.4199 2.00000
16 -8.0624 2.00000
17 -7.8465 2.00000
18 -7.2910 2.00000
19 -7.1920 2.00000
20 -7.1179 2.00000
21 -6.6913 2.00000
22 -6.3780 2.00001
23 -6.1857 2.00250
24 -5.8755 2.03304
25 -5.8428 1.96282
26 0.1656 0.00000
27 0.3592 0.00000
28 0.5774 0.00000
29 0.5984 0.00000
30 0.8851 0.00000
31 1.0632 0.00000
32 1.1503 0.00000
33 1.3388 0.00000
34 1.5128 0.00000
35 1.6292 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.030 -0.019 0.004 0.037 0.024 -0.005
-16.761 20.567 0.038 0.024 -0.005 -0.048 -0.030 0.006
-0.030 0.038 -10.248 0.021 -0.054 12.658 -0.027 0.072
-0.019 0.024 0.021 -10.242 0.058 -0.027 12.650 -0.078
0.004 -0.005 -0.054 0.058 -10.340 0.072 -0.078 12.781
0.037 -0.048 12.658 -0.027 0.072 -15.554 0.037 -0.097
0.024 -0.030 -0.027 12.650 -0.078 0.037 -15.543 0.105
-0.005 0.006 0.072 -0.078 12.781 -0.097 0.105 -15.719
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.105 0.062 -0.013 0.042 0.025 -0.006
0.584 0.141 0.096 0.060 -0.013 0.018 0.012 -0.003
0.105 0.096 2.287 -0.046 0.111 0.289 -0.029 0.074
0.062 0.060 -0.046 2.287 -0.117 -0.029 0.283 -0.080
-0.013 -0.013 0.111 -0.117 2.477 0.074 -0.080 0.415
0.042 0.018 0.289 -0.029 0.074 0.041 -0.008 0.021
0.025 0.012 -0.029 0.283 -0.080 -0.008 0.041 -0.022
-0.006 -0.003 0.074 -0.080 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 239.58535 1011.16168 -344.98073 -43.45463 -151.58540 -576.15565
Hartree 983.44457 1409.09682 486.44342 -20.46704 -96.95703 -417.85960
E(xc) -204.42903 -203.45748 -204.56405 -0.11933 -0.15774 -0.33337
Local -1811.47843 -2963.00450 -735.69452 53.86434 241.46469 982.56231
n-local 16.32878 15.89763 16.15470 -0.51201 -0.05294 0.57748
augment 7.89590 6.08192 8.10655 0.71449 0.32994 0.33583
Kinetic 758.11078 714.04129 764.56642 10.03654 6.63771 10.53158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0090241 -2.6495920 -2.4351550 0.0623635 -0.3207723 -0.3414285
in kB -4.8209902 -4.2451162 -3.9015502 0.0999173 -0.5139341 -0.5470290
external PRESSURE = -4.3225522 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.161E+03 0.634E+02 0.471E+02 -.173E+03 -.710E+02 -.165E+01 0.121E+02 0.773E+01 -.393E-03 -.141E-02 -.265E-04
-.509E+02 -.623E+02 0.737E+02 0.373E+02 0.616E+02 -.738E+02 0.136E+02 0.763E+00 0.125E+00 0.212E-03 0.525E-04 0.399E-04
0.658E+02 0.840E+02 -.164E+03 -.642E+02 -.916E+02 0.180E+03 -.163E+01 0.755E+01 -.159E+02 -.323E-03 0.112E-03 0.371E-03
0.660E+02 -.117E+03 0.795E+02 -.426E+02 0.986E+02 -.103E+03 -.235E+02 0.188E+02 0.231E+02 -.140E-03 -.890E-04 0.121E-02
0.869E+02 0.153E+03 0.501E+01 -.891E+02 -.156E+03 -.558E+01 0.205E+01 0.302E+01 0.625E+00 0.743E-03 -.432E-04 -.305E-03
-.157E+03 0.685E+02 0.394E+02 0.161E+03 -.695E+02 -.400E+02 -.402E+01 0.103E+01 0.582E+00 -.491E-03 -.226E-02 0.470E-03
0.723E+02 -.718E+02 -.155E+03 -.732E+02 0.742E+02 0.156E+03 0.908E+00 -.244E+01 -.176E+01 -.140E-03 -.185E-03 0.534E-03
-.502E+02 -.144E+03 0.460E+02 0.506E+02 0.148E+03 -.468E+02 -.396E+00 -.346E+01 0.645E+00 0.737E-04 0.179E-02 -.139E-03
0.252E+01 0.448E+02 -.242E+02 -.215E+01 -.474E+02 0.258E+02 -.362E+00 0.267E+01 -.166E+01 0.204E-04 -.715E-04 -.356E-05
0.397E+02 0.206E+02 0.309E+02 -.419E+02 -.209E+02 -.329E+02 0.228E+01 0.282E+00 0.214E+01 0.239E-04 -.480E-04 -.570E-05
-.281E+02 0.229E+02 0.413E+02 0.293E+02 -.242E+02 -.443E+02 -.115E+01 0.127E+01 0.275E+01 0.373E-04 -.249E-03 -.856E-04
-.433E+02 0.919E+01 -.274E+02 0.456E+02 -.933E+01 0.298E+02 -.223E+01 0.899E-01 -.228E+01 0.979E-04 -.138E-03 0.107E-03
0.436E+02 -.841E+01 -.269E+02 -.464E+02 0.854E+01 0.279E+02 0.293E+01 -.209E+00 -.984E+00 0.675E-04 -.279E-04 0.131E-04
-.187E+02 -.226E+02 -.433E+02 0.206E+02 0.237E+02 0.454E+02 -.207E+01 -.111E+01 -.207E+01 -.790E-04 0.616E-05 -.231E-04
0.178E+02 -.349E+02 0.593E+01 -.205E+02 0.364E+02 -.530E+01 0.274E+01 -.142E+01 -.609E+00 -.501E-04 0.240E-03 0.361E-04
-.150E+02 -.186E+02 0.393E+02 0.158E+02 0.192E+02 -.423E+02 -.835E+00 -.559E+00 0.291E+01 0.297E-04 0.195E-03 -.106E-03
-.320E+02 -.251E+02 -.167E+02 0.342E+02 0.261E+02 0.185E+02 -.225E+01 -.104E+01 -.181E+01 0.130E-05 0.156E-03 0.228E-04
0.574E+02 -.890E+02 0.178E+02 -.616E+02 0.959E+02 -.191E+02 0.420E+01 -.698E+01 0.130E+01 -.136E-03 0.282E-03 0.892E-04
-----------------------------------------------------------------------------------------------
0.114E+02 -.304E+02 -.149E+02 -.284E-13 0.171E-12 0.249E-13 -.114E+02 0.304E+02 0.149E+02 -.447E-03 -.169E-02 0.220E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65173 2.58869 4.88983 -0.048888 -0.055420 0.088397
5.51280 5.03726 4.22782 -0.020232 0.029088 -0.055097
2.89149 3.48121 6.76922 -0.026349 -0.078823 -0.068638
2.59515 5.82544 5.58222 -0.073882 0.149006 -0.030459
3.25712 2.29269 5.69385 -0.136804 0.037525 0.052346
5.94551 3.48576 4.46051 0.007787 0.033083 -0.009648
2.46740 5.04449 7.03475 0.010631 -0.028057 0.027048
5.73383 6.64721 4.00204 0.058915 0.078697 -0.102215
3.42556 1.03390 6.47232 0.009040 0.044228 -0.012755
2.16891 2.15630 4.68009 0.035655 0.031263 0.058766
6.47021 2.91096 3.20757 0.065378 -0.071159 -0.229175
6.97541 3.44108 5.52233 0.099387 -0.044531 0.199656
1.05309 5.14735 7.51866 0.130122 -0.079569 0.057112
3.44541 5.58211 8.02736 -0.111250 -0.002454 -0.012310
4.45230 7.34331 4.28353 0.032994 0.081365 0.022403
6.13970 6.91311 2.58908 -0.009391 -0.031927 -0.016832
6.82648 7.14926 4.89118 -0.056893 -0.003234 0.046187
2.08876 6.64504 5.45823 0.033781 -0.089078 -0.014786
-----------------------------------------------------------------------------------
total drift: 0.002130 -0.005205 0.005679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3136366972 eV
energy without entropy= -90.3384909123 energy(sigma->0) = -90.32192144
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.987 0.004 4.223
3 1.234 2.977 0.005 4.216
4 1.245 2.948 0.010 4.204
5 0.669 0.953 0.309 1.930
6 0.670 0.970 0.322 1.962
7 0.673 0.958 0.300 1.931
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 0.153
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 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
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): 160.078
User time (sec): 159.250
System time (sec): 0.828
Elapsed time (sec): 160.203
Maximum memory used (kb): 895096.
Average memory used (kb): N/A
Minor page faults: 174479
Major page faults: 0
Voluntary context switches: 2603