iterations/neb0_image06_iter34_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 2024.09.29 22:03:04
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 0.469 0.226 0.482- 6 1.64 5 1.64
2 0.541 0.469 0.400- 6 1.64 8 1.66
3 0.333 0.365 0.665- 5 1.62 7 1.63
4 0.364 0.599 0.557- 7 1.66 8 1.74
5 0.332 0.233 0.572- 9 1.48 10 1.49 3 1.62 1 1.64
6 0.596 0.320 0.439- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.292 0.522 0.684- 14 1.48 13 1.49 3 1.63 4 1.66
8 0.495 0.622 0.445- 17 1.49 16 1.53 2 1.66 4 1.74
9 0.329 0.113 0.659- 5 1.48
10 0.216 0.235 0.479- 5 1.49
11 0.664 0.248 0.328- 6 1.49
12 0.692 0.332 0.552- 6 1.49
13 0.143 0.524 0.699- 7 1.49
14 0.341 0.560 0.818- 7 1.48
15 0.355 0.793 0.420-
16 0.520 0.683 0.307- 8 1.53
17 0.594 0.684 0.538- 8 1.49
18 0.334 0.745 0.486-
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)
0.468996020 0.226233670 0.481908730
0.540794570 0.469182600 0.399825210
0.332718430 0.364962320 0.665080390
0.363837280 0.599084880 0.556744440
0.332363370 0.232788090 0.572094090
0.596142690 0.320143650 0.439260020
0.291683340 0.521591490 0.684087000
0.495080150 0.621895390 0.445185560
0.329275310 0.112814210 0.658778110
0.216146660 0.235397260 0.479476220
0.664000060 0.248251690 0.328377310
0.691836030 0.332011570 0.552303870
0.143382240 0.523879890 0.698928380
0.340523940 0.560470800 0.818378040
0.355248890 0.792576120 0.420442880
0.519509490 0.682636850 0.306629970
0.594335450 0.683865770 0.537668340
0.334212200 0.744731710 0.485889430
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)
0.46899602 0.22623367 0.48190873
0.54079457 0.46918260 0.39982521
0.33271843 0.36496232 0.66508039
0.36383728 0.59908488 0.55674444
0.33236337 0.23278809 0.57209409
0.59614269 0.32014365 0.43926002
0.29168334 0.52159149 0.68408700
0.49508015 0.62189539 0.44518556
0.32927531 0.11281421 0.65877811
0.21614666 0.23539726 0.47947622
0.66400006 0.24825169 0.32837731
0.69183603 0.33201157 0.55230387
0.14338224 0.52387989 0.69892838
0.34052394 0.56047080 0.81837804
0.35524889 0.79257612 0.42044288
0.51950949 0.68263685 0.30662997
0.59433545 0.68386577 0.53766834
0.33421220 0.74473171 0.48588943
position of ions in cartesian coordinates (Angst):
4.68996020 2.26233670 4.81908730
5.40794570 4.69182600 3.99825210
3.32718430 3.64962320 6.65080390
3.63837280 5.99084880 5.56744440
3.32363370 2.32788090 5.72094090
5.96142690 3.20143650 4.39260020
2.91683340 5.21591490 6.84087000
4.95080150 6.21895390 4.45185560
3.29275310 1.12814210 6.58778110
2.16146660 2.35397260 4.79476220
6.64000060 2.48251690 3.28377310
6.91836030 3.32011570 5.52303870
1.43382240 5.23879890 6.98928380
3.40523940 5.60470800 8.18378040
3.55248890 7.92576120 4.20442880
5.19509490 6.82636850 3.06629970
5.94335450 6.83865770 5.37668340
3.34212200 7.44731710 4.85889430
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4069 (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 : 632
total energy-change (2. order) : 0.3741169E+03 (-0.1430938E+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 = 1142.58173356
-Hartree energ DENC = -2933.91515266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55530736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00275883
eigenvalues EBANDS = -267.82706000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.11688742 eV
energy without entropy = 374.11964625 energy(sigma->0) = 374.11780703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3696760E+03 (-0.3566552E+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 = 1142.58173356
-Hartree energ DENC = -2933.91515266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55530736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00881967
eigenvalues EBANDS = -637.51466090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.44086503 eV
energy without entropy = 4.43204536 energy(sigma->0) = 4.43792514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9964825E+02 (-0.9931219E+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 = 1142.58173356
-Hartree energ DENC = -2933.91515266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55530736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01592795
eigenvalues EBANDS = -737.17002331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.20738911 eV
energy without entropy = -95.22331706 energy(sigma->0) = -95.21269843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4399357E+01 (-0.4387037E+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 = 1142.58173356
-Hartree energ DENC = -2933.91515266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55530736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01684788
eigenvalues EBANDS = -741.57030055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.60674641 eV
energy without entropy = -99.62359429 energy(sigma->0) = -99.61236237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8761657E-01 (-0.8759230E-01)
number of electron 50.0000058 magnetization
augmentation part 2.7026131 magnetization
Broyden mixing:
rms(total) = 0.22536E+01 rms(broyden)= 0.22528E+01
rms(prec ) = 0.27582E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -2933.91515266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55530736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01653885
eigenvalues EBANDS = -741.65760808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.69436297 eV
energy without entropy = -99.71090182 energy(sigma->0) = -99.69987592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) : 0.8631500E+01 (-0.3067977E+01)
number of electron 50.0000049 magnetization
augmentation part 2.1335052 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01
rms(prec ) = 0.13023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
1.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3036.14426591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23813337
PAW double counting = 3134.69053884 -3073.06363173
entropy T*S EENTRO = 0.02215992
eigenvalues EBANDS = -636.02268247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06286323 eV
energy without entropy = -91.08502315 energy(sigma->0) = -91.07024987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8456065E+00 (-0.1678046E+00)
number of electron 50.0000048 magnetization
augmentation part 2.0464557 magnetization
Broyden mixing:
rms(total) = 0.47623E+00 rms(broyden)= 0.47616E+00
rms(prec ) = 0.58108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.1115 1.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3062.54611177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.32182438
PAW double counting = 4799.29036754 -4737.78138823
entropy T*S EENTRO = 0.02775574
eigenvalues EBANDS = -610.74658916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21725675 eV
energy without entropy = -90.24501249 energy(sigma->0) = -90.22650866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3737656E+00 (-0.5327726E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0637309 magnetization
Broyden mixing:
rms(total) = 0.16830E+00 rms(broyden)= 0.16828E+00
rms(prec ) = 0.22927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
2.1492 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3078.63136035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57588975
PAW double counting = 5541.02254797 -5479.51887586
entropy T*S EENTRO = 0.02561330
eigenvalues EBANDS = -595.53419075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84349117 eV
energy without entropy = -89.86910447 energy(sigma->0) = -89.85202893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8876338E-01 (-0.1270602E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0665158 magnetization
Broyden mixing:
rms(total) = 0.46026E-01 rms(broyden)= 0.46005E-01
rms(prec ) = 0.89711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.3369 1.0931 1.0931 1.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3094.46938245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53412584
PAW double counting = 5822.12315931 -5760.66921301
entropy T*S EENTRO = 0.02376709
eigenvalues EBANDS = -580.51406931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75472778 eV
energy without entropy = -89.77849487 energy(sigma->0) = -89.76265015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9515932E-02 (-0.2964321E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0597513 magnetization
Broyden mixing:
rms(total) = 0.29834E-01 rms(broyden)= 0.29824E-01
rms(prec ) = 0.59831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
2.2182 2.2182 0.9612 1.1718 1.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3101.73091694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83157156
PAW double counting = 5847.11139256 -5785.66979772
entropy T*S EENTRO = 0.02432618
eigenvalues EBANDS = -573.52867225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74521185 eV
energy without entropy = -89.76953803 energy(sigma->0) = -89.75332058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3579539E-02 (-0.1821880E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0661058 magnetization
Broyden mixing:
rms(total) = 0.22140E-01 rms(broyden)= 0.22120E-01
rms(prec ) = 0.40902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
2.4375 2.1257 1.0385 1.0385 1.0293 1.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3105.21481045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85648206
PAW double counting = 5791.58039061 -5730.10496794
entropy T*S EENTRO = 0.02548509
eigenvalues EBANDS = -570.10825552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74879139 eV
energy without entropy = -89.77427648 energy(sigma->0) = -89.75728642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1604069E-03 (-0.4947588E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0612743 magnetization
Broyden mixing:
rms(total) = 0.13191E-01 rms(broyden)= 0.13186E-01
rms(prec ) = 0.28528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.6147 2.6147 1.1610 1.1610 0.9337 1.0047 1.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3107.36499222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94131473
PAW double counting = 5808.26869665 -5746.80097033
entropy T*S EENTRO = 0.02512035
eigenvalues EBANDS = -568.03500574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74895180 eV
energy without entropy = -89.77407215 energy(sigma->0) = -89.75732525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3690019E-02 (-0.4656786E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0637550 magnetization
Broyden mixing:
rms(total) = 0.11677E-01 rms(broyden)= 0.11670E-01
rms(prec ) = 0.19246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
3.1994 2.6455 1.8066 1.1126 1.1126 0.8861 0.9526 0.9526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3109.08135423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93564040
PAW double counting = 5777.02392321 -5715.53513667
entropy T*S EENTRO = 0.02493714
eigenvalues EBANDS = -566.33753642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75264182 eV
energy without entropy = -89.77757896 energy(sigma->0) = -89.76095420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3169472E-02 (-0.1146330E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0620799 magnetization
Broyden mixing:
rms(total) = 0.75360E-02 rms(broyden)= 0.75343E-02
rms(prec ) = 0.11878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
3.9960 2.4532 2.2305 1.0098 1.0098 1.1290 1.1290 1.0098 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3110.72085274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97568543
PAW double counting = 5785.33761293 -5723.84920506
entropy T*S EENTRO = 0.02486295
eigenvalues EBANDS = -564.74079956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75581129 eV
energy without entropy = -89.78067424 energy(sigma->0) = -89.76409894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3010004E-02 (-0.8853114E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0604712 magnetization
Broyden mixing:
rms(total) = 0.36318E-02 rms(broyden)= 0.36268E-02
rms(prec ) = 0.61854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7384
4.9882 2.7277 2.0919 1.5149 1.0370 1.0370 1.0847 1.0847 0.9383 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3111.45030193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99149924
PAW double counting = 5796.39568788 -5734.91241099
entropy T*S EENTRO = 0.02504103
eigenvalues EBANDS = -564.02522127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75882129 eV
energy without entropy = -89.78386232 energy(sigma->0) = -89.76716830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2046885E-02 (-0.3964434E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0614560 magnetization
Broyden mixing:
rms(total) = 0.30357E-02 rms(broyden)= 0.30342E-02
rms(prec ) = 0.43350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7867
5.9071 2.6615 2.4357 1.6622 1.0337 1.0337 1.0534 1.0534 0.9740 0.9740
0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3111.41620218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97318201
PAW double counting = 5789.16274218 -5727.67739286
entropy T*S EENTRO = 0.02507813
eigenvalues EBANDS = -564.04516022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76086818 eV
energy without entropy = -89.78594631 energy(sigma->0) = -89.76922756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7136900E-03 (-0.5798960E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0614241 magnetization
Broyden mixing:
rms(total) = 0.18821E-02 rms(broyden)= 0.18819E-02
rms(prec ) = 0.28014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
6.3810 2.8508 2.3296 1.0562 1.0562 1.4255 1.4255 1.3323 1.1043 1.1043
0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3111.52096644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97633407
PAW double counting = 5790.55304466 -5729.06834905
entropy T*S EENTRO = 0.02503371
eigenvalues EBANDS = -563.94356357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76158187 eV
energy without entropy = -89.78661557 energy(sigma->0) = -89.76992644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) :-0.7963016E-03 (-0.1400811E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0613620 magnetization
Broyden mixing:
rms(total) = 0.12359E-02 rms(broyden)= 0.12341E-02
rms(prec ) = 0.17580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8855
7.0539 3.3698 2.6014 1.9780 1.5036 1.0580 1.0580 1.1042 1.1042 0.9653
0.9653 0.9358 0.8141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3111.47074238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97243447
PAW double counting = 5790.21679983 -5728.73186818
entropy T*S EENTRO = 0.02498697
eigenvalues EBANDS = -563.99087364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76237817 eV
energy without entropy = -89.78736514 energy(sigma->0) = -89.77070716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2146537E-03 (-0.1746543E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0614301 magnetization
Broyden mixing:
rms(total) = 0.94824E-03 rms(broyden)= 0.94818E-03
rms(prec ) = 0.12462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9149
7.3739 3.6705 2.5730 2.2365 1.6112 1.1601 1.1601 1.0315 1.0315 1.0977
1.0977 0.9239 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3111.47227683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97223610
PAW double counting = 5790.46467131 -5728.97991222
entropy T*S EENTRO = 0.02501869
eigenvalues EBANDS = -563.98921464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76259282 eV
energy without entropy = -89.78761152 energy(sigma->0) = -89.77093239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.9941938E-04 (-0.3085123E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0615391 magnetization
Broyden mixing:
rms(total) = 0.47972E-03 rms(broyden)= 0.47859E-03
rms(prec ) = 0.64622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8975
7.5476 4.1317 2.6192 2.3425 1.6190 1.1128 1.1128 0.9983 0.9983 1.0819
1.0819 0.8610 0.9146 1.0205 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3111.46003060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97133464
PAW double counting = 5790.00423995 -5728.51929000
entropy T*S EENTRO = 0.02504664
eigenvalues EBANDS = -564.00087763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76269224 eV
energy without entropy = -89.78773888 energy(sigma->0) = -89.77104112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3745304E-04 (-0.3027220E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0615068 magnetization
Broyden mixing:
rms(total) = 0.32193E-03 rms(broyden)= 0.32190E-03
rms(prec ) = 0.42733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9372
7.7541 4.2077 2.5700 2.5700 1.7872 1.7872 1.1447 1.1447 1.0341 1.0341
1.1051 1.1051 0.9738 0.9738 0.9395 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3111.45264471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97124400
PAW double counting = 5790.21509982 -5728.73027901
entropy T*S EENTRO = 0.02504475
eigenvalues EBANDS = -564.00807931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76272970 eV
energy without entropy = -89.78777445 energy(sigma->0) = -89.77107795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3192631E-04 (-0.8105630E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0614703 magnetization
Broyden mixing:
rms(total) = 0.28740E-03 rms(broyden)= 0.28707E-03
rms(prec ) = 0.37477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9214
7.8059 4.6577 2.8214 2.5488 1.7234 1.7234 1.0631 1.0631 1.0424 1.0424
1.1827 1.1827 1.0475 1.0475 0.9523 0.8794 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3111.45037791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97124046
PAW double counting = 5790.36883735 -5728.88403447
entropy T*S EENTRO = 0.02504838
eigenvalues EBANDS = -564.01036020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76276162 eV
energy without entropy = -89.78781001 energy(sigma->0) = -89.77111108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6682174E-05 (-0.1577058E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0614703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.58173356
-Hartree energ DENC = -3111.45466847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97152465
PAW double counting = 5790.39790355 -5728.91308535
entropy T*S EENTRO = 0.02504064
eigenvalues EBANDS = -564.00636808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76276830 eV
energy without entropy = -89.78780894 energy(sigma->0) = -89.77111518
--------------------------------------------------------------------------------------------------------
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 -79.5279 2 -79.6149 3 -79.5974 4 -79.7766 5 -92.9003
6 -93.0141 7 -93.2265 8 -93.6341 9 -39.4904 10 -39.4762
11 -39.6721 12 -39.5742 13 -39.7995 14 -39.6868 15 -40.1914
16 -39.7408 17 -39.5861 18 -40.9700
E-fermi : -5.6393 XC(G=0): -2.5783 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2952 2.00000
2 -23.7447 2.00000
3 -23.6921 2.00000
4 -23.1332 2.00000
5 -14.3839 2.00000
6 -13.1036 2.00000
7 -13.0796 2.00000
8 -11.2435 2.00000
9 -10.6399 2.00000
10 -10.0835 2.00000
11 -9.5612 2.00000
12 -9.2775 2.00000
13 -9.1776 2.00000
14 -8.9282 2.00000
15 -8.4035 2.00000
16 -8.3637 2.00000
17 -8.0014 2.00000
18 -7.3879 2.00000
19 -7.3812 2.00000
20 -7.0797 2.00000
21 -6.8223 2.00000
22 -6.3614 2.00000
23 -6.1261 2.00310
24 -5.9280 2.06017
25 -5.7850 1.93879
26 -0.3255 -0.00000
27 0.1353 0.00000
28 0.4050 0.00000
29 0.6694 0.00000
30 0.7131 0.00000
31 1.1009 0.00000
32 1.4055 0.00000
33 1.5538 0.00000
34 1.5777 0.00000
35 1.7002 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2956 2.00000
2 -23.7451 2.00000
3 -23.6926 2.00000
4 -23.1338 2.00000
5 -14.3840 2.00000
6 -13.1040 2.00000
7 -13.0799 2.00000
8 -11.2441 2.00000
9 -10.6399 2.00000
10 -10.0829 2.00000
11 -9.5626 2.00000
12 -9.2778 2.00000
13 -9.1784 2.00000
14 -8.9283 2.00000
15 -8.4036 2.00000
16 -8.3649 2.00000
17 -8.0018 2.00000
18 -7.3886 2.00000
19 -7.3822 2.00000
20 -7.0812 2.00000
21 -6.8237 2.00000
22 -6.3622 2.00000
23 -6.1237 2.00326
24 -5.9283 2.06005
25 -5.7905 1.95582
26 -0.2885 0.00000
27 0.2470 0.00000
28 0.4432 0.00000
29 0.6102 0.00000
30 0.6649 0.00000
31 1.0482 0.00000
32 1.1783 0.00000
33 1.5366 0.00000
34 1.5778 0.00000
35 1.7314 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2956 2.00000
2 -23.7451 2.00000
3 -23.6927 2.00000
4 -23.1337 2.00000
5 -14.3829 2.00000
6 -13.1074 2.00000
7 -13.0798 2.00000
8 -11.2374 2.00000
9 -10.6353 2.00000
10 -10.0929 2.00000
11 -9.5678 2.00000
12 -9.2756 2.00000
13 -9.1872 2.00000
14 -8.9301 2.00000
15 -8.4028 2.00000
16 -8.3443 2.00000
17 -8.0113 2.00000
18 -7.3864 2.00000
19 -7.3661 2.00000
20 -7.0810 2.00000
21 -6.8232 2.00000
22 -6.3719 2.00000
23 -6.1241 2.00323
24 -5.9478 2.05145
25 -5.7799 1.92173
26 -0.2498 0.00000
27 0.1795 0.00000
28 0.3633 0.00000
29 0.6237 0.00000
30 1.0030 0.00000
31 1.0737 0.00000
32 1.2102 0.00000
33 1.3483 0.00000
34 1.5381 0.00000
35 1.6806 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2956 2.00000
2 -23.7452 2.00000
3 -23.6927 2.00000
4 -23.1337 2.00000
5 -14.3841 2.00000
6 -13.1039 2.00000
7 -13.0798 2.00000
8 -11.2440 2.00000
9 -10.6401 2.00000
10 -10.0839 2.00000
11 -9.5615 2.00000
12 -9.2790 2.00000
13 -9.1781 2.00000
14 -8.9286 2.00000
15 -8.4030 2.00000
16 -8.3640 2.00000
17 -8.0028 2.00000
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20 -7.0807 2.00000
21 -6.8213 2.00000
22 -6.3623 2.00000
23 -6.1282 2.00296
24 -5.9282 2.06008
25 -5.7870 1.94513
26 -0.2888 0.00000
27 0.1965 0.00000
28 0.4294 0.00000
29 0.6119 0.00000
30 0.7955 0.00000
31 0.8842 0.00000
32 1.2866 0.00000
33 1.4523 0.00000
34 1.6682 0.00000
35 1.7904 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2956 2.00000
2 -23.7450 2.00000
3 -23.6927 2.00000
4 -23.1337 2.00000
5 -14.3829 2.00000
6 -13.1076 2.00000
7 -13.0798 2.00000
8 -11.2375 2.00000
9 -10.6346 2.00000
10 -10.0919 2.00000
11 -9.5689 2.00000
12 -9.2755 2.00000
13 -9.1874 2.00000
14 -8.9297 2.00000
15 -8.4025 2.00000
16 -8.3448 2.00000
17 -8.0112 2.00000
18 -7.3866 2.00000
19 -7.3660 2.00000
20 -7.0818 2.00000
21 -6.8239 2.00000
22 -6.3716 2.00000
23 -6.1212 2.00344
24 -5.9470 2.05182
25 -5.7849 1.93833
26 -0.2216 0.00000
27 0.2984 0.00000
28 0.4363 0.00000
29 0.6352 0.00000
30 0.8568 0.00000
31 0.9443 0.00000
32 1.1986 0.00000
33 1.3540 0.00000
34 1.4722 0.00000
35 1.5996 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2955 2.00000
2 -23.7452 2.00000
3 -23.6927 2.00000
4 -23.1336 2.00000
5 -14.3830 2.00000
6 -13.1075 2.00000
7 -13.0797 2.00000
8 -11.2374 2.00000
9 -10.6350 2.00000
10 -10.0929 2.00000
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12 -9.2767 2.00000
13 -9.1871 2.00000
14 -8.9301 2.00000
15 -8.4015 2.00000
16 -8.3442 2.00000
17 -8.0122 2.00000
18 -7.3864 2.00000
19 -7.3662 2.00000
20 -7.0811 2.00000
21 -6.8214 2.00000
22 -6.3717 2.00000
23 -6.1257 2.00313
24 -5.9472 2.05173
25 -5.7812 1.92629
26 -0.2360 0.00000
27 0.2150 0.00000
28 0.4887 0.00000
29 0.6479 0.00000
30 0.9192 0.00000
31 0.9928 0.00000
32 1.0970 0.00000
33 1.3774 0.00000
34 1.4888 0.00000
35 1.5706 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2956 2.00000
2 -23.7451 2.00000
3 -23.6926 2.00000
4 -23.1337 2.00000
5 -14.3841 2.00000
6 -13.1040 2.00000
7 -13.0798 2.00000
8 -11.2441 2.00000
9 -10.6395 2.00000
10 -10.0828 2.00000
11 -9.5625 2.00000
12 -9.2788 2.00000
13 -9.1785 2.00000
14 -8.9281 2.00000
15 -8.4025 2.00000
16 -8.3646 2.00000
17 -8.0028 2.00000
18 -7.3887 2.00000
19 -7.3822 2.00000
20 -7.0812 2.00000
21 -6.8221 2.00000
22 -6.3622 2.00000
23 -6.1252 2.00316
24 -5.9275 2.06039
25 -5.7920 1.96004
26 -0.2854 0.00000
27 0.2811 0.00000
28 0.5092 0.00000
29 0.6189 0.00000
30 0.8032 0.00000
31 0.9443 0.00000
32 1.2523 0.00000
33 1.4039 0.00000
34 1.4303 0.00000
35 1.6355 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2951 2.00000
2 -23.7448 2.00000
3 -23.6924 2.00000
4 -23.1333 2.00000
5 -14.3828 2.00000
6 -13.1073 2.00000
7 -13.0795 2.00000
8 -11.2370 2.00000
9 -10.6341 2.00000
10 -10.0917 2.00000
11 -9.5685 2.00000
12 -9.2764 2.00000
13 -9.1870 2.00000
14 -8.9292 2.00000
15 -8.4009 2.00000
16 -8.3444 2.00000
17 -8.0116 2.00000
18 -7.3860 2.00000
19 -7.3654 2.00000
20 -7.0811 2.00000
21 -6.8218 2.00000
22 -6.3711 2.00000
23 -6.1223 2.00336
24 -5.9457 2.05245
25 -5.7854 1.94007
26 -0.2328 0.00000
27 0.3340 0.00000
28 0.5327 0.00000
29 0.6403 0.00000
30 0.9044 0.00000
31 1.0290 0.00000
32 1.2206 0.00000
33 1.2361 0.00000
34 1.4417 0.00000
35 1.6178 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
13.652 -16.726 -0.047 -0.023 0.004 0.060 0.029 -0.005
-16.726 20.521 0.060 0.029 -0.005 -0.076 -0.037 0.007
-0.047 0.060 -10.218 0.012 -0.038 12.616 -0.016 0.051
-0.023 0.029 0.012 -10.220 0.061 -0.016 12.619 -0.081
0.004 -0.005 -0.038 0.061 -10.308 0.051 -0.081 12.737
0.060 -0.076 12.616 -0.016 0.051 -15.496 0.021 -0.069
0.029 -0.037 -0.016 12.619 -0.081 0.021 -15.499 0.109
-0.005 0.007 0.051 -0.081 12.737 -0.069 0.109 -15.658
total augmentation occupancy for first ion, spin component: 1
3.019 0.577 0.168 0.078 -0.015 0.068 0.032 -0.006
0.577 0.142 0.154 0.073 -0.013 0.031 0.015 -0.003
0.168 0.154 2.285 -0.024 0.076 0.287 -0.016 0.052
0.078 0.073 -0.024 2.294 -0.125 -0.016 0.290 -0.084
-0.015 -0.013 0.076 -0.125 2.459 0.052 -0.084 0.409
0.068 0.031 0.287 -0.016 0.052 0.041 -0.005 0.015
0.032 0.015 -0.016 0.290 -0.084 -0.005 0.043 -0.023
-0.006 -0.003 0.052 -0.084 0.409 0.015 -0.023 0.076
------------------------ 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 14.22779 1286.06353 -157.71173 -80.07151 -45.24700 -751.54396
Hartree 751.77979 1716.54796 643.13012 -53.71830 -35.80278 -491.10895
E(xc) -204.55690 -203.73793 -204.72452 -0.19768 -0.25243 -0.63542
Local -1346.15777 -3559.77525 -1073.48943 130.65073 79.40371 1221.77518
n-local 13.56878 13.27161 16.44334 1.08677 1.88880 -1.38164
augment 7.79294 7.15186 7.71650 0.00318 -0.23465 0.85662
Kinetic 752.16054 734.74891 755.26706 1.05319 0.54062 25.50762
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6517709 1.8037396 -5.8355989 -1.1936095 0.2962699 3.4694516
in kB -5.8507845 2.8899106 -9.3496642 -1.9123740 0.4746769 5.5586766
external PRESSURE = -4.1035127 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
-----------------------------------------------------------------------------------------------
-.380E+02 0.204E+03 0.707E+02 0.397E+02 -.223E+03 -.800E+02 -.161E+01 0.192E+02 0.929E+01 -.153E-04 -.876E-04 0.194E-03
-.101E+03 -.392E+02 0.169E+03 0.990E+02 0.406E+02 -.186E+03 0.208E+01 -.139E+01 0.172E+02 0.223E-03 0.104E-03 -.600E-03
0.605E+02 0.680E+02 -.183E+03 -.522E+02 -.719E+02 0.198E+03 -.831E+01 0.376E+01 -.148E+02 0.114E-03 -.369E-03 0.691E-03
0.808E+02 -.147E+03 -.154E+02 -.858E+02 0.156E+03 0.106E+02 0.503E+01 -.930E+01 0.460E+01 0.187E-03 -.184E-03 0.227E-03
0.121E+03 0.148E+03 -.138E+02 -.124E+03 -.149E+03 0.138E+02 0.230E+01 0.112E+01 -.306E+00 -.238E-03 0.764E-03 0.909E-03
-.178E+03 0.686E+02 0.447E+02 0.181E+03 -.700E+02 -.433E+02 -.284E+01 0.128E+01 -.117E+01 0.187E-03 0.404E-03 -.181E-03
0.115E+03 -.892E+02 -.141E+03 -.116E+03 0.869E+02 0.145E+03 0.178E+01 0.187E+01 -.451E+01 -.162E-03 -.145E-02 0.739E-03
-.568E+02 -.154E+03 0.671E+02 0.673E+02 0.155E+03 -.678E+02 -.988E+01 -.117E+01 0.129E+01 0.777E-03 -.647E-04 -.620E-03
0.112E+02 0.425E+02 -.290E+02 -.112E+02 -.452E+02 0.310E+02 0.613E-01 0.261E+01 -.188E+01 -.343E-04 0.105E-05 0.471E-04
0.467E+02 0.157E+02 0.271E+02 -.493E+02 -.156E+02 -.291E+02 0.246E+01 -.386E-01 0.198E+01 -.550E-04 0.117E-04 0.457E-04
-.333E+02 0.250E+02 0.367E+02 0.347E+02 -.264E+02 -.393E+02 -.147E+01 0.161E+01 0.234E+01 0.766E-04 -.336E-04 -.809E-04
-.467E+02 0.578E+01 -.286E+02 0.488E+02 -.547E+01 0.312E+02 -.204E+01 -.230E+00 -.239E+01 0.743E-04 0.203E-04 0.532E-04
0.505E+02 -.952E+01 -.169E+02 -.537E+02 0.987E+01 0.167E+02 0.312E+01 0.549E-01 -.460E+00 -.536E-04 -.823E-04 0.801E-04
-.368E+01 -.189E+02 -.505E+02 0.504E+01 0.200E+02 0.534E+02 -.993E+00 -.755E+00 -.296E+01 -.840E-05 -.571E-04 0.618E-04
0.945E+01 -.369E+02 0.290E+02 -.919E+01 0.390E+02 -.311E+02 -.755E+00 -.243E+01 0.308E+01 0.362E-04 0.129E-03 -.299E-04
-.120E+02 -.291E+02 0.434E+02 0.118E+02 0.302E+02 -.454E+02 -.670E+00 -.106E+01 0.265E+01 0.597E-04 0.336E-04 -.429E-04
-.408E+02 -.320E+02 -.206E+02 0.428E+02 0.334E+02 0.224E+02 -.209E+01 -.129E+01 -.196E+01 0.706E-04 0.372E-04 -.186E-04
0.270E+02 -.367E+02 0.138E+01 -.282E+02 0.364E+02 0.232E+00 0.138E+01 0.206E+01 -.322E+01 -.784E-05 0.326E-03 -.126E-03
-----------------------------------------------------------------------------------------------
0.125E+02 -.159E+02 -.884E+01 -.213E-13 0.135E-12 0.113E-12 -.125E+02 0.159E+02 0.884E+01 0.123E-02 -.500E-03 0.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68996 2.26234 4.81909 0.086684 -0.207881 -0.029481
5.40795 4.69183 3.99825 0.074115 -0.043775 0.033314
3.32718 3.64962 6.65080 -0.001570 -0.103809 0.557291
3.63837 5.99085 5.56744 0.092978 -0.414908 -0.212448
3.32363 2.32788 5.72094 -0.127593 -0.598959 -0.301306
5.96143 3.20144 4.39260 -0.019465 -0.141219 0.179061
2.91683 5.21591 6.84087 0.376525 -0.448357 -0.048095
4.95080 6.21895 4.45186 0.593212 -0.624248 0.592811
3.29275 1.12814 6.58778 0.000137 -0.084684 0.068347
2.16147 2.35397 4.79476 -0.087921 0.010671 -0.044870
6.64000 2.48252 3.28377 -0.075275 0.239499 -0.208821
6.91836 3.32012 5.52304 0.047127 0.069380 0.147491
1.43382 5.23880 6.98928 -0.063165 0.402916 -0.603398
3.40524 5.60471 8.18378 0.362221 0.360129 -0.080310
3.55249 7.92576 4.20443 -0.490431 -0.307463 1.017046
5.19509 6.82637 3.06630 -0.917362 0.035731 0.640984
5.94335 6.83866 5.37668 0.000553 0.082809 -0.099277
3.34212 7.44732 4.85889 0.149228 1.774167 -1.608337
-----------------------------------------------------------------------------------
total drift: 0.001641 0.025811 -0.001036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7627683045 eV
energy without entropy= -89.7878089405 energy(sigma->0) = -89.77111518
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.977 0.005 4.220
2 1.236 2.972 0.005 4.213
3 1.235 2.997 0.005 4.237
4 1.236 2.954 0.004 4.194
5 0.674 0.977 0.323 1.974
6 0.672 0.965 0.312 1.949
7 0.670 0.955 0.306 1.932
8 0.662 0.885 0.268 1.816
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.145 0.001 0.000 0.146
17 0.152 0.001 0.000 0.153
18 0.138 0.002 0.000 0.140
--------------------------------------------------
tot 9.12 15.69 1.23 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.606
User time (sec): 162.354
System time (sec): 1.252
Elapsed time (sec): 163.855
Maximum memory used (kb): 884984.
Average memory used (kb): N/A
Minor page faults: 160597
Major page faults: 0
Voluntary context switches: 4924