iterations/neb0_image02_iter110_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 01:36:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.238 0.479- 5 1.64 6 1.65
2 0.539 0.477 0.374- 6 1.64 8 1.65
3 0.330 0.374 0.667- 5 1.64 7 1.64
4 0.277 0.632 0.599- 18 0.97 7 1.65
5 0.329 0.243 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.594 0.333 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.264 0.516 0.716- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.533 0.641 0.376- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.326 0.120 0.652- 5 1.49
10 0.213 0.248 0.475- 5 1.49
11 0.662 0.261 0.322- 6 1.48
12 0.684 0.357 0.548- 6 1.49
13 0.118 0.496 0.738- 7 1.48
14 0.336 0.558 0.840- 7 1.49
15 0.394 0.687 0.351- 8 1.49
16 0.623 0.695 0.271- 8 1.49
17 0.579 0.692 0.510- 8 1.50
18 0.340 0.705 0.612- 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)
0.467631560 0.238372990 0.479372150
0.539214290 0.476606000 0.374185850
0.329793730 0.373756290 0.667042580
0.276893600 0.631959080 0.599421710
0.329479480 0.242723150 0.568081820
0.593501920 0.333154270 0.432061180
0.263675470 0.516057080 0.716211180
0.533306810 0.641063140 0.376274460
0.326018500 0.119885800 0.651807050
0.213212620 0.248047500 0.475120370
0.662251770 0.261146240 0.321909590
0.684366720 0.356540720 0.548382380
0.118293010 0.496065240 0.737733650
0.335865600 0.557918610 0.839655620
0.394392750 0.687287180 0.351220970
0.623426630 0.694800580 0.270527840
0.578871220 0.692031820 0.509607160
0.339890420 0.705102290 0.612442450
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)
0.46763156 0.23837299 0.47937215
0.53921429 0.47660600 0.37418585
0.32979373 0.37375629 0.66704258
0.27689360 0.63195908 0.59942171
0.32947948 0.24272315 0.56808182
0.59350192 0.33315427 0.43206118
0.26367547 0.51605708 0.71621118
0.53330681 0.64106314 0.37627446
0.32601850 0.11988580 0.65180705
0.21321262 0.24804750 0.47512037
0.66225177 0.26114624 0.32190959
0.68436672 0.35654072 0.54838238
0.11829301 0.49606524 0.73773365
0.33586560 0.55791861 0.83965562
0.39439275 0.68728718 0.35122097
0.62342663 0.69480058 0.27052784
0.57887122 0.69203182 0.50960716
0.33989042 0.70510229 0.61244245
position of ions in cartesian coordinates (Angst):
4.67631560 2.38372990 4.79372150
5.39214290 4.76606000 3.74185850
3.29793730 3.73756290 6.67042580
2.76893600 6.31959080 5.99421710
3.29479480 2.42723150 5.68081820
5.93501920 3.33154270 4.32061180
2.63675470 5.16057080 7.16211180
5.33306810 6.41063140 3.76274460
3.26018500 1.19885800 6.51807050
2.13212620 2.48047500 4.75120370
6.62251770 2.61146240 3.21909590
6.84366720 3.56540720 5.48382380
1.18293010 4.96065240 7.37733650
3.35865600 5.57918610 8.39655620
3.94392750 6.87287180 3.51220970
6.23426630 6.94800580 2.70527840
5.78871220 6.92031820 5.09607160
3.39890420 7.05102290 6.12442450
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4057 (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) : 0.3677373E+03 (-0.1429482E+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 = 899.24762426
-Hartree energ DENC = -2693.75782343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89075954
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00094344
eigenvalues EBANDS = -270.36713974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.73729518 eV
energy without entropy = 367.73823862 energy(sigma->0) = 367.73760966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3631345E+03 (-0.3484661E+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 = 899.24762426
-Hartree energ DENC = -2693.75782343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89075954
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00400875
eigenvalues EBANDS = -633.50656350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.60282361 eV
energy without entropy = 4.59881486 energy(sigma->0) = 4.60148736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000937E+03 (-0.9976003E+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 = 899.24762426
-Hartree energ DENC = -2693.75782343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89075954
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01845125
eigenvalues EBANDS = -733.61474407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49091446 eV
energy without entropy = -95.50936571 energy(sigma->0) = -95.49706487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4683352E+01 (-0.4672099E+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 = 899.24762426
-Hartree energ DENC = -2693.75782343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89075954
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02467086
eigenvalues EBANDS = -738.30431573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17426651 eV
energy without entropy = -100.19893737 energy(sigma->0) = -100.18249013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9253060E-01 (-0.9248952E-01)
number of electron 50.0000049 magnetization
augmentation part 2.6701399 magnetization
Broyden mixing:
rms(total) = 0.22212E+01 rms(broyden)= 0.22202E+01
rms(prec ) = 0.27314E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2693.75782343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89075954
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02422910
eigenvalues EBANDS = -738.39640457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26679711 eV
energy without entropy = -100.29102621 energy(sigma->0) = -100.27487348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8597588E+01 (-0.3085102E+01)
number of electron 50.0000041 magnetization
augmentation part 2.1089974 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2796.65570239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63219686
PAW double counting = 3104.79302828 -3043.20432482
entropy T*S EENTRO = 0.02050997
eigenvalues EBANDS = -632.13769230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66920894 eV
energy without entropy = -91.68971891 energy(sigma->0) = -91.67604560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8223388E+00 (-0.1820995E+00)
number of electron 50.0000040 magnetization
augmentation part 2.0214966 magnetization
Broyden mixing:
rms(total) = 0.48332E+00 rms(broyden)= 0.48325E+00
rms(prec ) = 0.59062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
1.1396 1.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2822.93746897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72069965
PAW double counting = 4732.70632366 -4671.23194872
entropy T*S EENTRO = 0.01911413
eigenvalues EBANDS = -607.00636535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84687014 eV
energy without entropy = -90.86598427 energy(sigma->0) = -90.85324152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3854875E+00 (-0.5614841E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0447120 magnetization
Broyden mixing:
rms(total) = 0.16833E+00 rms(broyden)= 0.16831E+00
rms(prec ) = 0.23031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2033 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2838.01206590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95628035
PAW double counting = 5442.70538112 -5381.23291026
entropy T*S EENTRO = 0.01823748
eigenvalues EBANDS = -592.77908084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46138260 eV
energy without entropy = -90.47962008 energy(sigma->0) = -90.46746176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8881016E-01 (-0.1380230E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0481701 magnetization
Broyden mixing:
rms(total) = 0.43375E-01 rms(broyden)= 0.43352E-01
rms(prec ) = 0.86970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
2.3697 1.1085 1.1085 1.4687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2854.22835019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99236226
PAW double counting = 5750.92311907 -5689.50673717
entropy T*S EENTRO = 0.01797858
eigenvalues EBANDS = -577.45372044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37257244 eV
energy without entropy = -90.39055102 energy(sigma->0) = -90.37856530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6238571E-02 (-0.4808357E-02)
number of electron 50.0000040 magnetization
augmentation part 2.0370708 magnetization
Broyden mixing:
rms(total) = 0.32505E-01 rms(broyden)= 0.32491E-01
rms(prec ) = 0.55226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
2.2722 2.2722 0.9064 1.1148 1.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2863.16452174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36454078
PAW double counting = 5786.14388962 -5724.74174486
entropy T*S EENTRO = 0.01744326
eigenvalues EBANDS = -568.86871639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36633387 eV
energy without entropy = -90.38377713 energy(sigma->0) = -90.37214829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3582949E-02 (-0.7253500E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0391903 magnetization
Broyden mixing:
rms(total) = 0.15005E-01 rms(broyden)= 0.15004E-01
rms(prec ) = 0.33775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.6936 1.9404 1.0719 1.1126 1.2275 1.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2864.26086609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31911478
PAW double counting = 5734.39712747 -5672.96268365
entropy T*S EENTRO = 0.01738764
eigenvalues EBANDS = -567.76277242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36991682 eV
energy without entropy = -90.38730446 energy(sigma->0) = -90.37571270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3358635E-02 (-0.7441707E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0436628 magnetization
Broyden mixing:
rms(total) = 0.13186E-01 rms(broyden)= 0.13175E-01
rms(prec ) = 0.23728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
2.6464 2.6464 0.9580 1.1421 1.1421 1.0911 1.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2866.70811812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38851168
PAW double counting = 5731.81424522 -5670.36585375
entropy T*S EENTRO = 0.01742976
eigenvalues EBANDS = -565.40226569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37327545 eV
energy without entropy = -90.39070521 energy(sigma->0) = -90.37908537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2819255E-02 (-0.1555362E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0427541 magnetization
Broyden mixing:
rms(total) = 0.82049E-02 rms(broyden)= 0.82038E-02
rms(prec ) = 0.15344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
3.3964 2.4984 2.1532 0.9340 1.0906 1.0906 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2867.55466055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36868758
PAW double counting = 5710.24045563 -5648.78799125
entropy T*S EENTRO = 0.01726567
eigenvalues EBANDS = -564.54262723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37609471 eV
energy without entropy = -90.39336038 energy(sigma->0) = -90.38184993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3005602E-02 (-0.1353830E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0412726 magnetization
Broyden mixing:
rms(total) = 0.56994E-02 rms(broyden)= 0.56965E-02
rms(prec ) = 0.92342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7185
4.3919 2.4249 2.4249 1.1387 1.1387 1.0639 0.8910 0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2869.08752493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40980253
PAW double counting = 5723.52254455 -5662.07114535
entropy T*S EENTRO = 0.01714453
eigenvalues EBANDS = -563.05269709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37910031 eV
energy without entropy = -90.39624484 energy(sigma->0) = -90.38481515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2342705E-02 (-0.4022701E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0402833 magnetization
Broyden mixing:
rms(total) = 0.43265E-02 rms(broyden)= 0.43252E-02
rms(prec ) = 0.64429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
5.2134 2.6757 2.2898 1.4818 1.0587 1.0587 1.0827 1.0827 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2869.61795524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42273852
PAW double counting = 5728.10601027 -5666.65767144
entropy T*S EENTRO = 0.01715594
eigenvalues EBANDS = -562.53449652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38144301 eV
energy without entropy = -90.39859895 energy(sigma->0) = -90.38716166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1386167E-02 (-0.6065206E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0420581 magnetization
Broyden mixing:
rms(total) = 0.30689E-02 rms(broyden)= 0.30653E-02
rms(prec ) = 0.43955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8898
5.9267 3.0024 2.6555 1.8299 1.0303 1.0303 1.1479 1.1479 1.2076 0.9231
0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2869.52782238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40696357
PAW double counting = 5722.04117700 -5660.58857900
entropy T*S EENTRO = 0.01717466
eigenvalues EBANDS = -562.61451849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38282918 eV
energy without entropy = -90.40000384 energy(sigma->0) = -90.38855407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.8874162E-03 (-0.1495972E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0421352 magnetization
Broyden mixing:
rms(total) = 0.20320E-02 rms(broyden)= 0.20316E-02
rms(prec ) = 0.25937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8696
6.4610 3.1049 2.5123 2.1140 1.0307 1.0307 1.1264 1.1264 1.1737 0.8949
0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2869.60689477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40730686
PAW double counting = 5724.41464847 -5662.96237822
entropy T*S EENTRO = 0.01713285
eigenvalues EBANDS = -562.53630725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38371660 eV
energy without entropy = -90.40084945 energy(sigma->0) = -90.38942755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1652251E-03 (-0.5334255E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0418863 magnetization
Broyden mixing:
rms(total) = 0.98261E-03 rms(broyden)= 0.98186E-03
rms(prec ) = 0.13354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8973
6.7189 3.3112 2.3878 2.3878 1.4949 1.0439 1.0439 1.1646 1.1646 1.0748
1.0748 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2869.57793457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40551355
PAW double counting = 5724.40632043 -5662.95406953
entropy T*S EENTRO = 0.01712977
eigenvalues EBANDS = -562.56361692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38388182 eV
energy without entropy = -90.40101160 energy(sigma->0) = -90.38959175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.1769810E-03 (-0.2772679E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0415977 magnetization
Broyden mixing:
rms(total) = 0.32069E-03 rms(broyden)= 0.31979E-03
rms(prec ) = 0.52566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9433
7.3554 4.0575 2.6412 2.3141 1.7027 1.0274 1.0274 1.1195 1.1195 1.0694
1.0694 0.9603 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2869.58161670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40614402
PAW double counting = 5725.60328043 -5664.15131442
entropy T*S EENTRO = 0.01712245
eigenvalues EBANDS = -562.56045005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38405880 eV
energy without entropy = -90.40118125 energy(sigma->0) = -90.38976629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5121605E-04 (-0.4068603E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0415562 magnetization
Broyden mixing:
rms(total) = 0.38586E-03 rms(broyden)= 0.38581E-03
rms(prec ) = 0.50594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9360
7.5078 4.1306 2.6339 2.0813 2.0813 1.1024 1.1024 1.1259 1.1259 1.1718
1.1718 0.9943 0.9014 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2869.57814397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40606963
PAW double counting = 5725.84745782 -5664.39555198
entropy T*S EENTRO = 0.01712081
eigenvalues EBANDS = -562.56383778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38411002 eV
energy without entropy = -90.40123083 energy(sigma->0) = -90.38981696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3754308E-04 (-0.6346779E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0414944 magnetization
Broyden mixing:
rms(total) = 0.49894E-03 rms(broyden)= 0.49882E-03
rms(prec ) = 0.62949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9862
7.7603 4.4449 2.5887 2.5887 2.3542 1.7752 1.0435 1.0435 1.1372 1.1372
1.0846 1.0846 0.9755 0.9755 0.8926 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2869.58141808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40655031
PAW double counting = 5725.51073812 -5664.05908270
entropy T*S EENTRO = 0.01712442
eigenvalues EBANDS = -562.56083510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38414756 eV
energy without entropy = -90.40127199 energy(sigma->0) = -90.38985570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1852999E-04 (-0.4497302E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0415741 magnetization
Broyden mixing:
rms(total) = 0.29851E-03 rms(broyden)= 0.29842E-03
rms(prec ) = 0.37248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9504
7.7650 4.6788 2.8078 2.8078 2.1567 1.8024 1.0726 1.0726 1.0752 1.0752
1.1042 1.1042 1.0060 1.0060 0.9045 0.8590 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2869.56147891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40547388
PAW double counting = 5724.71937664 -5663.26749715
entropy T*S EENTRO = 0.01712609
eigenvalues EBANDS = -562.57994209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38416609 eV
energy without entropy = -90.40129218 energy(sigma->0) = -90.38987479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1862467E-05 (-0.3219300E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0415741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.24762426
-Hartree energ DENC = -2869.55769835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40523969
PAW double counting = 5724.64845941 -5663.19649203
entropy T*S EENTRO = 0.01712475
eigenvalues EBANDS = -562.58357687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38416796 eV
energy without entropy = -90.40129270 energy(sigma->0) = -90.38987621
--------------------------------------------------------------------------------------------------------
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 -79.6431 2 -79.6546 3 -79.6775 4 -79.6732 5 -93.1131
6 -93.0812 7 -93.0073 8 -92.7304 9 -39.6725 10 -39.6386
11 -39.6047 12 -39.6051 13 -39.5869 14 -39.6824 15 -39.6586
16 -39.6496 17 -39.7445 18 -43.9742
E-fermi : -5.7538 XC(G=0): -2.6502 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2293 2.00000
2 -24.0014 2.00000
3 -23.6524 2.00000
4 -23.3253 2.00000
5 -14.0489 2.00000
6 -13.4179 2.00000
7 -12.5783 2.00000
8 -11.5496 2.00000
9 -10.5151 2.00000
10 -9.8376 2.00000
11 -9.4333 2.00000
12 -9.3450 2.00000
13 -8.9490 2.00000
14 -8.5954 2.00000
15 -8.4938 2.00000
16 -8.1938 2.00000
17 -7.8461 2.00000
18 -7.6089 2.00000
19 -7.1063 2.00000
20 -6.8964 2.00000
21 -6.7969 2.00000
22 -6.4542 2.00001
23 -6.3472 2.00022
24 -6.1440 2.01867
25 -5.9143 1.98149
26 -0.0149 0.00000
27 0.0769 0.00000
28 0.5737 0.00000
29 0.6307 0.00000
30 0.7042 0.00000
31 1.1755 0.00000
32 1.3759 0.00000
33 1.5375 0.00000
34 1.5857 0.00000
35 1.7744 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2298 2.00000
2 -24.0019 2.00000
3 -23.6528 2.00000
4 -23.3259 2.00000
5 -14.0492 2.00000
6 -13.4182 2.00000
7 -12.5788 2.00000
8 -11.5501 2.00000
9 -10.5145 2.00000
10 -9.8378 2.00000
11 -9.4351 2.00000
12 -9.3459 2.00000
13 -8.9489 2.00000
14 -8.5959 2.00000
15 -8.4933 2.00000
16 -8.1938 2.00000
17 -7.8471 2.00000
18 -7.6094 2.00000
19 -7.1089 2.00000
20 -6.8977 2.00000
21 -6.7981 2.00000
22 -6.4555 2.00001
23 -6.3490 2.00021
24 -6.1391 2.02012
25 -5.9190 1.99287
26 0.0599 0.00000
27 0.1394 0.00000
28 0.5299 0.00000
29 0.6869 0.00000
30 0.7484 0.00000
31 0.9392 0.00000
32 1.3123 0.00000
33 1.4520 0.00000
34 1.6537 0.00000
35 1.7537 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2299 2.00000
2 -24.0019 2.00000
3 -23.6528 2.00000
4 -23.3259 2.00000
5 -14.0485 2.00000
6 -13.4179 2.00000
7 -12.5807 2.00000
8 -11.5504 2.00000
9 -10.5117 2.00000
10 -9.8372 2.00000
11 -9.4330 2.00000
12 -9.3499 2.00000
13 -8.9486 2.00000
14 -8.5953 2.00000
15 -8.4975 2.00000
16 -8.1955 2.00000
17 -7.8485 2.00000
18 -7.6083 2.00000
19 -7.1068 2.00000
20 -6.8956 2.00000
21 -6.7940 2.00000
22 -6.4603 2.00001
23 -6.3461 2.00023
24 -6.1442 2.01861
25 -5.9089 1.96710
26 -0.0199 0.00000
27 0.1116 0.00000
28 0.5051 0.00000
29 0.6421 0.00000
30 0.9710 0.00000
31 1.0044 0.00000
32 1.0964 0.00000
33 1.5376 0.00000
34 1.5977 0.00000
35 1.6702 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2299 2.00000
2 -24.0019 2.00000
3 -23.6527 2.00000
4 -23.3258 2.00000
5 -14.0492 2.00000
6 -13.4180 2.00000
7 -12.5789 2.00000
8 -11.5503 2.00000
9 -10.5149 2.00000
10 -9.8384 2.00000
11 -9.4348 2.00000
12 -9.3449 2.00000
13 -8.9490 2.00000
14 -8.5953 2.00000
15 -8.4941 2.00000
16 -8.1943 2.00000
17 -7.8471 2.00000
18 -7.6099 2.00000
19 -7.1088 2.00000
20 -6.8943 2.00000
21 -6.7979 2.00000
22 -6.4557 2.00001
23 -6.3483 2.00022
24 -6.1446 2.01850
25 -5.9157 1.98484
26 0.0665 0.00000
27 0.1331 0.00000
28 0.5007 0.00000
29 0.6804 0.00000
30 0.7123 0.00000
31 1.0562 0.00000
32 1.2416 0.00000
33 1.4770 0.00000
34 1.6378 0.00000
35 1.6821 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2298 2.00000
2 -24.0020 2.00000
3 -23.6528 2.00000
4 -23.3258 2.00000
5 -14.0485 2.00000
6 -13.4179 2.00000
7 -12.5808 2.00000
8 -11.5501 2.00000
9 -10.5109 2.00000
10 -9.8371 2.00000
11 -9.4344 2.00000
12 -9.3503 2.00000
13 -8.9480 2.00000
14 -8.5952 2.00000
15 -8.4968 2.00000
16 -8.1949 2.00000
17 -7.8489 2.00000
18 -7.6079 2.00000
19 -7.1082 2.00000
20 -6.8965 2.00000
21 -6.7943 2.00000
22 -6.4607 2.00001
23 -6.3472 2.00022
24 -6.1383 2.02035
25 -5.9130 1.97816
26 0.0249 0.00000
27 0.1660 0.00000
28 0.5790 0.00000
29 0.6676 0.00000
30 0.8287 0.00000
31 1.0594 0.00000
32 1.1821 0.00000
33 1.3321 0.00000
34 1.5148 0.00000
35 1.6243 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2297 2.00000
2 -24.0019 2.00000
3 -23.6527 2.00000
4 -23.3260 2.00000
5 -14.0486 2.00000
6 -13.4177 2.00000
7 -12.5809 2.00000
8 -11.5505 2.00000
9 -10.5112 2.00000
10 -9.8377 2.00000
11 -9.4340 2.00000
12 -9.3494 2.00000
13 -8.9480 2.00000
14 -8.5946 2.00000
15 -8.4975 2.00000
16 -8.1953 2.00000
17 -7.8488 2.00000
18 -7.6084 2.00000
19 -7.1081 2.00000
20 -6.8931 2.00000
21 -6.7940 2.00000
22 -6.4612 2.00001
23 -6.3467 2.00023
24 -6.1441 2.01865
25 -5.9091 1.96760
26 0.0438 0.00000
27 0.1553 0.00000
28 0.4948 0.00000
29 0.6903 0.00000
30 0.8245 0.00000
31 1.0326 0.00000
32 1.1873 0.00000
33 1.4020 0.00000
34 1.5229 0.00000
35 1.6841 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2298 2.00000
2 -24.0018 2.00000
3 -23.6526 2.00000
4 -23.3259 2.00000
5 -14.0492 2.00000
6 -13.4181 2.00000
7 -12.5790 2.00000
8 -11.5502 2.00000
9 -10.5140 2.00000
10 -9.8382 2.00000
11 -9.4359 2.00000
12 -9.3453 2.00000
13 -8.9485 2.00000
14 -8.5952 2.00000
15 -8.4932 2.00000
16 -8.1938 2.00000
17 -7.8477 2.00000
18 -7.6097 2.00000
19 -7.1107 2.00000
20 -6.8951 2.00000
21 -6.7981 2.00000
22 -6.4563 2.00001
23 -6.3493 2.00021
24 -6.1388 2.02021
25 -5.9193 1.99358
26 0.0827 0.00000
27 0.2131 0.00000
28 0.5879 0.00000
29 0.6488 0.00000
30 0.8329 0.00000
31 0.9692 0.00000
32 1.2250 0.00000
33 1.3306 0.00000
34 1.4759 0.00000
35 1.6590 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0014 2.00000
3 -23.6523 2.00000
4 -23.3255 2.00000
5 -14.0484 2.00000
6 -13.4176 2.00000
7 -12.5806 2.00000
8 -11.5500 2.00000
9 -10.5102 2.00000
10 -9.8373 2.00000
11 -9.4350 2.00000
12 -9.3495 2.00000
13 -8.9471 2.00000
14 -8.5941 2.00000
15 -8.4962 2.00000
16 -8.1945 2.00000
17 -7.8490 2.00000
18 -7.6076 2.00000
19 -7.1095 2.00000
20 -6.8935 2.00000
21 -6.7934 2.00000
22 -6.4614 2.00001
23 -6.3470 2.00023
24 -6.1377 2.02055
25 -5.9125 1.97684
26 0.0768 0.00000
27 0.2029 0.00000
28 0.5763 0.00000
29 0.6159 0.00000
30 0.9311 0.00000
31 1.1229 0.00000
32 1.1749 0.00000
33 1.3315 0.00000
34 1.4867 0.00000
35 1.6282 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
13.671 -16.751 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.751 20.553 0.059 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.059 -10.244 0.014 -0.038 12.653 -0.018 0.051
-0.020 0.026 0.014 -10.245 0.062 -0.018 12.654 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.051 -0.083 12.770
0.059 -0.075 12.653 -0.018 0.051 -15.548 0.025 -0.069
0.025 -0.032 -0.018 12.654 -0.083 0.025 -15.549 0.111
-0.008 0.010 0.051 -0.083 12.770 -0.069 0.111 -15.705
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.162 0.069 -0.022 0.066 0.028 -0.009
0.571 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.162 0.152 2.275 -0.028 0.075 0.285 -0.019 0.052
0.069 0.065 -0.028 2.290 -0.123 -0.019 0.288 -0.085
-0.022 -0.020 0.075 -0.123 2.448 0.052 -0.086 0.405
0.066 0.030 0.285 -0.019 0.052 0.040 -0.006 0.015
0.028 0.013 -0.019 0.288 -0.086 -0.006 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.405 0.015 -0.024 0.075
------------------------ 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 -31.13164 1051.05552 -120.67835 -47.55581 -64.04762 -587.77933
Hartree 728.99587 1447.59826 692.98538 -57.67625 -41.53284 -433.04692
E(xc) -204.30180 -203.38659 -204.43676 0.12158 -0.01029 -0.25595
Local -1282.34878 -3044.43081 -1167.99144 115.04032 105.38434 1012.31142
n-local 17.16301 16.60928 15.88211 0.28983 -0.53110 -0.24713
augment 7.47313 6.05860 8.21670 -0.69431 0.04238 0.24459
Kinetic 753.74716 715.79011 765.67795 -9.45351 0.48610 8.30314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8699899 -3.1725821 -2.8113393 0.0718459 -0.2090429 -0.4701794
in kB -4.5982328 -5.0830391 -4.5042641 0.1151099 -0.3349238 -0.7533107
external PRESSURE = -4.7285120 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
-----------------------------------------------------------------------------------------------
-.387E+02 0.187E+03 0.594E+02 0.413E+02 -.206E+03 -.677E+02 -.256E+01 0.191E+02 0.827E+01 -.764E-04 -.173E-03 0.285E-03
-.443E+02 -.412E+02 0.134E+03 0.348E+02 0.367E+02 -.146E+03 0.951E+01 0.442E+01 0.122E+02 0.572E-03 0.333E-03 0.211E-03
0.176E+02 0.538E+02 -.143E+03 -.468E+01 -.558E+02 0.153E+03 -.129E+02 0.197E+01 -.101E+02 -.455E-03 -.305E-03 -.368E-05
0.105E+03 -.142E+03 0.449E+02 -.128E+03 0.135E+03 -.731E+02 0.240E+02 0.703E+01 0.282E+02 -.441E-03 0.413E-03 0.577E-04
0.113E+03 0.136E+03 -.674E+01 -.116E+03 -.138E+03 0.635E+01 0.261E+01 0.227E+01 0.379E+00 -.665E-03 -.694E-03 0.688E-04
-.164E+03 0.607E+02 0.255E+02 0.168E+03 -.616E+02 -.253E+02 -.367E+01 0.904E+00 -.165E+00 0.892E-03 -.586E-03 0.233E-03
0.841E+02 -.386E+02 -.148E+03 -.859E+02 0.404E+02 0.150E+03 0.180E+01 -.184E+01 -.268E+01 -.378E-03 0.880E-03 -.210E-04
-.329E+02 -.144E+03 0.476E+02 0.327E+02 0.148E+03 -.478E+02 0.222E+00 -.362E+01 0.204E+00 -.247E-04 0.114E-02 0.478E-04
0.101E+02 0.427E+02 -.262E+02 -.102E+02 -.453E+02 0.281E+02 0.723E-01 0.262E+01 -.179E+01 -.624E-04 -.628E-04 -.337E-05
0.445E+02 0.144E+02 0.275E+02 -.470E+02 -.143E+02 -.295E+02 0.246E+01 -.105E+00 0.199E+01 -.284E-04 -.583E-04 0.641E-04
-.328E+02 0.259E+02 0.350E+02 0.343E+02 -.275E+02 -.374E+02 -.148E+01 0.155E+01 0.238E+01 0.649E-04 -.650E-04 -.815E-05
-.433E+02 0.138E+01 -.298E+02 0.451E+02 -.888E+00 0.322E+02 -.190E+01 -.473E+00 -.243E+01 0.779E-04 -.263E-04 0.291E-04
0.486E+02 0.779E+00 -.202E+02 -.518E+02 -.124E+01 0.207E+02 0.315E+01 0.406E+00 -.456E+00 -.270E-04 0.251E-04 0.153E-04
-.114E+02 -.160E+02 -.466E+02 0.129E+02 0.169E+02 0.492E+02 -.152E+01 -.863E+00 -.262E+01 -.221E-04 0.588E-04 0.419E-04
0.274E+02 -.266E+02 0.233E+02 -.304E+02 0.276E+02 -.239E+02 0.299E+01 -.964E+00 0.515E+00 0.411E-04 0.719E-04 0.245E-04
-.256E+02 -.244E+02 0.305E+02 0.275E+02 0.255E+02 -.328E+02 -.188E+01 -.113E+01 0.222E+01 -.182E-04 0.660E-04 0.110E-04
-.243E+02 -.286E+02 -.245E+02 0.252E+02 0.296E+02 0.272E+02 -.963E+00 -.103E+01 -.267E+01 -.246E-04 0.639E-04 -.185E-04
-.477E+02 -.850E+02 -.155E+02 0.528E+02 0.911E+02 0.163E+02 -.521E+01 -.626E+01 -.888E+00 -.270E-03 -.213E-03 -.335E-04
-----------------------------------------------------------------------------------------------
-.147E+02 -.240E+02 -.326E+02 0.213E-13 0.000E+00 -.249E-13 0.147E+02 0.240E+02 0.326E+02 -.846E-03 0.865E-03 0.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67632 2.38373 4.79372 0.051344 0.062755 0.002592
5.39214 4.76606 3.74186 0.001523 -0.051748 0.003928
3.29794 3.73756 6.67043 -0.006690 -0.015543 0.019378
2.76894 6.31959 5.99422 0.130630 0.272490 0.015449
3.29479 2.42723 5.68082 -0.006419 0.020831 -0.004128
5.93502 3.33154 4.32061 -0.001652 -0.006383 -0.021378
2.63675 5.16057 7.16211 -0.036462 -0.068827 0.057510
5.33307 6.41063 3.76274 0.061304 0.003353 0.007270
3.26019 1.19886 6.51807 0.004418 -0.003036 0.013696
2.13213 2.48047 4.75120 -0.014076 0.018761 0.011520
6.62252 2.61146 3.21910 0.010797 -0.010801 0.001754
6.84367 3.56541 5.48382 -0.045240 0.022838 -0.040312
1.18293 4.96065 7.37734 -0.048616 -0.051714 0.041762
3.35866 5.57919 8.39656 -0.011930 -0.004498 -0.003587
3.94393 6.87287 3.51221 -0.027959 -0.008184 -0.054756
6.23427 6.94801 2.70528 0.046996 0.009455 -0.013687
5.78871 6.92032 5.09607 -0.009732 0.016774 -0.004649
3.39890 7.05102 6.12442 -0.098236 -0.206524 -0.032361
-----------------------------------------------------------------------------------
total drift: 0.009039 0.006650 0.004994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3841679560 eV
energy without entropy= -90.4012927032 energy(sigma->0) = -90.38987621
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.232 2.979 0.005 4.215
3 1.235 2.977 0.005 4.216
4 1.245 2.947 0.010 4.202
5 0.671 0.957 0.307 1.935
6 0.670 0.956 0.307 1.933
7 0.674 0.964 0.302 1.939
8 0.687 0.979 0.205 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
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 0.152
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.856
User time (sec): 159.984
System time (sec): 0.872
Elapsed time (sec): 161.247
Maximum memory used (kb): 885596.
Average memory used (kb): N/A
Minor page faults: 161968
Major page faults: 0
Voluntary context switches: 4683