vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.10.21 19:57:50
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 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 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
POTCAR: PAW_PBE C 08Apr2002
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
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 = 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 = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.432 0.581 0.279-
2 0.030 0.391 0.141- 22 1.65 3 2.13
3 0.068 0.275 0.076- 2 2.13
4 0.706 0.942 0.453-
5 0.901 0.029 0.626- 32 1.41
6 0.574 0.400 0.313- 17 0.93 26 0.96
7 0.246 0.947 0.146-
8 0.442 0.866 0.330- 33 1.05
9 0.917 0.702 0.189-
10 0.091 0.996 0.453-
11 0.011 0.769 0.887-
12 0.065 0.854 0.110- 18 0.75
13 0.467 0.028 0.999-
14 0.669 0.053 0.945-
15 0.019 0.442 0.783-
16 0.808 0.382 0.767-
17 0.541 0.363 0.335- 6 0.93
18 0.092 0.822 0.122- 12 0.75
19 0.338 0.901 0.023-
20 0.292 0.028 0.861-
21 0.210 0.712 0.180-
22 0.029 0.289 0.183- 2 1.65
23 0.090 0.983 0.353-
24 0.405 0.482 0.770-
25 0.063 0.902 0.660- 36 1.19
26 0.606 0.371 0.351- 6 0.96
27 0.104 0.314 0.527-
28 0.400 0.553 0.644-
29 0.632 0.366 0.550-
30 0.015 0.078 0.693-
31 0.215 0.278 0.075- 34 1.16
32 0.859 0.961 0.594- 5 1.41
33 0.492 0.884 0.342- 8 1.05
34 0.256 0.226 0.089- 31 1.16
35 0.652 0.451 0.832-
36 0.082 0.976 0.647- 25 1.19
37 0.879 0.350 0.509-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.431716900 0.581312820 0.278801070
0.030202830 0.390541880 0.141068890
0.067614150 0.274854280 0.075684250
0.705933220 0.942047450 0.452805760
0.901016020 0.028859180 0.626346850
0.574365460 0.400487700 0.312559610
0.245823210 0.946815900 0.146461710
0.441674670 0.866058210 0.330227270
0.917384700 0.702306730 0.188624710
0.090873550 0.995941520 0.452919010
0.011020610 0.768805970 0.887238130
0.065281610 0.854339050 0.109693430
0.467475490 0.027830900 0.999095410
0.668689430 0.053390060 0.944574530
0.018877930 0.442407140 0.782674920
0.808440720 0.382328200 0.766988240
0.541370130 0.362974760 0.335014770
0.092378990 0.821857630 0.121973770
0.338249270 0.901324720 0.022623760
0.292131920 0.028395530 0.861027220
0.209564360 0.712314530 0.180008900
0.029468730 0.288814410 0.182807630
0.090450480 0.982721370 0.352768710
0.404771100 0.481902470 0.769596080
0.062756820 0.901669490 0.660260180
0.606208540 0.371247840 0.350911220
0.103857350 0.313822280 0.526504170
0.400433110 0.552849490 0.644133030
0.632265770 0.366386460 0.550499430
0.014544460 0.077851210 0.693422460
0.214780300 0.278495450 0.074737470
0.858911560 0.960821330 0.594341330
0.491684360 0.883529830 0.341633590
0.255877320 0.225607670 0.088527950
0.652396540 0.450703180 0.832232390
0.081515560 0.975784550 0.646979770
0.879206430 0.350245140 0.508517670
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
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 68
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 3 7 21 6
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 -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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 99.0000 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; METHOD = LEGACY
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 = 0.37E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.458721 0.866858 2.863011 0.210425
Thomas-Fermi vector in A = 1.444204
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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 18
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.43171690 0.58131282 0.27880107
0.03020283 0.39054188 0.14106889
0.06761415 0.27485428 0.07568425
0.70593322 0.94204745 0.45280576
0.90101602 0.02885918 0.62634685
0.57436546 0.40048770 0.31255961
0.24582321 0.94681590 0.14646171
0.44167467 0.86605821 0.33022727
0.91738470 0.70230673 0.18862471
0.09087355 0.99594152 0.45291901
0.01102061 0.76880597 0.88723813
0.06528161 0.85433905 0.10969343
0.46747549 0.02783090 0.99909541
0.66868943 0.05339006 0.94457453
0.01887793 0.44240714 0.78267492
0.80844072 0.38232820 0.76698824
0.54137013 0.36297476 0.33501477
0.09237899 0.82185763 0.12197377
0.33824927 0.90132472 0.02262376
0.29213192 0.02839553 0.86102722
0.20956436 0.71231453 0.18000890
0.02946873 0.28881441 0.18280763
0.09045048 0.98272137 0.35276871
0.40477110 0.48190247 0.76959608
0.06275682 0.90166949 0.66026018
0.60620854 0.37124784 0.35091122
0.10385735 0.31382228 0.52650417
0.40043311 0.55284949 0.64413303
0.63226577 0.36638646 0.55049943
0.01454446 0.07785121 0.69342246
0.21478030 0.27849545 0.07473747
0.85891156 0.96082133 0.59434133
0.49168436 0.88352983 0.34163359
0.25587732 0.22560767 0.08852795
0.65239654 0.45070318 0.83223239
0.08151556 0.97578455 0.64697977
0.87920643 0.35024514 0.50851767
position of ions in cartesian coordinates (Angst):
8.63433800 8.71969230 4.18201605
0.60405660 5.85812820 2.11603335
1.35228300 4.12281420 1.13526375
14.11866440 14.13071175 6.79208640
18.02032040 0.43288770 9.39520275
11.48730920 6.00731550 4.68839415
4.91646420 14.20223850 2.19692565
8.83349340 12.99087315 4.95340905
18.34769400 10.53460095 2.82937065
1.81747100 14.93912280 6.79378515
0.22041220 11.53208955 13.30857195
1.30563220 12.81508575 1.64540145
9.34950980 0.41746350 14.98643115
13.37378860 0.80085090 14.16861795
0.37755860 6.63610710 11.74012380
16.16881440 5.73492300 11.50482360
10.82740260 5.44462140 5.02522155
1.84757980 12.32786445 1.82960655
6.76498540 13.51987080 0.33935640
5.84263840 0.42593295 12.91540830
4.19128720 10.68471795 2.70013350
0.58937460 4.33221615 2.74211445
1.80900960 14.74082055 5.29153065
8.09542200 7.22853705 11.54394120
1.25513640 13.52504235 9.90390270
12.12417080 5.56871760 5.26366830
2.07714700 4.70733420 7.89756255
8.00866220 8.29274235 9.66199545
12.64531540 5.49579690 8.25749145
0.29088920 1.16776815 10.40133690
4.29560600 4.17743175 1.12106205
17.17823120 14.41231995 8.91511995
9.83368720 13.25294745 5.12450385
5.11754640 3.38411505 1.32791925
13.04793080 6.76054770 12.48348585
1.63031120 14.63676825 9.70469655
17.58412860 5.25367710 7.62776505
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40955
maximum and minimum number of plane-waves per node : 40955 40955
maximum number of plane-waves: 40955
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= 0 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 205340. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2538. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 56. kBytes
wavefun : 11172. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 99.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1499
Maximum index for augmentation-charges 1149 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.7682428E+03 (-0.2408427E+04)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3478.83755852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.45929900
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.00439718
eigenvalues EBANDS = -358.86811424
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 768.24278055 eV
energy without entropy = 768.24717772 energy(sigma->0) = 768.24424627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5867918E+03 (-0.5697883E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3478.83755852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.45929900
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.04306345
eigenvalues EBANDS = -945.62125599
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 181.45097252 eV
energy without entropy = 181.49403597 energy(sigma->0) = 181.46532700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2537749E+03 (-0.2372926E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3478.83755852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.45929900
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.29058863
eigenvalues EBANDS = -1199.14859614
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.32389281 eV
energy without entropy = -72.03330418 energy(sigma->0) = -72.22702993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3795632E+02 (-0.3397789E+02)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3478.83755852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.45929900
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.30942923
eigenvalues EBANDS = -1237.08607762
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.28021489 eV
energy without entropy = -109.97078566 energy(sigma->0) = -110.17707181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3377088E+01 (-0.3260681E+01)
number of electron 99.0000067 magnetization
augmentation part 5.0377778 magnetization
Broyden mixing:
rms(total) = 0.30607E+01 rms(broyden)= 0.30580E+01
rms(prec ) = 0.36704E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3478.83755852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.45929900
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.33353221
eigenvalues EBANDS = -1240.43906257
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.65730282 eV
energy without entropy = -113.32377061 energy(sigma->0) = -113.54612541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.8771944E+02 (-0.2227288E+02)
number of electron 98.9999945 magnetization
augmentation part 1.1045781 magnetization
Broyden mixing:
rms(total) = 0.70248E+01 rms(broyden)= 0.70206E+01
rms(prec ) = 0.85131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2823
0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3688.94223298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.54300257
PAW double counting = 4156.23817921 -4121.80607867
entropy T*S EENTRO = 0.00679081
eigenvalues EBANDS = -1127.32367004
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.37674010 eV
energy without entropy = -201.38353091 energy(sigma->0) = -201.37900370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1125096E+03 (-0.6192769E+01)
number of electron 99.0000049 magnetization
augmentation part 3.8133672 magnetization
Broyden mixing:
rms(total) = 0.20514E+01 rms(broyden)= 0.20429E+01
rms(prec ) = 0.25552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3103
0.3619 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3591.15724243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.70857571
PAW double counting = 4074.72690317 -4039.26857903
entropy T*S EENTRO = -0.68023116
eigenvalues EBANDS = -1109.10378573
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86709046 eV
energy without entropy = -88.18685931 energy(sigma->0) = -88.64034674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3258745E+01 (-0.1013113E+01)
number of electron 99.0000009 magnetization
augmentation part 3.3914848 magnetization
Broyden mixing:
rms(total) = 0.33962E+01 rms(broyden)= 0.33935E+01
rms(prec ) = 0.41976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3093
0.5598 0.2675 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3605.32019786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.99689426
PAW double counting = 4187.88425103 -4152.48876040
entropy T*S EENTRO = 0.11988946
eigenvalues EBANDS = -1099.22518138
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.12583589 eV
energy without entropy = -92.24572535 energy(sigma->0) = -92.16579905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.1012155E+01 (-0.1315612E+01)
number of electron 99.0000021 magnetization
augmentation part 2.2073709 magnetization
Broyden mixing:
rms(total) = 0.45729E+01 rms(broyden)= 0.45698E+01
rms(prec ) = 0.57176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2932
0.6767 0.3116 0.1217 0.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3605.98001377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.05684559
PAW double counting = 4262.52821144 -4227.04757179
entropy T*S EENTRO = 0.10213765
eigenvalues EBANDS = -1099.70486932
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.13799121 eV
energy without entropy = -93.24012886 energy(sigma->0) = -93.17203709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1331024E+01 (-0.4121306E+01)
number of electron 99.0000054 magnetization
augmentation part 3.9886532 magnetization
Broyden mixing:
rms(total) = 0.35403E+01 rms(broyden)= 0.35339E+01
rms(prec ) = 0.44071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3445
1.1083 0.3121 0.1448 0.1008 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3598.92445660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.70733100
PAW double counting = 4309.06869790 -4273.41479206
entropy T*S EENTRO = -0.08122473
eigenvalues EBANDS = -1105.06979208
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80696759 eV
energy without entropy = -91.72574286 energy(sigma->0) = -91.77989268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2913210E+01 (-0.2168666E+01)
number of electron 99.0000045 magnetization
augmentation part 3.8018631 magnetization
Broyden mixing:
rms(total) = 0.30093E+01 rms(broyden)= 0.30043E+01
rms(prec ) = 0.38315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3313
1.2378 0.3228 0.1971 0.0900 0.0900 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3604.72945726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.02076813
PAW double counting = 4448.71144621 -4412.95848407
entropy T*S EENTRO = -0.37106710
eigenvalues EBANDS = -1096.47423284
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89375795 eV
energy without entropy = -88.52269084 energy(sigma->0) = -88.77006891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5735644E+00 (-0.1401340E+01)
number of electron 99.0000031 magnetization
augmentation part 3.3021059 magnetization
Broyden mixing:
rms(total) = 0.32112E+01 rms(broyden)= 0.32087E+01
rms(prec ) = 0.39868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3349
1.3903 0.3399 0.2934 0.1092 0.1092 0.0513 0.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3608.43655896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.15978928
PAW double counting = 4509.24805245 -4473.47834152
entropy T*S EENTRO = -0.27531389
eigenvalues EBANDS = -1092.44508986
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.32019351 eV
energy without entropy = -88.04487963 energy(sigma->0) = -88.22842222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3378345E+01 (-0.4556734E-01)
number of electron 99.0000031 magnetization
augmentation part 3.3611403 magnetization
Broyden mixing:
rms(total) = 0.22291E+01 rms(broyden)= 0.22262E+01
rms(prec ) = 0.27231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
1.5813 0.5925 0.3146 0.1676 0.0937 0.0937 0.0480 0.0480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3611.38441698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.31907376
PAW double counting = 4572.24586035 -4536.44726698
entropy T*S EENTRO = -0.59477548
eigenvalues EBANDS = -1085.98759220
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.94184853 eV
energy without entropy = -84.34707306 energy(sigma->0) = -84.74359004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.4899862E-01 (-0.7535188E+00)
number of electron 99.0000031 magnetization
augmentation part 3.5335834 magnetization
Broyden mixing:
rms(total) = 0.28801E+01 rms(broyden)= 0.28777E+01
rms(prec ) = 0.35851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4018
1.9557 0.7537 0.2818 0.2328 0.1037 0.0980 0.0980 0.0464 0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3615.56840929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.38738271
PAW double counting = 4658.15816684 -4622.29008940
entropy T*S EENTRO = -0.23877017
eigenvalues EBANDS = -1082.34639684
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.99084715 eV
energy without entropy = -84.75207698 energy(sigma->0) = -84.91125710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3147180E+00 (-0.5839115E+00)
number of electron 99.0000023 magnetization
augmentation part 3.0183311 magnetization
Broyden mixing:
rms(total) = 0.24929E+01 rms(broyden)= 0.24861E+01
rms(prec ) = 0.32463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3694
1.9452 0.7898 0.2677 0.2677 0.1035 0.0979 0.0979 0.0465 0.0465 0.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3622.27852718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.77249197
PAW double counting = 4769.31974826 -4733.36112167
entropy T*S EENTRO = -0.19177128
eigenvalues EBANDS = -1076.47365424
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.30556515 eV
energy without entropy = -85.11379387 energy(sigma->0) = -85.24164139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1589660E+01 (-0.2556073E+00)
number of electron 99.0000033 magnetization
augmentation part 3.2895138 magnetization
Broyden mixing:
rms(total) = 0.13374E+01 rms(broyden)= 0.13327E+01
rms(prec ) = 0.17966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3699
2.0408 0.9236 0.2742 0.2742 0.1406 0.0994 0.0994 0.0630 0.0630 0.0457
0.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.95080485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.66957952
PAW double counting = 4764.08734574 -4728.11052692
entropy T*S EENTRO = -0.75988469
eigenvalues EBANDS = -1076.55888287
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.71590507 eV
energy without entropy = -82.95602038 energy(sigma->0) = -83.46261018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6542390E+00 (-0.5644054E+00)
number of electron 99.0000027 magnetization
augmentation part 3.4502410 magnetization
Broyden mixing:
rms(total) = 0.27719E+01 rms(broyden)= 0.27674E+01
rms(prec ) = 0.34069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3718
2.1558 0.9589 0.3392 0.3392 0.1624 0.0993 0.0993 0.0988 0.0764 0.0469
0.0469 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3621.25171692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.59512461
PAW double counting = 4786.38047794 -4750.39555555
entropy T*S EENTRO = 0.04929643
eigenvalues EBANDS = -1076.65503960
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.37014409 eV
energy without entropy = -84.41944053 energy(sigma->0) = -84.38657624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.9976252E+00 (-0.1562308E+00)
number of electron 99.0000029 magnetization
augmentation part 3.5961767 magnetization
Broyden mixing:
rms(total) = 0.21526E+01 rms(broyden)= 0.21520E+01
rms(prec ) = 0.26205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
2.1537 0.9743 0.4435 0.3242 0.1788 0.1176 0.0986 0.0986 0.0775 0.0461
0.0461 0.0458 0.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3618.91200581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.62156767
PAW double counting = 4807.13374070 -4771.07171424
entropy T*S EENTRO = -0.48185651
eigenvalues EBANDS = -1077.56951966
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.37251887 eV
energy without entropy = -82.89066235 energy(sigma->0) = -83.21190003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3707959E+00 (-0.1411355E+00)
number of electron 99.0000032 magnetization
augmentation part 3.3926773 magnetization
Broyden mixing:
rms(total) = 0.13498E+01 rms(broyden)= 0.13477E+01
rms(prec ) = 0.16642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3501
2.1896 1.0173 0.4366 0.3478 0.1928 0.1642 0.1085 0.0925 0.0925 0.0611
0.0611 0.0473 0.0473 0.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.47831062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.57596627
PAW double counting = 4813.87486441 -4777.80066968
entropy T*S EENTRO = -0.78516396
eigenvalues EBANDS = -1076.29567836
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.00172295 eV
energy without entropy = -82.21655899 energy(sigma->0) = -82.74000163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.1566785E-01 (-0.9177361E-01)
number of electron 99.0000035 magnetization
augmentation part 3.7819764 magnetization
Broyden mixing:
rms(total) = 0.98325E+00 rms(broyden)= 0.98181E+00
rms(prec ) = 0.12300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3386
2.1933 0.9912 0.4821 0.3277 0.1981 0.1981 0.1258 0.1197 0.0926 0.0926
0.0683 0.0510 0.0472 0.0472 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3618.79323755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.41439278
PAW double counting = 4821.25081144 -4785.15348034
entropy T*S EENTRO = -0.72353000
eigenvalues EBANDS = -1076.88828043
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.98605510 eV
energy without entropy = -82.26252510 energy(sigma->0) = -82.74487843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1221179E-02 (-0.1427462E-01)
number of electron 99.0000030 magnetization
augmentation part 3.4721506 magnetization
Broyden mixing:
rms(total) = 0.54215E+00 rms(broyden)= 0.54160E+00
rms(prec ) = 0.68563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3392
2.1865 0.9872 0.5486 0.3276 0.3031 0.3031 0.1591 0.1082 0.0948 0.0948
0.0731 0.0523 0.0523 0.0469 0.0469 0.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.58777777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.39325241
PAW double counting = 4824.06817727 -4787.96833303
entropy T*S EENTRO = -0.87534508
eigenvalues EBANDS = -1075.92451907
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.98727628 eV
energy without entropy = -82.11193120 energy(sigma->0) = -82.69549458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3480564E-02 (-0.2074061E-01)
number of electron 99.0000036 magnetization
augmentation part 3.5234298 magnetization
Broyden mixing:
rms(total) = 0.31306E+00 rms(broyden)= 0.31152E+00
rms(prec ) = 0.39740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3493
2.2102 1.0495 0.5187 0.4774 0.4774 0.3063 0.1637 0.1327 0.1027 0.0938
0.0938 0.0659 0.0434 0.0473 0.0473 0.0537 0.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3618.94312875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.34784698
PAW double counting = 4822.38071360 -4786.25935623
entropy T*S EENTRO = -0.84866587
eigenvalues EBANDS = -1076.57543556
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.99075684 eV
energy without entropy = -82.14209097 energy(sigma->0) = -82.70786822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1128332E+00 (-0.2094265E-01)
number of electron 99.0000028 magnetization
augmentation part 3.2220226 magnetization
Broyden mixing:
rms(total) = 0.11020E+01 rms(broyden)= 0.11016E+01
rms(prec ) = 0.13693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3481
2.2150 1.1163 0.5785 0.5785 0.4549 0.3294 0.1740 0.1429 0.1072 0.0927
0.0927 0.0705 0.0705 0.0523 0.0523 0.0433 0.0469 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.54067424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.30818599
PAW double counting = 4828.51349456 -4792.38854395
entropy T*S EENTRO = -0.98073114
eigenvalues EBANDS = -1075.92259027
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.10359005 eV
energy without entropy = -82.12285892 energy(sigma->0) = -82.77667968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.7711171E-01 (-0.3987237E-01)
number of electron 99.0000037 magnetization
augmentation part 3.4585417 magnetization
Broyden mixing:
rms(total) = 0.66290E+00 rms(broyden)= 0.66266E+00
rms(prec ) = 0.82703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3540
2.2037 1.2441 0.6624 0.6624 0.5014 0.3252 0.1957 0.1358 0.1358 0.1031
0.0940 0.0940 0.0693 0.0553 0.0553 0.0434 0.0470 0.0470 0.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.07386956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.27442339
PAW double counting = 4829.49546522 -4793.35490302
entropy T*S EENTRO = -0.92654189
eigenvalues EBANDS = -1076.34832148
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.02647835 eV
energy without entropy = -82.09993646 energy(sigma->0) = -82.71763105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 148
total energy-change (2. order) : 0.6260827E-03 (-0.2622386E-01)
number of electron 99.0000038 magnetization
augmentation part 3.6014068 magnetization
Broyden mixing:
rms(total) = 0.62500E+00 rms(broyden)= 0.62480E+00
rms(prec ) = 0.78906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3612
2.2566 1.1810 0.8305 0.8305 0.5170 0.2890 0.2355 0.1672 0.1672 0.0940
0.0940 0.1035 0.0959 0.0678 0.0541 0.0541 0.0434 0.0469 0.0469 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3618.54265066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.22657396
PAW double counting = 4828.31241642 -4792.15487475
entropy T*S EENTRO = -0.83117315
eigenvalues EBANDS = -1076.94341309
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.02585226 eV
energy without entropy = -82.19467912 energy(sigma->0) = -82.74879455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1101930E-01 (-0.1588043E-01)
number of electron 99.0000029 magnetization
augmentation part 3.3454458 magnetization
Broyden mixing:
rms(total) = 0.64440E+00 rms(broyden)= 0.64353E+00
rms(prec ) = 0.80923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3702
2.2556 1.5907 0.9940 0.5220 0.5220 0.4201 0.2840 0.1852 0.1631 0.1138
0.0940 0.0940 0.1022 0.0702 0.0702 0.0536 0.0536 0.0434 0.0469 0.0469
0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.28663833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.23394508
PAW double counting = 4831.38009413 -4795.21753022
entropy T*S EENTRO = -0.98503390
eigenvalues EBANDS = -1076.06897731
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.03687156 eV
energy without entropy = -82.05183766 energy(sigma->0) = -82.70852693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4895901E-02 (-0.3812216E-01)
number of electron 99.0000038 magnetization
augmentation part 3.6775419 magnetization
Broyden mixing:
rms(total) = 0.67449E+00 rms(broyden)= 0.67368E+00
rms(prec ) = 0.84843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3709
2.2621 1.8005 0.9816 0.5385 0.5385 0.3662 0.3662 0.2003 0.1576 0.1207
0.1123 0.0939 0.0939 0.0916 0.0758 0.0644 0.0541 0.0541 0.0434 0.0469
0.0469 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3618.86713826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.18079716
PAW double counting = 4831.16599311 -4794.98491630
entropy T*S EENTRO = -0.77233079
eigenvalues EBANDS = -1076.67144138
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.04176746 eV
energy without entropy = -82.26943667 energy(sigma->0) = -82.78432387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 140
total energy-change (2. order) : 0.1754258E-01 (-0.1921132E-01)
number of electron 99.0000028 magnetization
augmentation part 3.2956797 magnetization
Broyden mixing:
rms(total) = 0.51575E+00 rms(broyden)= 0.51509E+00
rms(prec ) = 0.63244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3668
2.1916 2.0146 0.9872 0.5331 0.5331 0.4489 0.3030 0.2102 0.1422 0.1422
0.1133 0.1133 0.0936 0.0936 0.0837 0.0715 0.0659 0.0536 0.0536 0.0434
0.0469 0.0469 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.57654299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.18853820
PAW double counting = 4832.12780181 -4795.95328630
entropy T*S EENTRO = -0.99458364
eigenvalues EBANDS = -1075.72342096
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.02422489 eV
energy without entropy = -82.02964125 energy(sigma->0) = -82.69269701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4346188E-01 (-0.2529471E-01)
number of electron 99.0000041 magnetization
augmentation part 3.7155669 magnetization
Broyden mixing:
rms(total) = 0.70419E+00 rms(broyden)= 0.70349E+00
rms(prec ) = 0.89361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3735
2.1588 2.1588 0.9933 0.6260 0.6260 0.4190 0.3660 0.2578 0.1754 0.1754
0.1311 0.0939 0.0939 0.1045 0.0962 0.0679 0.0623 0.0623 0.0434 0.0469
0.0469 0.0539 0.0539 0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3618.60392639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.13620555
PAW double counting = 4829.37625689 -4793.18677892
entropy T*S EENTRO = -0.74376886
eigenvalues EBANDS = -1076.95294403
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.06768676 eV
energy without entropy = -82.32391790 energy(sigma->0) = -82.81976381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4358287E-01 (-0.2130299E-01)
number of electron 99.0000031 magnetization
augmentation part 3.3333219 magnetization
Broyden mixing:
rms(total) = 0.48961E+00 rms(broyden)= 0.48884E+00
rms(prec ) = 0.60160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3630
2.1347 2.1347 0.9909 0.6442 0.6442 0.4287 0.3797 0.2535 0.1793 0.1793
0.1421 0.0940 0.0940 0.0986 0.0986 0.0958 0.0734 0.0646 0.0541 0.0541
0.0434 0.0469 0.0469 0.0500 0.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.43700303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.15802681
PAW double counting = 4829.33060440 -4793.14904930
entropy T*S EENTRO = -0.97052699
eigenvalues EBANDS = -1075.86342477
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.02410390 eV
energy without entropy = -82.05357690 energy(sigma->0) = -82.70059490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3623331E-02 (-0.1518030E-02)
number of electron 99.0000031 magnetization
augmentation part 3.3664254 magnetization
Broyden mixing:
rms(total) = 0.37117E+00 rms(broyden)= 0.37109E+00
rms(prec ) = 0.46302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3810
2.1889 2.1889 1.0323 0.7964 0.7964 0.4203 0.4203 0.3067 0.3067 0.1832
0.1832 0.1270 0.1039 0.1039 0.0939 0.0939 0.0783 0.0692 0.0434 0.0469
0.0469 0.0589 0.0589 0.0539 0.0539 0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.46213726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.15074025
PAW double counting = 4829.54124735 -4793.35980663
entropy T*S EENTRO = -0.97841910
eigenvalues EBANDS = -1075.82662082
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.02772723 eV
energy without entropy = -82.04930813 energy(sigma->0) = -82.70158753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1196292E-02 (-0.3079032E-02)
number of electron 99.0000033 magnetization
augmentation part 3.4113861 magnetization
Broyden mixing:
rms(total) = 0.24235E+00 rms(broyden)= 0.24217E+00
rms(prec ) = 0.30029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3916
2.3124 2.3124 1.0175 0.8964 0.8964 0.4765 0.4765 0.3231 0.3231 0.1820
0.1820 0.1310 0.1139 0.0939 0.0939 0.1021 0.0908 0.0689 0.0689 0.0434
0.0469 0.0469 0.0497 0.0540 0.0540 0.0584 0.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.49829550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.13688885
PAW double counting = 4828.49749603 -4792.31396092
entropy T*S EENTRO = -0.95598242
eigenvalues EBANDS = -1075.80233855
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.02892352 eV
energy without entropy = -82.07294110 energy(sigma->0) = -82.71026271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.8560498E-02 (-0.1577510E-02)
number of electron 99.0000037 magnetization
augmentation part 3.5737175 magnetization
Broyden mixing:
rms(total) = 0.26079E+00 rms(broyden)= 0.26043E+00
rms(prec ) = 0.32377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4268
2.6207 2.6207 1.4423 0.8619 0.6687 0.6687 0.4759 0.4759 0.2984 0.2984
0.1809 0.1809 0.1265 0.0939 0.0939 0.1031 0.1031 0.0871 0.0684 0.0684
0.0434 0.0469 0.0469 0.0497 0.0539 0.0539 0.0585 0.0585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.17799929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.11125800
PAW double counting = 4826.78350000 -4790.59515153
entropy T*S EENTRO = -0.86708151
eigenvalues EBANDS = -1076.19927869
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.03748402 eV
energy without entropy = -82.17040251 energy(sigma->0) = -82.74845685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3075980E-01 (-0.4979613E-02)
number of electron 99.0000037 magnetization
augmentation part 3.6396583 magnetization
Broyden mixing:
rms(total) = 0.51238E+00 rms(broyden)= 0.51217E+00
rms(prec ) = 0.65157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4307
2.8943 2.5676 1.5066 0.8476 0.7077 0.7077 0.4706 0.4706 0.3505 0.3004
0.1792 0.1792 0.1510 0.1292 0.0939 0.0939 0.1028 0.1028 0.0859 0.0686
0.0686 0.0434 0.0469 0.0469 0.0497 0.0539 0.0539 0.0584 0.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.20148960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.09757920
PAW double counting = 4826.02337660 -4789.83054004
entropy T*S EENTRO = -0.78082367
eigenvalues EBANDS = -1076.28361529
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.06824382 eV
energy without entropy = -82.28742014 energy(sigma->0) = -82.80796926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 140
total energy-change (2. order) : 0.3194228E-01 (-0.3173290E-02)
number of electron 99.0000031 magnetization
augmentation part 3.3821351 magnetization
Broyden mixing:
rms(total) = 0.25288E+00 rms(broyden)= 0.25216E+00
rms(prec ) = 0.30806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4475
3.2934 2.4625 1.4611 0.7700 0.7700 0.7369 0.7369 0.4137 0.4137 0.3191
0.3191 0.2103 0.1811 0.1811 0.1278 0.0939 0.0939 0.1030 0.1030 0.0864
0.0687 0.0687 0.0434 0.0469 0.0469 0.0497 0.0539 0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.80323679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.12002037
PAW double counting = 4827.00974174 -4790.82348304
entropy T*S EENTRO = -0.95245059
eigenvalues EBANDS = -1075.49416222
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.03630154 eV
energy without entropy = -82.08385095 energy(sigma->0) = -82.71881801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1587448E-01 (-0.6974008E-02)
number of electron 99.0000032 magnetization
augmentation part 3.4675941 magnetization
Broyden mixing:
rms(total) = 0.29138E+00 rms(broyden)= 0.29107E+00
rms(prec ) = 0.35621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4735
3.7154 2.4320 1.6918 0.8900 0.8900 0.7049 0.6086 0.5546 0.5546 0.3064
0.3064 0.2924 0.2124 0.1810 0.1810 0.1277 0.0939 0.0939 0.1031 0.1031
0.0864 0.0687 0.0687 0.0434 0.0469 0.0469 0.0497 0.0539 0.0539 0.0583
0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.66478796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.09709283
PAW double counting = 4826.31516107 -4790.12592150
entropy T*S EENTRO = -0.92958777
eigenvalues EBANDS = -1075.65140168
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05217602 eV
energy without entropy = -82.12258825 energy(sigma->0) = -82.74231343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1641920E-02 (-0.7788780E-02)
number of electron 99.0000035 magnetization
augmentation part 3.4852803 magnetization
Broyden mixing:
rms(total) = 0.16506E+00 rms(broyden)= 0.16470E+00
rms(prec ) = 0.20005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4977
4.0588 2.4208 1.7708 1.0596 1.0596 0.7511 0.7511 0.4979 0.4979 0.3742
0.3742 0.2970 0.2970 0.1982 0.1808 0.1808 0.1277 0.0939 0.0939 0.1031
0.1031 0.0864 0.0687 0.0687 0.0434 0.0469 0.0469 0.0497 0.0539 0.0539
0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.70120060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.09550930
PAW double counting = 4826.47037810 -4790.28163017
entropy T*S EENTRO = -0.92023530
eigenvalues EBANDS = -1075.62062443
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05053410 eV
energy without entropy = -82.13029880 energy(sigma->0) = -82.74378900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2362144E-02 (-0.1088937E-02)
number of electron 99.0000033 magnetization
augmentation part 3.4525209 magnetization
Broyden mixing:
rms(total) = 0.52618E-01 rms(broyden)= 0.52323E-01
rms(prec ) = 0.64392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5253
4.3591 2.4518 1.9951 1.4669 0.9561 0.7718 0.7718 0.4919 0.4919 0.4440
0.4440 0.3559 0.3077 0.3077 0.1996 0.1808 0.1808 0.1277 0.0939 0.0939
0.1031 0.1031 0.0864 0.0687 0.0687 0.0434 0.0469 0.0469 0.0497 0.0539
0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.83755281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.09594840
PAW double counting = 4826.78529010 -4790.59756929
entropy T*S EENTRO = -0.92627727
eigenvalues EBANDS = -1075.48000436
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05289625 eV
energy without entropy = -82.12661897 energy(sigma->0) = -82.74413715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2366607E-02 (-0.1974597E-03)
number of electron 99.0000034 magnetization
augmentation part 3.4950245 magnetization
Broyden mixing:
rms(total) = 0.70870E-01 rms(broyden)= 0.70812E-01
rms(prec ) = 0.88393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5482
4.8437 2.5186 2.2149 1.4617 0.8202 0.8202 0.7640 0.7640 0.4722 0.4722
0.4215 0.4215 0.3142 0.3142 0.2972 0.1997 0.1808 0.1808 0.1277 0.0939
0.0939 0.1031 0.1031 0.0864 0.0687 0.0687 0.0434 0.0469 0.0469 0.0497
0.0539 0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.73331592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08916810
PAW double counting = 4826.81271418 -4790.62326345
entropy T*S EENTRO = -0.90891719
eigenvalues EBANDS = -1075.59891756
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05526285 eV
energy without entropy = -82.14634566 energy(sigma->0) = -82.75229046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.9641427E-03 (-0.5639465E-04)
number of electron 99.0000034 magnetization
augmentation part 3.4958507 magnetization
Broyden mixing:
rms(total) = 0.72419E-01 rms(broyden)= 0.72385E-01
rms(prec ) = 0.88908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5722
5.4013 2.5526 2.2458 1.5008 1.0186 0.8016 0.8016 0.6500 0.6500 0.4775
0.4587 0.4096 0.4096 0.3290 0.3019 0.3019 0.1998 0.1808 0.1808 0.1277
0.0939 0.0939 0.1031 0.1031 0.0864 0.0687 0.0687 0.0434 0.0469 0.0469
0.0497 0.0539 0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.73876609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08761573
PAW double counting = 4826.85258832 -4790.66339815
entropy T*S EENTRO = -0.91191665
eigenvalues EBANDS = -1075.58961915
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05622700 eV
energy without entropy = -82.14431035 energy(sigma->0) = -82.75225478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4094851E-03 (-0.6573601E-04)
number of electron 99.0000033 magnetization
augmentation part 3.4703827 magnetization
Broyden mixing:
rms(total) = 0.20046E-01 rms(broyden)= 0.19931E-01
rms(prec ) = 0.24427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5995
5.7327 2.7617 2.3193 1.7079 1.0653 0.8154 0.8154 0.7788 0.6256 0.6256
0.4465 0.4465 0.4300 0.3626 0.3183 0.3059 0.3059 0.1998 0.1808 0.1808
0.1277 0.0939 0.0939 0.1031 0.1031 0.0864 0.0687 0.0687 0.0434 0.0469
0.0469 0.0497 0.0539 0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.80574201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08899136
PAW double counting = 4826.97661337 -4790.78847272
entropy T*S EENTRO = -0.92289258
eigenvalues EBANDS = -1075.51240290
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05663648 eV
energy without entropy = -82.13374390 energy(sigma->0) = -82.74900562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1066922E-02 (-0.4813232E-04)
number of electron 99.0000033 magnetization
augmentation part 3.4640662 magnetization
Broyden mixing:
rms(total) = 0.18771E-01 rms(broyden)= 0.18719E-01
rms(prec ) = 0.23331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
5.9065 3.0212 2.3357 1.7770 1.1592 0.8727 0.8727 0.7822 0.7822 0.5949
0.5949 0.4352 0.4057 0.4057 0.3607 0.3057 0.3057 0.3014 0.1998 0.1808
0.1808 0.1277 0.0939 0.0939 0.1031 0.1031 0.0864 0.0687 0.0687 0.0434
0.0469 0.0469 0.0497 0.0539 0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.81695799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08825494
PAW double counting = 4827.10257679 -4790.91450994
entropy T*S EENTRO = -0.92582281
eigenvalues EBANDS = -1075.49851339
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05770340 eV
energy without entropy = -82.13188060 energy(sigma->0) = -82.74909580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3908557E-03 (-0.3927275E-04)
number of electron 99.0000033 magnetization
augmentation part 3.4658853 magnetization
Broyden mixing:
rms(total) = 0.21665E-01 rms(broyden)= 0.21640E-01
rms(prec ) = 0.26845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
6.1264 3.3343 2.3608 1.6701 1.6701 0.9586 0.9586 0.7643 0.7643 0.6372
0.6372 0.4561 0.4561 0.4099 0.4099 0.3209 0.3209 0.3060 0.3060 0.1998
0.1808 0.1808 0.1277 0.0939 0.0939 0.1031 0.1031 0.0864 0.0687 0.0687
0.0434 0.0469 0.0469 0.0497 0.0539 0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.81571498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08729695
PAW double counting = 4827.07389912 -4790.88584743
entropy T*S EENTRO = -0.92641408
eigenvalues EBANDS = -1075.49858283
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05809426 eV
energy without entropy = -82.13168017 energy(sigma->0) = -82.74928956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1567650E-03 (-0.3178828E-04)
number of electron 99.0000033 magnetization
augmentation part 3.4716827 magnetization
Broyden mixing:
rms(total) = 0.12321E-01 rms(broyden)= 0.12287E-01
rms(prec ) = 0.15327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
6.3933 3.5857 2.4091 2.0184 1.5718 1.0305 1.0305 0.7613 0.7613 0.6601
0.6601 0.4770 0.4770 0.4134 0.4134 0.3521 0.3521 0.3049 0.3049 0.3069
0.1998 0.1808 0.1808 0.1277 0.0939 0.0939 0.1031 0.1031 0.0864 0.0687
0.0687 0.0434 0.0469 0.0469 0.0497 0.0539 0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.80727850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08630882
PAW double counting = 4826.99016219 -4790.80180805
entropy T*S EENTRO = -0.92141597
eigenvalues EBANDS = -1075.51148851
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05825102 eV
energy without entropy = -82.13683505 energy(sigma->0) = -82.75111237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1379479E-03 (-0.5756145E-05)
number of electron 99.0000033 magnetization
augmentation part 3.4699232 magnetization
Broyden mixing:
rms(total) = 0.67252E-02 rms(broyden)= 0.67181E-02
rms(prec ) = 0.85011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
6.7054 3.7690 2.4923 2.2792 1.5196 1.1164 1.1164 0.8070 0.8070 0.6790
0.6790 0.6641 0.4932 0.4141 0.4141 0.4283 0.3618 0.3056 0.3056 0.3137
0.3137 0.1998 0.1808 0.1808 0.1277 0.0939 0.0939 0.1031 0.1031 0.0864
0.0687 0.0687 0.0434 0.0469 0.0469 0.0497 0.0539 0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.81048551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08589341
PAW double counting = 4826.93023172 -4790.74180687
entropy T*S EENTRO = -0.92236122
eigenvalues EBANDS = -1075.50712950
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05838897 eV
energy without entropy = -82.13602775 energy(sigma->0) = -82.75093523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) :-0.9550919E-04 (-0.3267815E-05)
number of electron 99.0000033 magnetization
augmentation part 3.4675585 magnetization
Broyden mixing:
rms(total) = 0.49824E-02 rms(broyden)= 0.49748E-02
rms(prec ) = 0.61667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
6.8865 3.9007 2.4185 2.4185 1.5363 1.1376 1.1376 0.8748 0.7897 0.7897
0.6343 0.6343 0.6294 0.4186 0.4186 0.4408 0.4408 0.3055 0.3055 0.3260
0.3137 0.3137 0.1998 0.1808 0.1808 0.1277 0.0939 0.0939 0.1031 0.1031
0.0864 0.0687 0.0687 0.0434 0.0469 0.0469 0.0497 0.0539 0.0539 0.0583
0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.81459716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08573093
PAW double counting = 4826.86733464 -4790.67888687
entropy T*S EENTRO = -0.92369196
eigenvalues EBANDS = -1075.50164305
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05848448 eV
energy without entropy = -82.13479252 energy(sigma->0) = -82.75058716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7887118E-04 (-0.1688274E-05)
number of electron 99.0000033 magnetization
augmentation part 3.4699441 magnetization
Broyden mixing:
rms(total) = 0.50329E-02 rms(broyden)= 0.50298E-02
rms(prec ) = 0.63158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
7.0821 4.1927 2.5884 2.4132 1.5793 1.2035 1.1207 1.1207 0.8033 0.8033
0.7195 0.7195 0.6238 0.6238 0.4345 0.4345 0.4129 0.4129 0.3049 0.3049
0.3243 0.3243 0.3101 0.1998 0.1808 0.1808 0.1277 0.0939 0.0939 0.1031
0.1031 0.0864 0.0687 0.0687 0.0434 0.0469 0.0469 0.0497 0.0539 0.0539
0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.80989828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08520257
PAW double counting = 4826.79158668 -4790.60298922
entropy T*S EENTRO = -0.92257434
eigenvalues EBANDS = -1075.50715975
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05856335 eV
energy without entropy = -82.13598901 energy(sigma->0) = -82.75103857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.3922614E-04 (-0.6412644E-06)
number of electron 99.0000033 magnetization
augmentation part 3.4685882 magnetization
Broyden mixing:
rms(total) = 0.19082E-02 rms(broyden)= 0.19037E-02
rms(prec ) = 0.24263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7445
7.2105 4.4337 2.7829 2.4050 1.7191 1.4838 1.1268 1.1268 0.8073 0.8073
0.7342 0.7342 0.6314 0.6314 0.4492 0.4492 0.4133 0.4133 0.3502 0.3502
0.3050 0.3050 0.3118 0.3118 0.1998 0.1808 0.1808 0.1277 0.0939 0.0939
0.1031 0.1031 0.0864 0.0687 0.0687 0.0434 0.0469 0.0469 0.0497 0.0539
0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.81410965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08510140
PAW double counting = 4826.77434624 -4790.58571147
entropy T*S EENTRO = -0.92336602
eigenvalues EBANDS = -1075.50213206
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05860258 eV
energy without entropy = -82.13523655 energy(sigma->0) = -82.75081390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.2201646E-04 (-0.5330141E-06)
number of electron 99.0000033 magnetization
augmentation part 3.4680146 magnetization
Broyden mixing:
rms(total) = 0.22770E-02 rms(broyden)= 0.22728E-02
rms(prec ) = 0.28161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7851
7.5151 4.8828 3.0390 2.4957 2.1348 1.3100 1.3100 1.2507 0.8975 0.8975
0.7862 0.7862 0.6465 0.6465 0.6412 0.4388 0.4388 0.4131 0.4131 0.3280
0.3280 0.3049 0.3049 0.3087 0.3087 0.1998 0.1808 0.1808 0.1277 0.0939
0.0939 0.1031 0.1031 0.0864 0.0687 0.0687 0.0434 0.0469 0.0469 0.0497
0.0539 0.0539 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.81650809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08509718
PAW double counting = 4826.77310978 -4790.58449941
entropy T*S EENTRO = -0.92390597
eigenvalues EBANDS = -1075.49918708
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05862459 eV
energy without entropy = -82.13471862 energy(sigma->0) = -82.75065594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.1676520E-04 (-0.4977641E-06)
number of electron 99.0000033 magnetization
augmentation part 3.4681337 magnetization
Broyden mixing:
rms(total) = 0.22132E-02 rms(broyden)= 0.22109E-02
rms(prec ) = 0.27494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8224
7.6338 5.2250 3.1930 2.4521 2.3336 1.2487 1.2487 1.1780 0.7510 0.7510
0.7294 0.7294 0.5262 0.5262 0.4825 0.4325 0.4325 0.4245 0.2882 0.3197
0.3071 0.3119 0.2010 0.1666 0.1143 0.1143 0.0133 0.0273 0.0273 0.1006
0.0344 0.0865 0.0865 0.0423 0.0574 0.0574 0.0686 0.0647 0.0531 0.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.81883909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08512157
PAW double counting = 4826.78144279 -4790.59287162
entropy T*S EENTRO = -0.92379252
eigenvalues EBANDS = -1075.49697149
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05864136 eV
energy without entropy = -82.13484883 energy(sigma->0) = -82.75071052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.7832551E-05 (-0.2472681E-06)
number of electron 99.0000033 magnetization
augmentation part 3.4681337 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -182.90526151
-Hartree energ DENC = -3619.82127216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.08514165
PAW double counting = 4826.80162531 -4790.61307005
entropy T*S EENTRO = -0.92360486
eigenvalues EBANDS = -1075.49473807
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.05864919 eV
energy without entropy = -82.13504433 energy(sigma->0) = -82.75078091
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -97.2096 2 -94.6800 3 -94.8730 4 -80.0072 5 -81.8614
6 -80.9882 7 -80.1158 8 -83.7188 9 -79.9977 10 -79.9898
11 -41.7085 12 -40.5131 13 -41.7234 14 -41.7050 15 -41.5423
16 -41.5013 17 -45.6832 18 -40.5130 19 -42.2696 20 -41.7358
21 -41.6917 22 -42.5327 23 -41.9112 24 -42.3376 25 -42.5229
26 -45.0719 27 -41.6187 28 -42.3098 29 -41.3588 30 -41.3783
31 -43.1086 32 -62.0328 33 -61.0237 34 -62.0910 35 -62.9422
36 -61.7486 37 -62.9559
E-fermi : -5.7900 XC(G=0): -2.1141 alpha+bet : -0.5389
Fermi energy: -5.7900292478
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.3238 2.00000
2 -26.1457 2.00000
3 -25.0629 2.00000
4 -20.9994 2.00000
5 -20.7224 2.00000
6 -20.6637 2.00000
7 -20.6606 2.00000
8 -16.1930 2.00000
9 -15.4745 2.00000
10 -14.9505 2.00000
11 -14.2863 2.00000
12 -14.2410 2.00000
13 -13.6254 2.00000
14 -13.5133 2.00000
15 -12.7821 2.00000
16 -12.6329 2.00000
17 -12.2875 2.00000
18 -12.2655 2.00000
19 -10.3407 2.00000
20 -9.6026 2.00000
21 -9.2425 2.00000
22 -9.0712 2.00000
23 -9.0384 2.00000
24 -8.5778 2.00000
25 -8.5499 2.00000
26 -8.3449 2.00000
27 -8.3118 2.00000
28 -8.0302 2.00000
29 -7.8635 2.00000
30 -7.5571 2.00000
31 -7.2298 2.00000
32 -6.4915 2.00001
33 -6.0105 2.06550
34 -6.0098 2.06514
35 -5.9931 2.05334
36 -5.9513 1.98330
37 -5.9216 1.88852
38 -5.8863 1.71910
39 -5.8763 1.65994
40 -5.8639 1.58059
41 -5.8551 1.51995
42 -5.8475 1.46493
43 -5.8422 1.42522
44 -5.8412 1.41766
45 -5.8410 1.41642
46 -5.8405 1.41249
47 -5.8319 1.34576
48 -5.8262 1.30037
49 -5.8252 1.29253
50 -5.8069 1.14231
51 -5.7862 0.96789
52 -5.7620 0.76535
53 -5.7569 0.72388
54 -5.7397 0.58861
55 -5.7390 0.58322
56 -5.7353 0.55580
57 -5.7341 0.54632
58 -5.7273 0.49719
59 -5.7119 0.39115
60 -5.7016 0.32656
61 -5.6764 0.18971
62 -5.6609 0.12130
63 -5.6478 0.07245
64 -5.5193 -0.06664
65 -5.3703 -0.01147
66 -5.3099 -0.00357
67 -5.2469 -0.00084
68 -5.0459 -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
19.997 27.909 -0.000 -0.000 0.000 -0.000 -0.000 0.000
27.909 38.957 -0.000 -0.000 0.000 -0.000 -0.000 0.001
-0.000 -0.000 4.399 -0.000 -0.002 8.209 -0.000 -0.003
-0.000 -0.000 -0.000 4.398 0.000 -0.000 8.208 0.001
0.000 0.000 -0.002 0.000 4.400 -0.003 0.001 8.212
-0.000 -0.000 8.209 -0.000 -0.003 15.330 -0.000 -0.005
-0.000 -0.000 -0.000 8.208 0.001 -0.000 15.327 0.001
0.000 0.001 -0.003 0.001 8.212 -0.005 0.001 15.335
total augmentation occupancy for first ion, spin component: 1
1.430 0.218 -0.007 -0.002 -0.026 0.001 0.001 0.003
0.218 0.037 0.004 0.000 0.009 -0.000 0.000 0.002
-0.007 0.004 0.458 0.007 0.093 0.033 0.001 0.006
-0.002 0.000 0.007 0.515 -0.015 0.001 0.037 -0.002
-0.026 0.009 0.093 -0.015 0.365 0.006 -0.002 0.027
0.001 -0.000 0.033 0.001 0.006 0.003 0.000 0.000
0.001 0.000 0.001 0.037 -0.002 0.000 0.003 -0.000
0.003 0.002 0.006 -0.002 0.027 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.95829 7.95829 7.95829
Ewald 377.25340 -102.32148 -457.84114 23.67171 48.63950 211.10005
Hartree 1507.14417 1160.58848 952.08577 -40.36607 34.38785 140.72823
E(xc) -364.65995 -365.48407 -366.20974 0.36531 -0.02474 0.29998
Local -2932.00556 -2152.34097 -1575.06614 30.82334 -92.69225 -336.90480
n-local -63.23047 -51.84665 -42.15435 -6.61569 3.35774 -3.66699
augment 21.89367 23.91703 23.14129 -0.48535 0.18217 -0.39433
Kinetic 1441.72512 1457.60411 1433.02356 -6.05183 2.85394 -9.76796
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9213238 -21.9252502 -25.0624667 1.3414156 -3.2957962 1.3941684
in kB -1.3961458 -7.8062531 -8.9232258 0.4775968 -1.1734333 0.4963789
external PRESSURE = -6.0418749 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.116E+02 0.870E+01 0.636E+01 -.117E+02 -.869E+01 -.636E+01 0.177E+00 0.426E-02 0.509E-02 -.895E-03 0.181E-03 0.274E-04
0.231E+02 -.619E+02 -.115E+02 -.216E+02 0.609E+02 0.899E+01 -.185E+01 0.201E+01 0.285E+01 0.826E-03 -.488E-04 0.491E-05
-.619E+01 0.331E+02 0.444E+02 0.541E+01 -.292E+02 -.446E+02 0.129E+01 -.474E+01 0.174E+00 0.922E-03 -.698E-03 0.148E-03
0.247E+02 0.546E+01 0.701E+01 -.248E+02 -.561E+01 -.717E+01 0.655E-01 0.170E+00 0.184E+00 0.986E-03 0.404E-03 0.243E-03
-.400E+02 -.103E+03 -.701E+02 0.576E+02 0.125E+03 0.800E+02 -.249E+02 -.303E+02 -.141E+02 0.117E-02 -.196E-02 -.112E-02
-.124E+02 -.515E+02 0.592E+02 0.174E+02 0.921E+02 -.963E+02 -.379E+01 -.397E+02 0.367E+02 -.149E-02 0.260E-03 -.110E-03
-.728E+01 0.693E+01 0.141E+02 0.602E+01 -.605E+01 -.129E+02 0.191E+01 -.138E+01 -.190E+01 -.155E-02 -.968E-03 0.123E-02
0.207E+03 0.536E+02 0.248E+02 -.285E+03 -.735E+02 -.382E+02 0.635E+02 0.160E+02 0.109E+02 -.136E-02 -.126E-02 0.648E-04
0.205E+02 0.840E+01 0.930E+01 -.206E+02 -.806E+01 -.921E+01 0.156E+00 -.391E+00 -.110E+00 0.176E-02 0.151E-02 -.358E-03
-.273E+02 -.117E+01 0.129E+02 0.279E+02 0.619E+01 0.116E+01 -.689E+00 -.542E+01 -.187E+02 0.686E-03 -.128E-02 -.106E-02
0.697E+00 0.378E+01 0.115E+01 -.708E+00 -.378E+01 -.112E+01 0.127E-01 0.346E-02 -.313E-01 0.268E-03 0.839E-04 -.145E-03
0.170E+02 -.118E+02 0.936E+01 -.206E+02 0.151E+02 -.106E+02 0.362E+01 -.325E+01 0.122E+01 0.251E-03 0.411E-04 -.127E-03
-.507E+01 -.142E+01 0.528E+01 0.491E+01 0.130E+01 -.532E+01 -.123E-01 -.170E-01 -.472E-02 -.914E-04 0.777E-05 0.466E-04
0.113E+01 0.270E+00 0.232E+00 -.120E+01 -.284E+00 -.216E+00 -.125E-01 0.796E-02 0.123E-02 0.675E-04 0.197E-04 -.656E-05
-.129E+01 -.286E+01 0.855E+00 0.126E+01 0.285E+01 -.889E+00 0.916E-02 -.111E-01 0.130E-01 0.206E-03 0.200E-03 0.766E-04
-.614E+00 -.134E+01 -.256E+01 0.187E+00 0.149E+01 0.263E+01 -.635E-01 0.229E-01 0.641E-02 0.979E-04 -.658E-04 0.503E-04
0.676E+02 0.552E+02 -.307E+02 -.775E+02 -.623E+02 0.344E+02 0.682E+01 0.580E+01 -.345E+01 -.198E-03 0.865E-04 -.478E-04
-.120E+02 0.164E+02 -.753E+00 0.157E+02 -.196E+02 0.199E+01 -.363E+01 0.325E+01 -.124E+01 0.279E-03 -.799E-05 -.577E-04
-.950E+01 0.564E+01 0.125E+02 0.892E+01 -.510E+01 -.120E+02 -.192E-01 0.308E-01 0.213E-01 -.166E-03 -.295E-03 -.151E-04
-.419E+01 -.473E+00 0.620E+01 0.431E+01 0.360E+00 -.597E+01 0.126E-01 -.298E-02 0.102E-01 -.190E-03 -.133E-03 -.357E-04
-.785E+00 0.858E+01 0.743E+00 0.862E+00 -.831E+01 -.767E+00 0.367E-01 -.483E-01 0.712E-02 0.369E-04 -.995E-05 0.587E-04
0.978E+01 0.127E+02 -.203E+02 -.101E+02 -.144E+02 0.217E+02 0.513E+00 0.141E+01 -.168E+01 0.151E-03 -.323E-03 0.221E-03
-.232E-02 0.507E+01 0.395E+02 0.418E-01 -.481E+01 -.359E+02 -.418E-02 0.172E+00 0.152E+01 0.618E-04 0.214E-03 0.234E-02
0.492E+00 0.188E+01 -.404E+01 -.564E+00 -.979E+00 0.242E+01 -.115E-01 0.162E+00 -.281E+00 -.177E-03 0.171E-03 -.751E-05
0.440E+01 0.429E+02 -.135E+02 -.590E+01 -.459E+02 0.141E+02 0.132E+01 0.438E+01 -.701E+00 0.134E-03 -.153E-04 -.323E-03
-.613E+02 0.382E+02 -.500E+02 0.687E+02 -.416E+02 0.552E+02 -.570E+01 0.386E+01 -.507E+01 -.159E-03 -.152E-04 -.281E-04
-.482E+01 -.617E+01 -.224E+01 0.473E+01 0.615E+01 0.226E+01 -.113E-01 0.290E-01 -.885E-02 0.166E-03 -.213E-03 -.710E-04
0.129E+01 -.171E+01 0.564E+00 -.121E+01 0.808E+00 0.106E+01 0.145E-01 -.165E+00 0.269E+00 -.175E-03 0.123E-03 -.127E-04
0.949E+00 0.111E+00 -.636E+01 -.913E+00 -.864E-01 0.645E+01 -.167E-01 0.427E-02 -.406E-01 -.128E-03 -.372E-04 -.735E-04
-.289E+01 -.169E+02 -.152E+02 0.394E+01 0.153E+02 0.145E+02 0.295E+00 -.427E+00 -.106E+00 0.237E-03 -.330E-03 -.266E-03
0.174E+02 -.286E+02 0.964E+01 -.204E+02 0.318E+02 -.106E+02 0.354E+01 -.334E+01 0.839E+00 0.417E-03 -.316E-03 0.158E-03
0.106E+03 0.121E+03 0.352E+02 -.114E+03 -.131E+03 -.397E+02 0.152E+02 0.186E+02 0.858E+01 0.106E-02 -.718E-03 -.254E-03
-.256E+03 -.692E+02 -.469E+02 0.298E+03 0.802E+02 0.541E+02 -.269E+02 -.706E+01 -.460E+01 -.105E-02 -.617E-03 -.955E-04
-.404E+02 0.732E-01 0.641E+01 0.527E+02 -.110E+02 -.328E+01 -.131E+02 0.111E+02 -.313E+01 -.295E-03 0.309E-03 0.360E-03
0.688E+01 -.365E+01 -.457E+01 -.779E+01 0.401E+01 0.503E+01 0.147E+01 -.565E+00 -.732E+00 -.592E-03 0.106E-03 0.143E-03
-.389E+02 -.618E+01 -.380E+02 0.500E+02 0.179E+02 0.341E+02 -.121E+02 -.111E+02 0.432E+01 0.245E-03 -.678E-03 -.286E-02
0.417E+01 -.184E+02 -.118E+01 -.423E+01 0.184E+02 0.977E+00 0.894E-01 0.967E-02 0.333E+00 0.301E-03 -.591E-03 -.101E-03
-----------------------------------------------------------------------------------------------
-.716E+01 0.409E+02 -.120E+02 0.149E-12 -.639E-13 -.888E-14 0.715E+01 -.409E+02 0.121E+02 0.180E-02 -.687E-02 -.200E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.63434 8.71969 4.18202 0.049322 0.009472 0.002947
0.60406 5.85813 2.11603 -0.352300 0.973272 0.382222
1.35228 4.12281 1.13526 0.512814 -0.868918 -0.007992
14.11866 14.13071 6.79209 0.016095 0.015342 0.025969
18.02032 0.43289 9.39520 -7.285366 -8.729294 -4.132893
11.48731 6.00732 4.68839 1.199611 0.865155 -0.367966
4.91646 14.20224 2.19693 0.650778 -0.498836 -0.676768
8.83349 12.99087 4.95341 -14.833428 -3.916545 -2.530602
18.34769 10.53460 2.82937 0.030423 -0.043259 -0.018957
1.81747 14.93912 6.79379 -0.092755 -0.394774 -4.654995
0.22041 11.53209 13.30857 0.002185 0.003988 -0.004008
1.30563 12.81509 1.64540 -0.015883 -0.025779 -0.000596
9.34951 0.41746 14.98643 -0.173910 -0.138471 -0.038711
13.37379 0.80085 14.16862 -0.086955 -0.006137 0.016957
0.37756 6.63611 11.74012 -0.027255 -0.024466 -0.021415
16.16881 5.73492 11.50482 -0.489880 0.176373 0.071285
10.82740 5.44462 5.02522 -3.084113 -1.253412 0.222251
1.84758 12.32786 1.82961 0.014329 0.024676 -0.000179
6.76499 13.51987 0.33936 -0.597629 0.574049 0.517823
5.84264 0.42593 12.91541 0.133060 -0.115929 0.238950
4.19129 10.68472 2.70013 0.113202 0.219042 -0.016781
0.58937 4.33222 2.74211 0.196553 -0.238873 -0.320453
1.80901 14.74082 5.29153 0.035444 0.435394 5.124291
8.09542 7.22854 11.54394 -0.083657 1.066695 -1.898431
1.25514 13.52504 9.90390 -0.183292 1.373695 -0.060966
12.12417 5.56872 5.26367 1.781041 0.440411 0.178073
2.07715 4.70733 7.89756 -0.093262 0.015406 0.013830
8.00866 8.29274 9.66200 0.088457 -1.066297 1.895798
12.64532 5.49580 8.25749 0.020038 0.028806 0.048340
0.29089 1.16777 10.40134 1.346424 -2.038110 -0.746489
4.29561 4.17743 1.12106 0.488318 -0.125892 -0.078612
17.17823 14.41232 8.91512 7.206267 8.726017 4.102438
9.83369 13.25295 5.12450 14.822634 3.909235 2.522322
5.11755 3.38412 1.32792 -0.848948 0.218981 -0.000234
13.04793 6.76055 12.48349 0.551732 -0.210983 -0.273917
1.63031 14.63677 9.70470 -1.040283 0.618108 0.358166
17.58413 5.25368 7.62777 0.030186 0.001861 0.129303
-----------------------------------------------------------------------------------
total drift: -0.004658 -0.005549 0.007900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -83.0586491917 eV
energy without entropy= -82.1350443330 energy(sigma->0) = -82.75078091
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.4 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.955 0.466 0.000 1.421
2 0.877 0.697 0.049 1.623
3 0.879 0.676 0.040 1.595
4 1.328 2.512 0.000 3.840
5 1.308 2.658 0.011 3.977
6 1.261 2.943 0.019 4.224
7 1.329 2.503 0.000 3.832
8 1.316 2.999 0.040 4.355
9 1.328 2.513 0.000 3.841
10 1.319 2.541 0.001 3.860
11 0.096 0.000 0.000 0.096
12 0.157 0.001 0.000 0.158
13 0.095 0.000 0.000 0.095
14 0.096 0.000 0.000 0.096
15 0.098 0.000 0.000 0.098
16 0.095 0.000 0.000 0.095
17 0.173 0.007 0.001 0.181
18 0.156 0.001 0.000 0.158
19 0.086 0.000 0.000 0.086
20 0.095 0.000 0.000 0.095
21 0.096 0.000 0.000 0.096
22 0.135 0.001 0.000 0.136
23 0.090 0.000 0.000 0.090
24 0.090 0.000 0.000 0.090
25 0.149 0.002 0.000 0.150
26 0.160 0.006 0.000 0.167
27 0.097 0.000 0.000 0.097
28 0.090 0.000 0.000 0.090
29 0.099 0.000 0.000 0.099
30 0.093 0.000 0.000 0.093
31 0.155 0.002 0.000 0.157
32 0.859 0.879 0.022 1.759
33 0.856 1.384 0.108 2.348
34 0.862 0.891 0.007 1.760
35 0.900 0.756 0.000 1.656
36 0.850 0.872 0.006 1.728
37 0.900 0.760 0.000 1.660
--------------------------------------------------
tot 19.53 26.07 0.30 45.90
total amount of memory used by VASP MPI-rank0 205340. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2538. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 56. kBytes
wavefun : 11172. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 257.228
User time (sec): 244.267
System time (sec): 12.961
Elapsed time (sec): 257.710
Maximum memory used (kb): 350080.
Average memory used (kb): N/A
Minor page faults: 164136
Major page faults: 0
Voluntary context switches: 100