./Stage_1/OUTCAR.out output for 1010: TiO2_Ana_sp
Status:
finished
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.09 06:36:45
running on 48 total cores
distrk: each k-point on 48 cores, 1 groups
distr: one band on NCORES_PER_BAND= 6 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Ti_sv 26Sep2005
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
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
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0194 (will be added to EATOM!!)
POSCAR: TiO2_Ana_sp
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 0.250 0.250 0.500- 17 1.95 19 1.95 25 1.95 35 1.95 18 2.00 24 2.00
2 0.250 0.000 0.750- 18 1.95 20 1.95 28 1.95 34 1.95 19 2.00 21 2.00
3 0.000 0.000 0.000- 21 1.95 23 1.95 29 1.95 39 1.95 22 2.00 20 2.00
4 0.000 0.250 0.250- 22 1.95 24 1.95 32 1.95 38 1.95 23 2.00 17 2.00
5 0.750 0.250 0.500- 17 1.95 25 1.95 27 1.95 43 1.95 32 2.00 26 2.00
6 0.750 0.000 0.750- 20 1.95 26 1.95 28 1.95 42 1.95 29 2.00 27 2.00
7 0.500 0.000 0.000- 21 1.95 29 1.95 31 1.95 47 1.95 28 2.00 30 2.00
8 0.500 0.250 0.250- 24 1.95 30 1.95 32 1.95 46 1.95 25 2.00 31 2.00
9 0.250 0.750 0.500- 19 1.95 33 1.95 35 1.95 41 1.95 40 2.00 34 2.00
10 0.250 0.500 0.750- 18 1.95 34 1.95 36 1.95 44 1.95 37 2.00 35 2.00
11 0.000 0.500 0.000- 23 1.95 37 1.95 39 1.95 45 1.95 36 2.00 38 2.00
12 0.000 0.750 0.250- 22 1.95 38 1.95 40 1.95 48 1.95 33 2.00 39 2.00
13 0.750 0.750 0.500- 27 1.95 33 1.95 41 1.95 43 1.95 42 2.00 48 2.00
14 0.750 0.500 0.750- 26 1.95 36 1.95 42 1.95 44 1.95 43 2.00 45 2.00
15 0.500 0.500 0.000- 31 1.95 37 1.95 45 1.95 47 1.95 46 2.00 44 2.00
16 0.500 0.750 0.250- 30 1.95 40 1.95 46 1.95 48 1.95 47 2.00 41 2.00
17 0.000 0.250 0.458- 1 1.95 5 1.95 4 2.00
18 0.250 0.250 0.708- 2 1.95 10 1.95 1 2.00
19 0.250 0.000 0.542- 1 1.95 9 1.95 2 2.00
20 0.000 0.000 0.792- 2 1.95 6 1.95 3 2.00
21 0.250 0.000 0.958- 3 1.95 7 1.95 2 2.00
22 0.000 0.000 0.208- 4 1.95 12 1.95 3 2.00
23 0.000 0.250 0.042- 3 1.95 11 1.95 4 2.00
24 0.250 0.250 0.292- 4 1.95 8 1.95 1 2.00
25 0.500 0.250 0.458- 1 1.95 5 1.95 8 2.00
26 0.750 0.250 0.708- 6 1.95 14 1.95 5 2.00
27 0.750 0.000 0.542- 5 1.95 13 1.95 6 2.00
28 0.500 0.000 0.792- 2 1.95 6 1.95 7 2.00
29 0.750 0.000 0.958- 3 1.95 7 1.95 6 2.00
30 0.500 0.000 0.208- 8 1.95 16 1.95 7 2.00
31 0.500 0.250 0.042- 7 1.95 15 1.95 8 2.00
32 0.750 0.250 0.292- 4 1.95 8 1.95 5 2.00
33 0.000 0.750 0.458- 9 1.95 13 1.95 12 2.00
34 0.250 0.750 0.708- 2 1.95 10 1.95 9 2.00
35 0.250 0.500 0.542- 1 1.95 9 1.95 10 2.00
36 0.000 0.500 0.792- 10 1.95 14 1.95 11 2.00
37 0.250 0.500 0.958- 11 1.95 15 1.95 10 2.00
38 0.000 0.500 0.208- 4 1.95 12 1.95 11 2.00
39 0.000 0.750 0.042- 3 1.95 11 1.95 12 2.00
40 0.250 0.750 0.292- 12 1.95 16 1.95 9 2.00
41 0.500 0.750 0.458- 9 1.95 13 1.95 16 2.00
42 0.750 0.750 0.708- 6 1.95 14 1.95 13 2.00
43 0.750 0.500 0.542- 5 1.95 13 1.95 14 2.00
44 0.500 0.500 0.792- 10 1.95 14 1.95 15 2.00
45 0.750 0.500 0.958- 11 1.95 15 1.95 14 2.00
46 0.500 0.500 0.208- 8 1.95 16 1.95 15 2.00
47 0.500 0.750 0.042- 7 1.95 15 1.95 16 2.00
48 0.750 0.750 0.292- 12 1.95 16 1.95 13 2.00
LATTYP: Found a simple tetragonal cell.
ALAT = 7.6228579400
C/A-ratio = 1.2555696939
Lattice vectors:
A1 = ( 7.6228579400, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 7.6228579400, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 9.5710294100)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8114289700
C/A-ratio = 2.5111393877
Lattice vectors:
A1 = ( -1.9057144850, 1.9057144850, -4.7855147050)
A2 = ( 1.9057144850, -1.9057144850, -4.7855147050)
A3 = ( -1.9057144850, -1.9057144850, 4.7855147050)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8114289700
C/A-ratio = 2.5111393877
Lattice vectors:
A1 = ( -1.9057144850, 1.9057144850, -4.7855147050)
A2 = ( 1.9057144850, -1.9057144850, -4.7855147050)
A3 = ( -1.9057144850, -1.9057144850, 4.7855147050)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8114289700
C/A-ratio = 2.5111393877
Lattice vectors:
A1 = ( -1.9057144850, 1.9057144850, -4.7855147050)
A2 = ( 1.9057144850, -1.9057144850, -4.7855147050)
A3 = ( -1.9057144850, -1.9057144850, 4.7855147050)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The magnetic configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Subroutine INISYM returns: Found 16 space group operations
(whereof 8 operations are pure point group operations),
and found 8 'primitive' translations
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
3 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
4 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
5 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
6 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
7 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
9 -1.000000 0.000000 1.000000 0.000000 0.000000 -0.250000 0.000000 -0.250000
10 1.000000 90.000000 0.000000 0.000000 -1.000000 -0.250000 0.000000 -0.250000
11 -1.000000 180.000000 0.000000 0.000000 1.000000 -0.250000 0.000000 -0.250000
12 1.000000 90.000000 0.000000 0.000000 1.000000 -0.250000 0.000000 -0.250000
13 1.000000 180.000000 0.000000 1.000000 0.000000 -0.250000 0.000000 -0.250000
14 -1.000000 180.000000 0.707107 0.707107 0.000000 -0.250000 0.000000 -0.250000
15 1.000000 180.000000 1.000000 0.000000 0.000000 -0.250000 0.000000 -0.250000
16 -1.000000 180.000000 0.707107 -0.707107 0.000000 -0.250000 0.000000 -0.250000
Subroutine IBZKPT returns following result:
===========================================
Found 18 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 4.000000
0.400000 0.000000 0.000000 4.000000
0.200000 0.200000 0.000000 4.000000
0.400000 0.200000 0.000000 8.000000
0.400000 0.400000 0.000000 4.000000
0.000000 0.000000 0.200000 2.000000
0.200000 0.000000 0.200000 8.000000
0.400000 0.000000 0.200000 8.000000
0.200000 0.200000 0.200000 8.000000
0.400000 0.200000 0.200000 16.000000
0.400000 0.400000 0.200000 8.000000
0.000000 0.000000 0.400000 2.000000
0.200000 0.000000 0.400000 8.000000
0.400000 0.000000 0.400000 8.000000
0.200000 0.200000 0.400000 8.000000
0.400000 0.200000 0.400000 16.000000
0.400000 0.400000 0.400000 8.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026237 0.000000 0.000000 4.000000
0.052474 0.000000 0.000000 4.000000
0.026237 0.026237 0.000000 4.000000
0.052474 0.026237 0.000000 8.000000
0.052474 0.052474 0.000000 4.000000
0.000000 0.000000 0.020896 2.000000
0.026237 0.000000 0.020896 8.000000
0.052474 0.000000 0.020896 8.000000
0.026237 0.026237 0.020896 8.000000
0.052474 0.026237 0.020896 16.000000
0.052474 0.052474 0.020896 8.000000
0.000000 0.000000 0.041793 2.000000
0.026237 0.000000 0.041793 8.000000
0.052474 0.000000 0.041793 8.000000
0.026237 0.026237 0.041793 8.000000
0.052474 0.026237 0.041793 16.000000
0.052474 0.052474 0.041793 8.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 18 k-points in BZ NKDIM = 18 number of bands NBANDS= 256
number of dos NEDOS = 301 number of ions NIONS = 48
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 129024
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 72247
dimension x,y,z NGX = 48 NGY = 48 NGZ = 56
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 112
support grid NGXF= 192 NGYF= 192 NGZF= 224
ions per type = 16 32
NGX,Y,Z is equivalent to a cutoff of 10.47, 10.47, 9.73 a.u.
NGXF,Y,Z is equivalent to a cutoff of 20.94, 20.94, 19.45 a.u.
SYSTEM = TiO2_Ana_sp
POSCAR = TiO2_Ana_sp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 1 charge: 1-file 2-atom 10-const
ISPIN = 2 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 550.0 eV 40.42 Ry 6.36 a.u. 14.58 14.58 18.30*2*pi/ulx,y,z
ENINI = 550.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000
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 =****** mass= -0.133E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 47.88 16.00
Ionic Valenz
ZVAL = 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 384.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.98E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.59 78.19
Fermi-wavevector in a.u.,A,eV,Ry = 1.446951 2.734341 28.486069 2.093667
Thomas-Fermi vector in A = 2.564961
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before 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 64
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 556.15
direct lattice vectors reciprocal lattice vectors
7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000
0.000000000 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000
0.000000000 0.000000000 9.571029410 0.000000000 0.000000000 0.104481969
length of vectors
7.622857940 7.622857940 9.571029410 0.131184394 0.131184394 0.104481969
old parameters found on file WAVECAR:
energy-cutoff : 550.00
volume of cell : 550.27
direct lattice vectors reciprocal lattice vectors
7.565100000 0.000000000 0.000000000 0.132185959 0.000000000 0.000000000
0.000000000 7.565100000 0.000000000 0.000000000 0.132185959 0.000000000
0.000000000 0.000000000 9.615000000 0.000000000 0.000000000 0.104004160
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.008
0.02623688 0.00000000 0.00000000 0.032
0.05247376 0.00000000 0.00000000 0.032
0.02623688 0.02623688 0.00000000 0.032
0.05247376 0.02623688 0.00000000 0.064
0.05247376 0.05247376 0.00000000 0.032
0.00000000 0.00000000 0.02089639 0.016
0.02623688 0.00000000 0.02089639 0.064
0.05247376 0.00000000 0.02089639 0.064
0.02623688 0.02623688 0.02089639 0.064
0.05247376 0.02623688 0.02089639 0.128
0.05247376 0.05247376 0.02089639 0.064
0.00000000 0.00000000 0.04179279 0.016
0.02623688 0.00000000 0.04179279 0.064
0.05247376 0.00000000 0.04179279 0.064
0.02623688 0.02623688 0.04179279 0.064
0.05247376 0.02623688 0.04179279 0.128
0.05247376 0.05247376 0.04179279 0.064
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.008
0.20000000 0.00000000 0.00000000 0.032
0.40000000 0.00000000 0.00000000 0.032
0.20000000 0.20000000 0.00000000 0.032
0.40000000 0.20000000 0.00000000 0.064
0.40000000 0.40000000 0.00000000 0.032
0.00000000 0.00000000 0.20000000 0.016
0.20000000 0.00000000 0.20000000 0.064
0.40000000 0.00000000 0.20000000 0.064
0.20000000 0.20000000 0.20000000 0.064
0.40000000 0.20000000 0.20000000 0.128
0.40000000 0.40000000 0.20000000 0.064
0.00000000 0.00000000 0.40000000 0.016
0.20000000 0.00000000 0.40000000 0.064
0.40000000 0.00000000 0.40000000 0.064
0.20000000 0.20000000 0.40000000 0.064
0.40000000 0.20000000 0.40000000 0.128
0.40000000 0.40000000 0.40000000 0.064
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.50000000
0.25000000 0.00000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 0.00000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.50000000 0.75000000
0.00000000 0.50000000 0.00000000
0.00000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.50000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.00000000 0.25000000 0.45845599
0.25000000 0.25000000 0.70845599
0.25000000 0.00000000 0.54154401
0.00000000 0.00000000 0.79154401
0.25000000 0.00000000 0.95845599
0.00000000 0.00000000 0.20845599
0.00000000 0.25000000 0.04154401
0.25000000 0.25000000 0.29154401
0.50000000 0.25000000 0.45845599
0.75000000 0.25000000 0.70845599
0.75000000 0.00000000 0.54154401
0.50000000 0.00000000 0.79154401
0.75000000 0.00000000 0.95845599
0.50000000 0.00000000 0.20845599
0.50000000 0.25000000 0.04154401
0.75000000 0.25000000 0.29154401
0.00000000 0.75000000 0.45845599
0.25000000 0.75000000 0.70845599
0.25000000 0.50000000 0.54154401
0.00000000 0.50000000 0.79154401
0.25000000 0.50000000 0.95845599
0.00000000 0.50000000 0.20845599
0.00000000 0.75000000 0.04154401
0.25000000 0.75000000 0.29154401
0.50000000 0.75000000 0.45845599
0.75000000 0.75000000 0.70845599
0.75000000 0.50000000 0.54154401
0.50000000 0.50000000 0.79154401
0.75000000 0.50000000 0.95845599
0.50000000 0.50000000 0.20845599
0.50000000 0.75000000 0.04154401
0.75000000 0.75000000 0.29154401
position of ions in cartesian coordinates (Angst):
1.90571449 1.90571449 4.78551470
1.90571449 0.00000000 7.17827206
0.00000000 0.00000000 0.00000000
0.00000000 1.90571449 2.39275735
5.71714346 1.90571449 4.78551470
5.71714346 0.00000000 7.17827206
3.81142897 0.00000000 0.00000000
3.81142897 1.90571449 2.39275735
1.90571449 5.71714346 4.78551470
1.90571449 3.81142897 7.17827206
0.00000000 3.81142897 0.00000000
0.00000000 5.71714346 2.39275735
5.71714346 5.71714346 4.78551470
5.71714346 3.81142897 7.17827206
3.81142897 3.81142897 0.00000000
3.81142897 5.71714346 2.39275735
0.00000000 1.90571449 4.38789576
1.90571449 1.90571449 6.78065312
1.90571449 0.00000000 5.18313365
0.00000000 0.00000000 7.57589100
1.90571449 0.00000000 9.17341047
0.00000000 0.00000000 1.99513841
0.00000000 1.90571449 0.39761894
1.90571449 1.90571449 2.79037629
3.81142897 1.90571449 4.38789576
5.71714346 1.90571449 6.78065312
5.71714346 0.00000000 5.18313365
3.81142897 0.00000000 7.57589100
5.71714346 0.00000000 9.17341047
3.81142897 0.00000000 1.99513841
3.81142897 1.90571449 0.39761894
5.71714346 1.90571449 2.79037629
0.00000000 5.71714346 4.38789576
1.90571449 5.71714346 6.78065312
1.90571449 3.81142897 5.18313365
0.00000000 3.81142897 7.57589100
1.90571449 3.81142897 9.17341047
0.00000000 3.81142897 1.99513841
0.00000000 5.71714346 0.39761894
1.90571449 5.71714346 2.79037629
3.81142897 5.71714346 4.38789576
5.71714346 5.71714346 6.78065312
5.71714346 3.81142897 5.18313365
3.81142897 3.81142897 7.57589100
5.71714346 3.81142897 9.17341047
3.81142897 3.81142897 1.99513841
3.81142897 5.71714346 0.39761894
5.71714346 5.71714346 2.79037629
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 16373
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 16335
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 16273
k-point 4 : 0.2000 0.2000 0.0000 plane waves: 16303
k-point 5 : 0.4000 0.2000 0.0000 plane waves: 16273
k-point 6 : 0.4000 0.4000 0.0000 plane waves: 16266
k-point 7 : 0.0000 0.0000 0.2000 plane waves: 16337
k-point 8 : 0.2000 0.0000 0.2000 plane waves: 16294
k-point 9 : 0.4000 0.0000 0.2000 plane waves: 16261
k-point 10 : 0.2000 0.2000 0.2000 plane waves: 16293
k-point 11 : 0.4000 0.2000 0.2000 plane waves: 16274
k-point 12 : 0.4000 0.4000 0.2000 plane waves: 16275
k-point 13 : 0.0000 0.0000 0.4000 plane waves: 16280
k-point 14 : 0.2000 0.0000 0.4000 plane waves: 16287
k-point 15 : 0.4000 0.0000 0.4000 plane waves: 16283
k-point 16 : 0.2000 0.2000 0.4000 plane waves: 16315
k-point 17 : 0.4000 0.2000 0.4000 plane waves: 16281
k-point 18 : 0.4000 0.4000 0.4000 plane waves: 16287
maximum and minimum number of plane-waves per node : 2750 2692
maximum number of plane-waves: 16373
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 18
IXMIN= -14 IYMIN= -14 IZMIN= -18
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 60 to avoid them
WARNING: aliasing errors must be expected set NGY to 60 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 105842. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 16237. kBytes
fftplans : 3829. kBytes
grid : 3477. kBytes
one-center: 248. kBytes
wavefun : 52051. kBytes
INWAV: cpu time 10.0147: real time 10.0919
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 29 NGZ = 37
(NGX = 96 NGY = 96 NGZ =112)
gives a total of 31117 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 384.0000000 magnetization 48.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2005 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.216
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0025: real time 0.0036
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0605: real time 0.0724
SETDIJ: cpu time 0.1983: real time 0.1985
EDDAV: cpu time 64.8925: real time 64.9232
CHARGE: cpu time 0.8928: real time 0.8963
MIXING: cpu time 0.0030: real time 0.0032
--------------------------------------------
LOOP: cpu time 66.0470: real time 66.0936
eigenvalue-minimisations : 30032
total energy-change (2. order) : 0.1688020E+04 (-0.1189848E+04)
number of electron 384.0000041 magnetization 25.6396366
augmentation part 119.3973608 magnetization 24.2479044
Broyden mixing:
rms(total) = 0.12628E+02 rms(broyden)= 0.12628E+02
rms(prec ) = 0.12817E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11748.65044013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.79207687
PAW double counting = 31316.70737315 -31060.79968257
entropy T*S EENTRO = -0.00355006
eigenvalues EBANDS = -2966.68105383
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1688.01978850 eV
energy without entropy = 1688.02333856 energy(sigma->0) = 1688.02156353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0474: real time 0.0664
SETDIJ: cpu time 0.1885: real time 0.1886
EDDIAG: cpu time 5.7613: real time 5.7695
RMM-DIIS: cpu time 45.0129: real time 45.0200
ORTHCH: cpu time 1.3210: real time 1.3211
CHARGE: cpu time 0.8820: real time 0.8825
MIXING: cpu time 0.0026: real time 0.0027
--------------------------------------------
LOOP: cpu time 53.2158: real time 53.2508
eigenvalue-minimisations : 33636
total energy-change (2. order) :-0.1439272E+04 (-0.1452193E+04)
number of electron 384.0000041 magnetization 15.0148714
augmentation part 112.7231271 magnetization 10.2910317
Broyden mixing:
rms(total) = 0.32265E+01 rms(broyden)= 0.32263E+01
rms(prec ) = 0.39422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9362
0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11494.85591762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1879.98269579
PAW double counting = 41516.45252843 -41470.52436038
entropy T*S EENTRO = -0.01040581
eigenvalues EBANDS = -4445.95152054
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.74808494 eV
energy without entropy = 248.75849075 energy(sigma->0) = 248.75328785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0522: real time 0.0550
SETDIJ: cpu time 0.1794: real time 0.1796
EDDIAG: cpu time 5.7907: real time 5.7978
RMM-DIIS: cpu time 43.1342: real time 43.1507
ORTHCH: cpu time 1.3233: real time 1.3238
CHARGE: cpu time 0.8887: real time 0.8894
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 51.3711: real time 51.3989
eigenvalue-minimisations : 31813
total energy-change (2. order) :-0.2072428E+03 (-0.3476964E+03)
number of electron 384.0000037 magnetization 7.9013760
augmentation part 100.8378171 magnetization 5.8758262
Broyden mixing:
rms(total) = 0.17524E+01 rms(broyden)= 0.17523E+01
rms(prec ) = 0.22015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
1.0939 0.7652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11419.70693167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1875.83908998
PAW double counting = 44698.86608930 -44706.83793359
entropy T*S EENTRO = -0.02072819
eigenvalues EBANDS = -4670.28934861
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 41.50530230 eV
energy without entropy = 41.52603048 energy(sigma->0) = 41.51566639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0565: real time 0.0645
SETDIJ: cpu time 0.1695: real time 0.1695
EDDIAG: cpu time 5.8590: real time 5.8623
RMM-DIIS: cpu time 44.5099: real time 44.5329
ORTHCH: cpu time 1.3173: real time 1.3200
CHARGE: cpu time 0.8920: real time 0.8946
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 52.8068: real time 52.8465
eigenvalue-minimisations : 32952
total energy-change (2. order) :-0.7154236E+02 (-0.1269054E+03)
number of electron 384.0000036 magnetization 5.2633221
augmentation part 96.7738837 magnetization 4.1502076
Broyden mixing:
rms(total) = 0.11650E+01 rms(broyden)= 0.11645E+01
rms(prec ) = 0.12676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9912
1.1247 1.1247 0.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11409.77833288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1876.83761296
PAW double counting = 45780.56360301 -45747.65925285
entropy T*S EENTRO = -0.04661926
eigenvalues EBANDS = -4793.60913416
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.03705810 eV
energy without entropy = -29.99043884 energy(sigma->0) = -30.01374847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0518: real time 0.0551
SETDIJ: cpu time 0.1682: real time 0.1689
EDDIAG: cpu time 5.8477: real time 5.8541
RMM-DIIS: cpu time 46.1649: real time 46.2330
ORTHCH: cpu time 1.3158: real time 1.3168
CHARGE: cpu time 0.8984: real time 0.8996
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 54.4508: real time 54.5315
eigenvalue-minimisations : 34319
total energy-change (2. order) :-0.5845555E+02 (-0.7295490E+02)
number of electron 384.0000035 magnetization 3.1956250
augmentation part 90.7696115 magnetization 2.9789550
Broyden mixing:
rms(total) = 0.93977E+00 rms(broyden)= 0.93962E+00
rms(prec ) = 0.11192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0050
1.3497 1.3497 0.7387 0.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11394.51297817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1874.65866914
PAW double counting = 44974.92126296 -44929.98297874
entropy T*S EENTRO = -0.04137134
eigenvalues EBANDS = -4877.19027312
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49260421 eV
energy without entropy = -88.45123287 energy(sigma->0) = -88.47191854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0674: real time 0.0746
SETDIJ: cpu time 0.1824: real time 0.1825
EDDIAG: cpu time 5.8340: real time 5.8373
RMM-DIIS: cpu time 46.7007: real time 46.7291
ORTHCH: cpu time 1.3214: real time 1.3221
CHARGE: cpu time 0.9018: real time 0.9029
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 55.0107: real time 55.0515
eigenvalue-minimisations : 34833
total energy-change (2. order) :-0.3201433E+02 (-0.3394195E+02)
number of electron 384.0000034 magnetization 4.0281446
augmentation part 86.1275943 magnetization 3.9871576
Broyden mixing:
rms(total) = 0.10601E+01 rms(broyden)= 0.10601E+01
rms(prec ) = 0.11868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8602
1.2311 1.2311 0.7134 0.5626 0.5626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11378.99875032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1874.20695736
PAW double counting = 44210.82206199 -44153.31244785
entropy T*S EENTRO = -0.03261925
eigenvalues EBANDS = -4936.84719891
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.50693191 eV
energy without entropy = -120.47431266 energy(sigma->0) = -120.49062228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0520: real time 0.0550
SETDIJ: cpu time 0.1805: real time 0.1806
EDDIAG: cpu time 5.9051: real time 5.9066
RMM-DIIS: cpu time 47.6238: real time 47.6288
ORTHCH: cpu time 1.3211: real time 1.3213
CHARGE: cpu time 0.9042: real time 0.9050
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 55.9898: real time 56.0004
eigenvalue-minimisations : 35529
total energy-change (2. order) :-0.1031001E+02 (-0.1226040E+02)
number of electron 384.0000034 magnetization 3.3299659
augmentation part 82.8577324 magnetization 3.2518564
Broyden mixing:
rms(total) = 0.12317E+01 rms(broyden)= 0.12316E+01
rms(prec ) = 0.14630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
1.5163 1.5163 0.7788 0.8106 0.8106 0.6410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11398.96700331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1875.18244800
PAW double counting = 44309.05314003 -44238.26711251
entropy T*S EENTRO = -0.04400238
eigenvalues EBANDS = -4941.42947525
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.81694035 eV
energy without entropy = -130.77293796 energy(sigma->0) = -130.79493916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0641: real time 0.0714
SETDIJ: cpu time 0.1814: real time 0.1814
EDDIAG: cpu time 5.8802: real time 5.8859
RMM-DIIS: cpu time 47.0560: real time 47.0634
ORTHCH: cpu time 1.3506: real time 1.3508
CHARGE: cpu time 0.9046: real time 0.9054
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 55.4403: real time 55.4616
eigenvalue-minimisations : 35135
total energy-change (2. order) :-0.8301773E+01 (-0.4864585E+01)
number of electron 384.0000034 magnetization 1.5718277
augmentation part 80.7661681 magnetization 2.3791047
Broyden mixing:
rms(total) = 0.21071E+01 rms(broyden)= 0.21070E+01
rms(prec ) = 0.26346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
1.2820 1.6127 1.6127 0.8165 0.8165 0.6459 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11367.63084470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1871.89168211
PAW double counting = 43453.08307360 -43443.85049183
entropy T*S EENTRO = -0.03390415
eigenvalues EBANDS = -4916.23329336
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.11871326 eV
energy without entropy = -139.08480911 energy(sigma->0) = -139.10176119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0519: real time 0.0539
SETDIJ: cpu time 0.1822: real time 0.1822
EDDIAG: cpu time 5.8688: real time 5.8721
RMM-DIIS: cpu time 47.5194: real time 47.5265
ORTHCH: cpu time 1.3180: real time 1.3196
CHARGE: cpu time 0.9026: real time 0.9035
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 55.8464: real time 55.8614
eigenvalue-minimisations : 35516
total energy-change (2. order) :-0.1898635E+01 (-0.1521095E+01)
number of electron 384.0000034 magnetization 2.9570220
augmentation part 79.9896297 magnetization 4.5366759
Broyden mixing:
rms(total) = 0.27762E+01 rms(broyden)= 0.27762E+01
rms(prec ) = 0.32956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
1.2920 1.2920 1.6040 1.6040 0.8338 0.8338 0.6560 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11328.90290707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1869.59448972
PAW double counting = 43163.09665373 -43212.55136326
entropy T*S EENTRO = -0.03257293
eigenvalues EBANDS = -4895.87671350
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.01734825 eV
energy without entropy = -140.98477532 energy(sigma->0) = -141.00106178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0691: real time 0.0749
SETDIJ: cpu time 0.1693: real time 0.1693
EDDIAG: cpu time 5.8531: real time 5.8537
RMM-DIIS: cpu time 43.2894: real time 43.3377
ORTHCH: cpu time 1.3199: real time 1.3209
CHARGE: cpu time 0.9022: real time 0.9035
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 51.6067: real time 51.6636
eigenvalue-minimisations : 32268
total energy-change (2. order) : 0.5031968E+01 (-0.2083558E+01)
number of electron 384.0000033 magnetization 2.0561644
augmentation part 80.3969548 magnetization 1.8400254
Broyden mixing:
rms(total) = 0.84442E+00 rms(broyden)= 0.84436E+00
rms(prec ) = 0.10163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
1.5186 1.5186 1.8832 1.8832 0.7821 0.7821 0.7848 0.5380 0.4729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11421.68932342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1876.68054831
PAW double counting = 42857.04969087 -42704.80192588
entropy T*S EENTRO = -0.04276756
eigenvalues EBANDS = -5006.83666735
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.98537997 eV
energy without entropy = -135.94261240 energy(sigma->0) = -135.96399618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0518: real time 0.0537
SETDIJ: cpu time 0.1677: real time 0.1679
EDDIAG: cpu time 5.8304: real time 5.8391
RMM-DIIS: cpu time 44.9786: real time 45.0355
ORTHCH: cpu time 1.3165: real time 1.3181
CHARGE: cpu time 0.9064: real time 0.9074
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 53.2553: real time 53.3256
eigenvalue-minimisations : 33420
total energy-change (2. order) :-0.3178808E+00 (-0.9597946E+00)
number of electron 384.0000033 magnetization 2.0905492
augmentation part 80.6027295 magnetization 1.3528477
Broyden mixing:
rms(total) = 0.34819E+00 rms(broyden)= 0.34808E+00
rms(prec ) = 0.41300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
1.9707 1.9707 1.5478 1.5478 0.7366 0.7366 0.8349 0.8349 0.5993 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11463.35649179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1879.64532441
PAW double counting = 42594.12677131 -42375.28247811
entropy T*S EENTRO = -0.04267736
eigenvalues EBANDS = -5035.04877426
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.30326073 eV
energy without entropy = -136.26058337 energy(sigma->0) = -136.28192205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0761: real time 0.0861
SETDIJ: cpu time 0.1784: real time 0.1787
EDDIAG: cpu time 5.7694: real time 5.7793
RMM-DIIS: cpu time 46.9087: real time 46.9660
ORTHCH: cpu time 1.3212: real time 1.3232
CHARGE: cpu time 0.9021: real time 0.9035
MIXING: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 55.1599: real time 55.2409
eigenvalue-minimisations : 34644
total energy-change (2. order) :-0.3007573E+00 (-0.2511397E+00)
number of electron 384.0000033 magnetization 2.3727023
augmentation part 80.4951565 magnetization 1.0048369
Broyden mixing:
rms(total) = 0.34329E+00 rms(broyden)= 0.34327E+00
rms(prec ) = 0.47897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
1.8062 1.8062 1.8173 1.8173 0.9782 0.9782 0.8594 0.8594 0.6120 0.6120
0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11505.59036599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1882.11687198
PAW double counting = 42645.62485420 -42381.89306065
entropy T*S EENTRO = -0.03368213
eigenvalues EBANDS = -5040.48370048
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.60401801 eV
energy without entropy = -136.57033588 energy(sigma->0) = -136.58717694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0512: real time 0.0534
SETDIJ: cpu time 0.1769: real time 0.1773
EDDIAG: cpu time 5.7652: real time 5.7715
RMM-DIIS: cpu time 40.7363: real time 40.7840
ORTHCH: cpu time 1.3189: real time 1.3206
CHARGE: cpu time 0.9016: real time 0.9031
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 48.9545: real time 49.0143
eigenvalue-minimisations : 29882
total energy-change (2. order) : 0.1048619E+00 (-0.2800055E+00)
number of electron 384.0000033 magnetization 2.6414120
augmentation part 79.8575249 magnetization 1.3869454
Broyden mixing:
rms(total) = 0.45153E+00 rms(broyden)= 0.45152E+00
rms(prec ) = 0.51530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
1.9086 1.9086 1.7003 1.7003 1.1972 1.1972 0.8698 0.8698 0.6653 0.6076
0.6076 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11501.12340858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1880.50888354
PAW double counting = 42981.15496730 -42771.60560680
entropy T*S EENTRO = -0.03510852
eigenvalues EBANDS = -4989.05394812
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.49915610 eV
energy without entropy = -136.46404759 energy(sigma->0) = -136.48160185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0548: real time 0.0618
SETDIJ: cpu time 0.1801: real time 0.1807
EDDIAG: cpu time 5.8031: real time 5.8098
RMM-DIIS: cpu time 45.7692: real time 45.8249
ORTHCH: cpu time 1.3146: real time 1.3158
CHARGE: cpu time 0.9030: real time 0.9042
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 54.0295: real time 54.1018
eigenvalue-minimisations : 33701
total energy-change (2. order) :-0.1099447E+00 (-0.5606112E-01)
number of electron 384.0000033 magnetization 3.5563973
augmentation part 79.7194722 magnetization 2.2524456
Broyden mixing:
rms(total) = 0.57959E+00 rms(broyden)= 0.57959E+00
rms(prec ) = 0.66864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
1.8240 1.8240 1.4102 1.4102 1.6640 1.6640 0.7569 0.7569 0.8067 0.8067
0.6302 0.6302 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11507.20154125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1880.51309778
PAW double counting = 43152.79203856 -42949.68987050
entropy T*S EENTRO = -0.03463377
eigenvalues EBANDS = -4976.64325672
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.60910084 eV
energy without entropy = -136.57446707 energy(sigma->0) = -136.59178396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0523: real time 0.0543
SETDIJ: cpu time 0.1755: real time 0.1762
EDDIAG: cpu time 5.7572: real time 5.7680
RMM-DIIS: cpu time 42.9282: real time 42.9822
ORTHCH: cpu time 1.3164: real time 1.3173
CHARGE: cpu time 0.9027: real time 0.9047
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 51.1374: real time 51.2078
eigenvalue-minimisations : 31723
total energy-change (2. order) : 0.1648745E+00 (-0.6630359E-01)
number of electron 384.0000033 magnetization 3.9796209
augmentation part 79.8546173 magnetization 2.3596503
Broyden mixing:
rms(total) = 0.16289E+00 rms(broyden)= 0.16288E+00
rms(prec ) = 0.18959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.1683 2.1683 1.5159 1.5159 1.4597 1.4597 0.9856 0.9856 1.0459 0.4425
0.6706 0.6706 0.5749 0.5749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11537.70964389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1882.63782358
PAW double counting = 43280.39436088 -43031.88107164
entropy T*S EENTRO = -0.03105337
eigenvalues EBANDS = -4993.50970700
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.44422637 eV
energy without entropy = -136.41317300 energy(sigma->0) = -136.42869968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0562: real time 0.0632
SETDIJ: cpu time 0.1804: real time 0.1805
EDDIAG: cpu time 5.7497: real time 5.7548
RMM-DIIS: cpu time 43.2964: real time 43.3554
ORTHCH: cpu time 1.3247: real time 1.3258
CHARGE: cpu time 0.9068: real time 0.9080
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 51.5193: real time 51.5927
eigenvalue-minimisations : 32186
total energy-change (2. order) :-0.6984201E-01 (-0.8765374E-01)
number of electron 384.0000033 magnetization 3.8779853
augmentation part 80.0466417 magnetization 2.1448480
Broyden mixing:
rms(total) = 0.22586E+00 rms(broyden)= 0.22584E+00
rms(prec ) = 0.28104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
2.2676 2.2676 1.5509 1.5509 1.2455 1.2455 1.4229 0.9614 0.9614 0.7296
0.7296 0.6372 0.6372 0.6046 0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11560.36252199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1884.40448179
PAW double counting = 43301.36075068 -43014.28394082
entropy T*S EENTRO = -0.03016382
eigenvalues EBANDS = -5011.25773930
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.51406838 eV
energy without entropy = -136.48390456 energy(sigma->0) = -136.49898647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0532: real time 0.0547
SETDIJ: cpu time 0.1820: real time 0.1825
EDDIAG: cpu time 5.7227: real time 5.7295
RMM-DIIS: cpu time 43.8040: real time 43.8652
ORTHCH: cpu time 1.3141: real time 1.3154
CHARGE: cpu time 0.9019: real time 0.9046
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 51.9831: real time 52.0572
eigenvalue-minimisations : 32506
total energy-change (2. order) : 0.1990036E-01 (-0.8741413E-02)
number of electron 384.0000033 magnetization 3.6800640
augmentation part 79.9961539 magnetization 1.9423650
Broyden mixing:
rms(total) = 0.23715E+00 rms(broyden)= 0.23715E+00
rms(prec ) = 0.28427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
2.4094 1.5641 1.5641 1.8975 1.8975 1.2916 1.2916 0.8631 0.8631 0.9280
0.9280 0.4420 0.6292 0.6292 0.5967 0.5967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11566.98933765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1884.68306553
PAW double counting = 43316.58479439 -43025.58883006
entropy T*S EENTRO = -0.03024283
eigenvalues EBANDS = -5008.80868248
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.49416802 eV
energy without entropy = -136.46392519 energy(sigma->0) = -136.47904661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0803: real time 0.0858
SETDIJ: cpu time 0.1899: real time 0.1901
EDDIAG: cpu time 7.7881: real time 7.7973
RMM-DIIS: cpu time 46.9066: real time 46.9122
ORTHCH: cpu time 1.3218: real time 1.3223
CHARGE: cpu time 0.8993: real time 0.8995
MIXING: cpu time 0.0056: real time 0.0056
--------------------------------------------
LOOP: cpu time 57.1915: real time 57.2128
eigenvalue-minimisations : 34339
total energy-change (2. order) : 0.1795550E-02 (-0.5043304E-02)
number of electron 384.0000033 magnetization 3.4590920
augmentation part 79.9735618 magnetization 1.7485279
Broyden mixing:
rms(total) = 0.20034E+00 rms(broyden)= 0.20034E+00
rms(prec ) = 0.24643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
2.5968 2.0774 2.0774 1.4985 1.4985 1.2274 1.2274 1.0913 1.0913 0.9533
0.9533 0.4407 0.7750 0.7184 0.6181 0.6181 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11565.65703896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1884.55064114
PAW double counting = 43323.50692988 -43035.85110917
entropy T*S EENTRO = -0.02985128
eigenvalues EBANDS = -5006.66700915
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.49237247 eV
energy without entropy = -136.46252119 energy(sigma->0) = -136.47744683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0516: real time 0.0558
SETDIJ: cpu time 0.1810: real time 0.1810
EDDIAG: cpu time 5.7299: real time 5.7346
RMM-DIIS: cpu time 39.6544: real time 39.6613
ORTHCH: cpu time 1.3191: real time 1.3192
CHARGE: cpu time 0.8919: real time 0.8922
MIXING: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 47.8334: real time 47.8496
eigenvalue-minimisations : 29429
total energy-change (2. order) : 0.3348444E-01 (-0.1137875E-01)
number of electron 384.0000033 magnetization 3.5177085
augmentation part 79.8821708 magnetization 1.8474131
Broyden mixing:
rms(total) = 0.52926E-01 rms(broyden)= 0.52917E-01
rms(prec ) = 0.68440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
2.6562 1.9558 1.9558 1.5026 1.5026 1.2517 1.2517 1.2716 1.2716 0.9345
0.9345 0.8082 0.8082 0.4409 0.6754 0.5928 0.5928 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11558.24821466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.90142581
PAW double counting = 43344.22684491 -43071.00107074
entropy T*S EENTRO = -0.03025758
eigenvalues EBANDS = -4998.96268085
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45888803 eV
energy without entropy = -136.42863045 energy(sigma->0) = -136.44375924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.0674: real time 0.0743
SETDIJ: cpu time 0.1676: real time 0.1677
EDDIAG: cpu time 5.7691: real time 5.7699
RMM-DIIS: cpu time 44.7176: real time 44.7578
ORTHCH: cpu time 1.3171: real time 1.3172
CHARGE: cpu time 0.8939: real time 0.8942
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 52.9399: real time 52.9881
eigenvalue-minimisations : 33251
total energy-change (2. order) : 0.8090260E-03 (-0.1704932E-02)
number of electron 384.0000033 magnetization 3.4890594
augmentation part 79.8680523 magnetization 1.8123738
Broyden mixing:
rms(total) = 0.39914E-01 rms(broyden)= 0.39912E-01
rms(prec ) = 0.50208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
2.9257 2.0085 2.0085 1.5001 1.5001 1.2465 1.2465 1.2436 1.2436 0.9705
0.9705 1.0905 0.8001 0.8001 0.4409 0.6177 0.6177 0.6227 0.6227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11557.50225537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.84436092
PAW double counting = 43348.84266828 -43076.42670458
entropy T*S EENTRO = -0.03026975
eigenvalues EBANDS = -4998.84094358
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45807900 eV
energy without entropy = -136.42780926 energy(sigma->0) = -136.44294413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.0532: real time 0.0537
SETDIJ: cpu time 0.1684: real time 0.1684
EDDIAG: cpu time 5.7233: real time 5.7236
RMM-DIIS: cpu time 44.3151: real time 44.3177
ORTHCH: cpu time 1.3326: real time 1.3327
CHARGE: cpu time 0.8887: real time 0.8892
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 52.4884: real time 52.4925
eigenvalue-minimisations : 32966
total energy-change (2. order) : 0.6971686E-03 (-0.1534616E-02)
number of electron 384.0000033 magnetization 3.5115332
augmentation part 79.8489706 magnetization 1.8423495
Broyden mixing:
rms(total) = 0.10573E-01 rms(broyden)= 0.10569E-01
rms(prec ) = 0.13095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.8430 1.9839 1.9839 1.5024 1.5024 2.0459 1.2704 1.2704 1.0301 1.0301
1.0502 1.0502 0.7351 0.7351 0.4409 0.6989 0.6793 0.6335 0.5845 0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.73942465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.74585899
PAW double counting = 43368.32626846 -43098.45799611
entropy T*S EENTRO = -0.03044405
eigenvalues EBANDS = -4996.95670954
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45738183 eV
energy without entropy = -136.42693779 energy(sigma->0) = -136.44215981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.0795: real time 0.0856
SETDIJ: cpu time 0.1681: real time 0.1681
EDDIAG: cpu time 5.6998: real time 5.7001
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 20
RMM-DIIS: cpu time 45.9372: real time 45.9419
ORTHCH: cpu time 1.3174: real time 1.3175
CHARGE: cpu time 0.8932: real time 0.8935
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 54.1026: real time 54.1142
eigenvalue-minimisations : 34055
total energy-change (2. order) :-0.2623551E-03 (-0.5672528E-03)
number of electron 384.0000033 magnetization 3.5195447
augmentation part 79.8431589 magnetization 1.8492646
Broyden mixing:
rms(total) = 0.42425E-02 rms(broyden)= 0.42407E-02
rms(prec ) = 0.46806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
2.9222 2.3727 1.9847 1.9847 1.5000 1.5000 1.2869 1.2869 1.1063 1.1063
0.9419 0.9419 0.9769 0.9769 0.8003 0.4409 0.6997 0.6027 0.6027 0.6176
0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.70367021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72999786
PAW double counting = 43372.93699818 -43103.67213882
entropy T*S EENTRO = -0.03044885
eigenvalues EBANDS = -4996.37344742
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45764419 eV
energy without entropy = -136.42719534 energy(sigma->0) = -136.44241977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.0512: real time 0.0540
SETDIJ: cpu time 0.1705: real time 0.1705
EDDIAG: cpu time 5.7058: real time 5.7062
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 43.4904: real time 43.5393
ORTHCH: cpu time 1.3177: real time 1.3187
CHARGE: cpu time 0.8892: real time 0.8901
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 51.6322: real time 51.6863
eigenvalue-minimisations : 32264
total energy-change (2. order) :-0.3341565E-03 (-0.3269610E-03)
number of electron 384.0000033 magnetization 3.5119571
augmentation part 79.8471231 magnetization 1.8405025
Broyden mixing:
rms(total) = 0.76434E-02 rms(broyden)= 0.76433E-02
rms(prec ) = 0.87473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
2.7803 2.7803 2.0053 2.0053 1.5018 1.5018 1.2884 1.2884 1.3001 1.3001
0.9708 0.9708 0.9874 0.9874 0.8322 0.4409 0.6762 0.6246 0.6246 0.5959
0.5959 0.5765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.99069999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.75594279
PAW double counting = 43371.71844572 -43102.11945917
entropy T*S EENTRO = -0.03041264
eigenvalues EBANDS = -4996.44686012
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45797835 eV
energy without entropy = -136.42756570 energy(sigma->0) = -136.44277202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.0699: real time 0.0764
SETDIJ: cpu time 0.1703: real time 0.1704
EDDIAG: cpu time 5.6637: real time 5.6686
RMM-DIIS: cpu time 42.8535: real time 42.9190
ORTHCH: cpu time 1.3217: real time 1.3247
CHARGE: cpu time 0.8881: real time 0.8889
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 50.9747: real time 51.0555
eigenvalue-minimisations : 31686
total energy-change (2. order) :-0.1670166E-03 (-0.2321055E-03)
number of electron 384.0000033 magnetization 3.5138789
augmentation part 79.8446273 magnetization 1.8445144
Broyden mixing:
rms(total) = 0.20953E-02 rms(broyden)= 0.20951E-02
rms(prec ) = 0.25170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
2.7062 2.7062 1.5019 1.5019 1.8768 1.8768 1.5975 1.5975 1.2784 1.2784
1.1711 0.9802 0.9802 0.8586 0.8586 0.7475 0.7475 0.4409 0.6838 0.6044
0.6044 0.6052 0.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.66902494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.73275513
PAW double counting = 43370.11283233 -43101.19496056
entropy T*S EENTRO = -0.03044648
eigenvalues EBANDS = -4996.06436591
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45814536 eV
energy without entropy = -136.42769889 energy(sigma->0) = -136.44292212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.0523: real time 0.0541
SETDIJ: cpu time 0.1707: real time 0.1707
EDDIAG: cpu time 5.6545: real time 5.6608
RMM-DIIS: cpu time 40.1933: real time 40.2411
ORTHCH: cpu time 1.3152: real time 1.3167
CHARGE: cpu time 0.8888: real time 0.8898
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 48.2827: real time 48.3412
eigenvalue-minimisations : 29656
total energy-change (2. order) :-0.1477748E-03 (-0.1699537E-03)
number of electron 384.0000033 magnetization 3.5209641
augmentation part 79.8435435 magnetization 1.8520411
Broyden mixing:
rms(total) = 0.13971E-02 rms(broyden)= 0.13969E-02
rms(prec ) = 0.15316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.6036 2.5142 1.5018 1.5018 1.8365 1.8365 1.9274 1.9274 1.2697 1.2697
1.2111 0.9828 0.9828 0.9257 0.9257 0.8106 0.8106 0.4409 0.6524 0.6524
0.6062 0.6062 0.6337 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.43272953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.71589265
PAW double counting = 43369.78667881 -43101.19764560
entropy T*S EENTRO = -0.03046045
eigenvalues EBANDS = -4995.95509409
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45829314 eV
energy without entropy = -136.42783269 energy(sigma->0) = -136.44306291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.0523: real time 0.0596
SETDIJ: cpu time 0.1701: real time 0.1703
EDDIAG: cpu time 5.6544: real time 5.6623
RMM-DIIS: cpu time 32.4138: real time 32.4710
ORTHCH: cpu time 1.3231: real time 1.3271
CHARGE: cpu time 0.8885: real time 0.8899
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 40.5103: real time 40.5882
eigenvalue-minimisations : 23692
total energy-change (2. order) :-0.1348332E-03 (-0.1339596E-03)
number of electron 384.0000033 magnetization 3.5241421
augmentation part 79.8436990 magnetization 1.8542171
Broyden mixing:
rms(total) = 0.10455E-02 rms(broyden)= 0.10455E-02
rms(prec ) = 0.11570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
2.7915 2.7915 1.5019 1.5019 1.8971 1.8971 1.8214 1.2729 1.2729 1.5521
1.5521 0.9631 0.9631 1.0348 1.0348 0.8035 0.8035 0.4409 0.6750 0.6750
0.6053 0.6053 0.6355 0.5907 0.5907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.40327984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.71498670
PAW double counting = 43370.44604819 -43101.83997915
entropy T*S EENTRO = -0.03044967
eigenvalues EBANDS = -4996.00081927
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45842797 eV
energy without entropy = -136.42797830 energy(sigma->0) = -136.44320313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.0508: real time 0.0525
SETDIJ: cpu time 0.1709: real time 0.1712
EDDIAG: cpu time 5.6699: real time 5.6852
RMM-DIIS: cpu time 34.3359: real time 34.3750
ORTHCH: cpu time 1.3190: real time 1.3199
CHARGE: cpu time 0.8853: real time 0.8865
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 42.4400: real time 42.4986
eigenvalue-minimisations : 25213
total energy-change (2. order) :-0.1211860E-03 (-0.1150364E-03)
number of electron 384.0000033 magnetization 3.5232539
augmentation part 79.8438455 magnetization 1.8528659
Broyden mixing:
rms(total) = 0.34044E-03 rms(broyden)= 0.34039E-03
rms(prec ) = 0.40731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.7903 2.7903 1.5019 1.5019 1.8986 1.8986 1.7700 1.2717 1.2717 1.5087
1.5087 0.9671 0.9671 1.0883 1.0883 0.8160 0.8160 0.6764 0.6764 0.7041
0.6102 0.6102 0.6283 0.6283 0.4409 0.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.46797183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.71895076
PAW double counting = 43370.98896329 -43102.29587542
entropy T*S EENTRO = -0.03044254
eigenvalues EBANDS = -4996.02723850
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45854916 eV
energy without entropy = -136.42810662 energy(sigma->0) = -136.44332789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.0676: real time 0.0751
SETDIJ: cpu time 0.1697: real time 0.1698
EDDIAG: cpu time 5.6809: real time 5.6827
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 31.0905: real time 31.1056
ORTHCH: cpu time 1.3200: real time 1.3201
CHARGE: cpu time 0.8906: real time 0.8909
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 39.2278: real time 39.2526
eigenvalue-minimisations : 22689
total energy-change (2. order) :-0.1092094E-03 (-0.1029141E-03)
number of electron 384.0000033 magnetization 3.5233410
augmentation part 79.8439706 magnetization 1.8530176
Broyden mixing:
rms(total) = 0.18993E-03 rms(broyden)= 0.18989E-03
rms(prec ) = 0.21195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
2.7752 2.7752 1.5019 1.5019 2.0936 1.9042 1.9042 1.2728 1.2728 1.4020
1.4020 1.0663 1.0663 0.9486 0.9486 0.7999 0.7999 0.6903 0.6903 0.4409
0.6400 0.6400 0.6368 0.5942 0.5942 0.5240 0.5240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.48077159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72011194
PAW double counting = 43370.89678862 -43102.17965655
entropy T*S EENTRO = -0.03044305
eigenvalues EBANDS = -4996.03975281
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45865837 eV
energy without entropy = -136.42821532 energy(sigma->0) = -136.44343684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.0515: real time 0.0545
SETDIJ: cpu time 0.1681: real time 0.1682
EDDIAG: cpu time 5.6675: real time 5.6691
RMM-DIIS: cpu time 28.5338: real time 28.5382
ORTHCH: cpu time 1.3211: real time 1.3212
CHARGE: cpu time 0.8843: real time 0.8847
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 36.6362: real time 36.6456
eigenvalue-minimisations : 20737
total energy-change (2. order) :-0.1011167E-03 (-0.9536579E-04)
number of electron 384.0000033 magnetization 3.5233707
augmentation part 79.8439451 magnetization 1.8530063
Broyden mixing:
rms(total) = 0.18403E-03 rms(broyden)= 0.18401E-03
rms(prec ) = 0.19902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
2.7608 2.7608 1.5019 1.5019 2.1403 1.9095 1.9095 1.2737 1.2737 1.3802
1.3802 1.1122 1.1122 0.9552 0.9552 0.8072 0.8072 0.6835 0.6835 0.4409
0.6211 0.6211 0.6407 0.6039 0.6039 0.5140 0.5140 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.47846307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72000068
PAW double counting = 43370.87952058 -43102.16801965
entropy T*S EENTRO = -0.03044315
eigenvalues EBANDS = -4996.03641994
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45875948 eV
energy without entropy = -136.42831633 energy(sigma->0) = -136.44353791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.0763: real time 0.0842
SETDIJ: cpu time 0.1727: real time 0.1727
EDDIAG: cpu time 5.6729: real time 5.6793
RMM-DIIS: cpu time 29.7393: real time 29.7600
ORTHCH: cpu time 1.3179: real time 1.3180
CHARGE: cpu time 0.8929: real time 0.8933
MIXING: cpu time 0.0091: real time 0.0091
--------------------------------------------
LOOP: cpu time 37.8811: real time 37.9166
eigenvalue-minimisations : 21553
total energy-change (2. order) :-0.9769174E-04 (-0.9153869E-04)
number of electron 384.0000033 magnetization 3.5236594
augmentation part 79.8439216 magnetization 1.8533122
Broyden mixing:
rms(total) = 0.16125E-03 rms(broyden)= 0.16123E-03
rms(prec ) = 0.17788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.7848 2.7848 1.5019 1.5019 1.9104 1.9104 2.0020 1.2738 1.2738 1.4479
1.4479 1.1029 1.1029 0.9523 0.9523 0.8310 0.8310 0.6856 0.6856 0.6274
0.6274 0.6374 0.6012 0.6012 0.4409 0.5558 0.5558 0.4163 0.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.47810177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.71994108
PAW double counting = 43370.90677969 -43102.19667969
entropy T*S EENTRO = -0.03044343
eigenvalues EBANDS = -4996.03541813
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45885718 eV
energy without entropy = -136.42841375 energy(sigma->0) = -136.44363546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.0524: real time 0.0525
SETDIJ: cpu time 0.1700: real time 0.1700
EDDIAG: cpu time 5.6537: real time 5.6560
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 19
RMM-DIIS: cpu time 29.0636: real time 29.0706
ORTHCH: cpu time 1.3242: real time 1.3243
CHARGE: cpu time 0.8925: real time 0.8945
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 37.1661: real time 37.1777
eigenvalue-minimisations : 21107
total energy-change (2. order) :-0.9441895E-04 (-0.8811599E-04)
number of electron 384.0000033 magnetization 3.5236044
augmentation part 79.8438204 magnetization 1.8531973
Broyden mixing:
rms(total) = 0.23194E-03 rms(broyden)= 0.23192E-03
rms(prec ) = 0.27433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
2.7856 2.7856 1.5019 1.5019 1.9107 1.9107 1.9820 1.2738 1.2738 1.4339
1.4339 1.1259 1.1259 0.9607 0.9607 0.8399 0.8399 0.6880 0.6880 0.6246
0.6246 0.6402 0.6030 0.6030 0.4409 0.5075 0.5075 0.1386 0.3086 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.48229903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.71984554
PAW double counting = 43371.01776918 -43102.31361184
entropy T*S EENTRO = -0.03044352
eigenvalues EBANDS = -4996.02527700
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45895159 eV
energy without entropy = -136.42850808 energy(sigma->0) = -136.44372984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.0497: real time 0.0633
SETDIJ: cpu time 0.1701: real time 0.1701
EDDIAG: cpu time 5.6392: real time 5.6633
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 4
RMM-DIIS: cpu time 28.4311: real time 28.4739
ORTHCH: cpu time 1.3208: real time 1.3224
CHARGE: cpu time 0.8897: real time 0.8910
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 36.5103: real time 36.5936
eigenvalue-minimisations : 20397
total energy-change (2. order) :-0.9324346E-04 (-0.8619782E-04)
number of electron 384.0000033 magnetization 3.5234474
augmentation part 79.8438559 magnetization 1.8530308
Broyden mixing:
rms(total) = 0.22626E-03 rms(broyden)= 0.22624E-03
rms(prec ) = 0.26878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
2.7658 2.5460 1.5019 1.5019 2.0066 2.0066 2.0370 1.6301 1.6301 1.2727
1.2727 1.1312 1.1312 1.0374 1.0374 0.7581 0.7581 0.8399 0.8399 0.6137
0.6137 0.6634 0.6634 0.4409 0.6217 0.6217 0.6371 0.5908 0.5908 0.5322
0.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.48614520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72003836
PAW double counting = 43371.01798803 -43102.31202193
entropy T*S EENTRO = -0.03044357
eigenvalues EBANDS = -4996.02352559
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45904484 eV
energy without entropy = -136.42860127 energy(sigma->0) = -136.44382305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.0505: real time 0.0531
SETDIJ: cpu time 0.1740: real time 0.1743
EDDIAG: cpu time 5.6449: real time 5.6588
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 28.7241: real time 28.7862
ORTHCH: cpu time 1.3187: real time 1.3221
CHARGE: cpu time 0.8968: real time 0.8988
MIXING: cpu time 0.0091: real time 0.0091
--------------------------------------------
LOOP: cpu time 36.8181: real time 36.9023
eigenvalue-minimisations : 20706
total energy-change (2. order) :-0.9302843E-04 (-0.8538550E-04)
number of electron 384.0000033 magnetization 3.5226245
augmentation part 79.8438711 magnetization 1.8522182
Broyden mixing:
rms(total) = 0.22146E-03 rms(broyden)= 0.22144E-03
rms(prec ) = 0.25111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
3.0695 2.5939 2.5939 1.5019 1.5019 1.9736 1.9736 1.8354 1.8354 1.2725
1.2725 1.1930 1.1930 0.9149 0.9149 0.9594 0.9594 0.6095 0.6095 0.8171
0.8171 0.4409 0.6371 0.6371 0.6031 0.6031 0.6429 0.5731 0.5731 0.4521
0.4521 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.51593502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72183101
PAW double counting = 43371.03214063 -43102.30071041
entropy T*S EENTRO = -0.03044291
eigenvalues EBANDS = -4996.02108624
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45913787 eV
energy without entropy = -136.42869496 energy(sigma->0) = -136.44391641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.0533: real time 0.0673
SETDIJ: cpu time 0.1663: real time 0.1720
EDDIAG: cpu time 5.6358: real time 5.6478
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 27.8160: real time 27.9395
ORTHCH: cpu time 1.3184: real time 1.3204
CHARGE: cpu time 0.8914: real time 0.8932
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 35.8910: real time 36.0500
eigenvalue-minimisations : 19938
total energy-change (2. order) :-0.9176847E-04 (-0.8452917E-04)
number of electron 384.0000033 magnetization 3.5222776
augmentation part 79.8439349 magnetization 1.8519167
Broyden mixing:
rms(total) = 0.23375E-03 rms(broyden)= 0.23373E-03
rms(prec ) = 0.25235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
3.1829 2.9206 2.9206 1.5019 1.5019 1.8985 1.8985 1.8091 1.8091 1.2725
1.2725 1.2352 1.2352 0.9595 0.9595 0.9691 0.9691 0.5896 0.5896 0.7605
0.7605 0.7361 0.7361 0.5974 0.5974 0.6203 0.6135 0.4409 0.5007 0.5007
0.4664 0.4664 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.52512996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72249029
PAW double counting = 43370.95706172 -43102.21553208
entropy T*S EENTRO = -0.03044333
eigenvalues EBANDS = -4996.02274135
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45922963 eV
energy without entropy = -136.42878631 energy(sigma->0) = -136.44400797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.0535: real time 0.0550
SETDIJ: cpu time 0.1717: real time 0.1718
EDDIAG: cpu time 5.6293: real time 5.6451
RMM-DIIS: cpu time 27.2722: real time 27.2959
ORTHCH: cpu time 1.3195: real time 1.3196
CHARGE: cpu time 0.8890: real time 0.8894
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 35.3451: real time 35.3867
eigenvalue-minimisations : 19281
total energy-change (2. order) :-0.9003100E-04 (-0.8382517E-04)
number of electron 384.0000033 magnetization 3.5222941
augmentation part 79.8438551 magnetization 1.8519984
Broyden mixing:
rms(total) = 0.12396E-03 rms(broyden)= 0.12393E-03
rms(prec ) = 0.13324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
3.3572 2.9487 2.9487 1.9469 1.9469 1.5020 1.5020 1.5689 1.5689 1.2708
1.2708 1.3603 1.3603 0.9734 0.9734 1.0190 1.0190 0.6695 0.6695 0.6304
0.6304 0.7779 0.7779 0.6882 0.6882 0.6052 0.6052 0.6256 0.6256 0.4409
0.4998 0.5017 0.5017 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.51082705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72153244
PAW double counting = 43370.97638089 -43102.25022847
entropy T*S EENTRO = -0.03044439
eigenvalues EBANDS = -4996.02079816
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45931967 eV
energy without entropy = -136.42887528 energy(sigma->0) = -136.44409747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.0760: real time 0.0822
SETDIJ: cpu time 0.1768: real time 0.1769
EDDIAG: cpu time 5.6281: real time 5.6285
RMM-DIIS: cpu time 27.5907: real time 27.5922
ORTHCH: cpu time 1.3431: real time 1.3431
CHARGE: cpu time 0.9064: real time 0.9069
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 35.7315: real time 35.7401
eigenvalue-minimisations : 19487
total energy-change (2. order) :-0.8997489E-04 (-0.8372664E-04)
number of electron 384.0000033 magnetization 3.5224500
augmentation part 79.8437942 magnetization 1.8521716
Broyden mixing:
rms(total) = 0.11053E-03 rms(broyden)= 0.11049E-03
rms(prec ) = 0.13483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
3.3323 2.7687 2.7687 1.5019 1.5019 1.9092 1.9092 1.6429 1.6429 1.7421
1.7421 1.2748 1.2748 0.9777 0.9777 1.0494 1.0494 0.6538 0.6538 0.6429
0.6429 0.7520 0.7520 0.6947 0.6947 0.5990 0.5990 0.6210 0.6210 0.5625
0.5625 0.4939 0.4409 0.4423 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49351051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72040811
PAW double counting = 43371.06885974 -43102.35539196
entropy T*S EENTRO = -0.03044508
eigenvalues EBANDS = -4996.02439501
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45940964 eV
energy without entropy = -136.42896456 energy(sigma->0) = -136.44418710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.0512: real time 0.0533
SETDIJ: cpu time 0.1752: real time 0.1770
EDDIAG: cpu time 5.6365: real time 5.6446
RMM-DIIS: cpu time 27.0461: real time 27.0572
ORTHCH: cpu time 1.3160: real time 1.3181
CHARGE: cpu time 0.8935: real time 0.8939
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 35.1299: real time 35.1556
eigenvalue-minimisations : 18854
total energy-change (2. order) :-0.9023945E-04 (-0.8310370E-04)
number of electron 384.0000033 magnetization 3.5223713
augmentation part 79.8437969 magnetization 1.8520322
Broyden mixing:
rms(total) = 0.79306E-04 rms(broyden)= 0.79256E-04
rms(prec ) = 0.10138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
3.3381 2.7249 2.7249 1.5019 1.5019 1.9065 1.9065 1.7721 1.7721 1.5949
1.5949 1.2744 1.2744 0.9752 0.9752 1.0632 1.0632 0.6494 0.6494 0.7764
0.7764 0.6230 0.6230 0.7115 0.7115 0.4409 0.6216 0.6216 0.6216 0.6216
0.5594 0.5594 0.4560 0.4560 0.1150 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.48936277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72025829
PAW double counting = 43371.08610037 -43102.36760893
entropy T*S EENTRO = -0.03044486
eigenvalues EBANDS = -4996.03350706
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45949988 eV
energy without entropy = -136.42905502 energy(sigma->0) = -136.44427745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.0768: real time 0.0848
SETDIJ: cpu time 0.1886: real time 0.1886
EDDIAG: cpu time 5.6571: real time 5.6591
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 19
RMM-DIIS: cpu time 27.4457: real time 27.4488
ORTHCH: cpu time 1.3242: real time 1.3243
CHARGE: cpu time 0.9075: real time 0.9079
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 35.6109: real time 35.6248
eigenvalue-minimisations : 18963
total energy-change (2. order) :-0.8973331E-04 (-0.8300718E-04)
number of electron 384.0000033 magnetization 3.5223587
augmentation part 79.8438360 magnetization 1.8520595
Broyden mixing:
rms(total) = 0.76281E-04 rms(broyden)= 0.76230E-04
rms(prec ) = 0.10056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
3.1181 2.6794 2.6794 1.8931 1.8931 1.5020 1.5020 1.8281 1.8281 1.6056
1.6056 1.2743 1.2743 1.1207 1.1207 0.9796 0.9796 0.6271 0.6271 0.8201
0.8201 0.6609 0.6609 0.6860 0.6860 0.6660 0.6116 0.6116 0.6256 0.4409
0.5398 0.5373 0.5373 0.4687 0.4687 0.1150 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.48979451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72030824
PAW double counting = 43371.07078720 -43102.35129275
entropy T*S EENTRO = -0.03044491
eigenvalues EBANDS = -4996.03421795
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45958961 eV
energy without entropy = -136.42914471 energy(sigma->0) = -136.44436716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.0517: real time 0.0538
SETDIJ: cpu time 0.1938: real time 0.1938
EDDIAG: cpu time 5.6396: real time 5.6408
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
RMM-DIIS: cpu time 27.0270: real time 27.0296
ORTHCH: cpu time 1.3205: real time 1.3207
CHARGE: cpu time 0.9016: real time 0.9027
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 35.1456: real time 35.1527
eigenvalue-minimisations : 18589
total energy-change (2. order) :-0.8946274E-04 (-0.8282078E-04)
number of electron 384.0000033 magnetization 3.5222607
augmentation part 79.8438452 magnetization 1.8519454
Broyden mixing:
rms(total) = 0.59487E-04 rms(broyden)= 0.59422E-04
rms(prec ) = 0.75159E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.9896 2.9896 2.8366 1.5020 1.5020 1.9092 1.9092 1.5346 1.5346 1.6172
1.6172 1.2767 1.2767 1.0198 1.0198 0.9782 0.9782 1.0640 1.0640 0.6322
0.6322 0.7953 0.7953 0.5886 0.5886 0.7486 0.6592 0.6592 0.4409 0.6089
0.5866 0.5866 0.5765 0.5765 0.4944 0.4944 0.1150 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49159889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72048797
PAW double counting = 43371.06522606 -43102.34252553
entropy T*S EENTRO = -0.03044472
eigenvalues EBANDS = -4996.03588904
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45967908 eV
energy without entropy = -136.42923435 energy(sigma->0) = -136.44445671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.0530: real time 0.0600
SETDIJ: cpu time 0.1899: real time 0.1899
EDDIAG: cpu time 5.6291: real time 5.6294
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 28
RMM-DIIS: cpu time 26.5600: real time 26.5633
ORTHCH: cpu time 1.3224: real time 1.3225
CHARGE: cpu time 0.9058: real time 0.9061
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 34.6721: real time 34.6832
eigenvalue-minimisations : 18235
total energy-change (2. order) :-0.8897145E-04 (-0.8255272E-04)
number of electron 384.0000033 magnetization 3.5221043
augmentation part 79.8438748 magnetization 1.8517962
Broyden mixing:
rms(total) = 0.34900E-04 rms(broyden)= 0.34789E-04
rms(prec ) = 0.42008E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
3.2118 3.2118 2.6961 1.5020 1.5020 1.8785 1.8785 1.9287 1.9287 1.7855
1.2707 1.2707 1.2522 1.2522 1.2166 1.2166 0.9724 0.9724 0.9504 0.9504
0.6419 0.6419 0.7457 0.7457 0.5638 0.5638 0.7204 0.7204 0.4409 0.6018
0.6018 0.6208 0.6044 0.5308 0.5308 0.4756 0.4756 0.1150 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49220311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72057179
PAW double counting = 43371.06553721 -43102.34219226
entropy T*S EENTRO = -0.03044467
eigenvalues EBANDS = -4996.03610209
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45976805 eV
energy without entropy = -136.42932338 energy(sigma->0) = -136.44454571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.0524: real time 0.0526
SETDIJ: cpu time 0.1916: real time 0.1916
EDDIAG: cpu time 5.6296: real time 5.6299
RMM-DIIS: cpu time 26.4202: real time 26.4217
ORTHCH: cpu time 1.3231: real time 1.3232
CHARGE: cpu time 0.9004: real time 0.9007
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 34.5294: real time 34.5318
eigenvalue-minimisations : 18051
total energy-change (2. order) :-0.8870712E-04 (-0.8250952E-04)
number of electron 384.0000033 magnetization 3.5221171
augmentation part 79.8438901 magnetization 1.8518444
Broyden mixing:
rms(total) = 0.39712E-04 rms(broyden)= 0.39613E-04
rms(prec ) = 0.42049E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
3.4026 3.4026 2.4828 2.4828 1.5020 1.5020 1.9145 1.9145 1.8704 1.8704
1.3046 1.3046 1.2785 1.2785 1.2190 1.2190 0.9702 0.9702 0.6370 0.6370
0.8688 0.8688 0.6814 0.6814 0.7103 0.7103 0.6429 0.6429 0.6005 0.6005
0.6171 0.6171 0.4409 0.5573 0.4895 0.4895 0.4660 0.4660 0.1150 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49260912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72061912
PAW double counting = 43371.07063347 -43102.34764695
entropy T*S EENTRO = -0.03044473
eigenvalues EBANDS = -4996.03547362
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45985675 eV
energy without entropy = -136.42941202 energy(sigma->0) = -136.44463439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.0480: real time 0.0746
SETDIJ: cpu time 0.1689: real time 0.1693
EDDIAG: cpu time 5.6400: real time 5.7015
RMM-DIIS: cpu time 26.1880: real time 26.2745
ORTHCH: cpu time 1.3096: real time 1.3124
CHARGE: cpu time 0.8840: real time 0.8867
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 34.2522: real time 34.4327
eigenvalue-minimisations : 17846
total energy-change (2. order) :-0.8868490E-04 (-0.8236896E-04)
number of electron 384.0000033 magnetization 3.5220610
augmentation part 79.8439025 magnetization 1.8517741
Broyden mixing:
rms(total) = 0.32071E-04 rms(broyden)= 0.31950E-04
rms(prec ) = 0.32969E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
3.1358 3.1358 2.5862 2.5862 2.0642 2.0642 1.5020 1.5020 1.8709 1.8709
1.4003 1.4003 1.2757 1.2757 1.2172 1.2172 0.9743 0.9743 0.6337 0.6337
0.7149 0.7149 0.8490 0.8490 0.7649 0.7649 0.5357 0.5357 0.6294 0.6294
0.6418 0.6035 0.6035 0.5923 0.4409 0.5258 0.5258 0.1150 0.4255 0.4255
0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49559717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72079583
PAW double counting = 43371.07739697 -43102.35167573
entropy T*S EENTRO = -0.03044468
eigenvalues EBANDS = -4996.03548572
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45994544 eV
energy without entropy = -136.42950076 energy(sigma->0) = -136.44472310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.0509: real time 0.0530
SETDIJ: cpu time 0.1653: real time 0.1692
EDDIAG: cpu time 5.6422: real time 5.6606
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 20
RMM-DIIS: cpu time 26.0621: real time 26.2133
ORTHCH: cpu time 1.3140: real time 1.3188
CHARGE: cpu time 0.8835: real time 0.8844
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 34.1312: real time 34.3125
eigenvalue-minimisations : 17734
total energy-change (2. order) :-0.8842022E-04 (-0.8220851E-04)
number of electron 384.0000033 magnetization 3.5220519
augmentation part 79.8438876 magnetization 1.8517682
Broyden mixing:
rms(total) = 0.45564E-04 rms(broyden)= 0.45479E-04
rms(prec ) = 0.51172E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
3.2406 2.8860 2.8860 2.2891 2.2891 2.3201 1.8826 1.8826 1.5020 1.5020
1.4294 1.4294 1.2757 1.2757 1.2329 1.2329 0.9715 0.9715 0.6332 0.6332
0.7541 0.7541 0.8318 0.8318 0.7906 0.7906 0.5640 0.5640 0.6451 0.6137
0.6137 0.6060 0.6060 0.5725 0.4409 0.5298 0.5298 0.1150 0.4201 0.2641
0.3692 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49618660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72085929
PAW double counting = 43371.06444629 -43102.33782131
entropy T*S EENTRO = -0.03044476
eigenvalues EBANDS = -4996.03595184
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46003386 eV
energy without entropy = -136.42958910 energy(sigma->0) = -136.44481148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.0506: real time 0.0864
SETDIJ: cpu time 0.1651: real time 0.1692
EDDIAG: cpu time 5.6614: real time 5.6805
RMM-DIIS: cpu time 26.2158: real time 26.3689
ORTHCH: cpu time 1.3182: real time 1.3217
CHARGE: cpu time 0.8750: real time 0.8834
MIXING: cpu time 0.0143: real time 0.0142
--------------------------------------------
LOOP: cpu time 34.3004: real time 34.5244
eigenvalue-minimisations : 17625
total energy-change (2. order) :-0.8824177E-04 (-0.8221046E-04)
number of electron 384.0000033 magnetization 3.5220495
augmentation part 79.8439010 magnetization 1.8517805
Broyden mixing:
rms(total) = 0.41091E-04 rms(broyden)= 0.40996E-04
rms(prec ) = 0.47607E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
3.2386 2.8845 2.8845 2.2882 2.2882 2.3249 1.8825 1.8825 1.5020 1.5020
1.4291 1.4291 1.2757 1.2757 1.2327 1.2327 0.9715 0.9715 0.6332 0.6332
0.7539 0.7539 0.8317 0.8317 0.7906 0.7906 0.0019 0.5639 0.5639 0.6450
0.6137 0.6137 0.6060 0.6060 0.5725 0.4409 0.5300 0.5300 0.1150 0.4195
0.2640 0.3693 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49595575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72084775
PAW double counting = 43371.06174689 -43102.33531726
entropy T*S EENTRO = -0.03044480
eigenvalues EBANDS = -4996.03606399
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46012210 eV
energy without entropy = -136.42967730 energy(sigma->0) = -136.44489970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.0524: real time 0.0534
SETDIJ: cpu time 0.1657: real time 0.1659
EDDIAG: cpu time 5.6699: real time 5.6851
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM-DIIS: cpu time 25.6888: real time 25.7010
ORTHCH: cpu time 1.3201: real time 1.3208
CHARGE: cpu time 0.8889: real time 0.8894
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 33.8004: real time 33.8302
eigenvalue-minimisations : 17233
total energy-change (2. order) :-0.8786706E-04 (-0.8192643E-04)
number of electron 384.0000033 magnetization 3.5220452
augmentation part 79.8438753 magnetization 1.8517735
Broyden mixing:
rms(total) = 0.49686E-04 rms(broyden)= 0.49608E-04
rms(prec ) = 0.56761E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0540
3.3098 3.0824 2.5535 2.5535 2.1603 2.1603 1.8599 1.8599 1.5020 1.5020
1.4194 1.4194 1.2758 1.2758 1.1964 1.1964 0.9719 0.9719 0.1616 0.7835
0.7835 0.6340 0.6340 0.8425 0.8425 0.0422 0.7519 0.7519 0.1150 0.5644
0.5644 0.6127 0.6127 0.6435 0.6149 0.6149 0.5735 0.5347 0.5347 0.4409
0.2716 0.4016 0.3891 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49599542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72084997
PAW double counting = 43371.06165499 -43102.33519659
entropy T*S EENTRO = -0.03044481
eigenvalues EBANDS = -4996.03614318
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46020997 eV
energy without entropy = -136.42976516 energy(sigma->0) = -136.44498756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.0559: real time 0.0636
SETDIJ: cpu time 0.1674: real time 0.1682
EDDIAG: cpu time 5.6934: real time 5.6967
RMM-DIIS: cpu time 25.8163: real time 25.8284
ORTHCH: cpu time 1.3167: real time 1.3183
CHARGE: cpu time 0.8829: real time 0.8836
MIXING: cpu time 0.0159: real time 0.0159
--------------------------------------------
LOOP: cpu time 33.9485: real time 33.9748
eigenvalue-minimisations : 17334
total energy-change (2. order) :-0.8781555E-04 (-0.8193024E-04)
number of electron 384.0000033 magnetization 3.5220716
augmentation part 79.8439113 magnetization 1.8518081
Broyden mixing:
rms(total) = 0.49907E-04 rms(broyden)= 0.49829E-04
rms(prec ) = 0.59169E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
3.4121 2.7826 2.7826 2.8242 2.5918 2.2697 2.2697 1.9563 1.2161 1.2161
1.3787 1.3787 0.1776 0.1776 0.8651 0.8651 1.1406 0.9366 0.9366 0.8086
0.8086 0.0511 0.2066 0.2066 0.2502 0.6176 0.6176 0.7774 0.7774 0.4043
0.4043 0.6075 0.6075 0.5476 0.5476 0.6736 0.5262 0.6070 0.6070 0.5913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49659049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72089625
PAW double counting = 43371.05573900 -43102.32880623
entropy T*S EENTRO = -0.03044475
eigenvalues EBANDS = -4996.03615664
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46029778 eV
energy without entropy = -136.42985303 energy(sigma->0) = -136.44507541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.0510: real time 0.0531
SETDIJ: cpu time 0.1692: real time 0.1693
EDDIAG: cpu time 5.6729: real time 5.6753
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12
RMM-DIIS: cpu time 25.9569: real time 25.9680
ORTHCH: cpu time 1.3192: real time 1.3198
CHARGE: cpu time 0.8914: real time 0.8920
MIXING: cpu time 0.0129: real time 0.0129
--------------------------------------------
LOOP: cpu time 34.0736: real time 34.0905
eigenvalue-minimisations : 17263
total energy-change (2. order) :-0.8749983E-04 (-0.8183056E-04)
number of electron 384.0000033 magnetization 3.5220701
augmentation part 79.8438845 magnetization 1.8518115
Broyden mixing:
rms(total) = 0.52960E-04 rms(broyden)= 0.52886E-04
rms(prec ) = 0.61598E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
3.5078 2.7295 2.7295 2.6052 2.6052 2.1816 2.1816 2.0744 1.1809 1.1809
1.3701 1.3701 0.2620 0.8680 0.8680 0.2910 0.2910 1.0998 0.9181 0.9181
0.0487 0.7450 0.7450 0.2514 0.2514 0.2260 0.7070 0.7070 0.8143 0.8143
0.5457 0.5457 0.4231 0.4231 0.5511 0.5511 0.5117 0.6824 0.6050 0.6050
0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49632098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72085481
PAW double counting = 43371.05912142 -43102.33370600
entropy T*S EENTRO = -0.03044480
eigenvalues EBANDS = -4996.03495481
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46038528 eV
energy without entropy = -136.42994048 energy(sigma->0) = -136.44516288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.0777: real time 0.0866
SETDIJ: cpu time 0.1933: real time 0.1940
EDDIAG: cpu time 5.7939: real time 5.7971
RMM-DIIS: cpu time 25.7531: real time 25.7646
ORTHCH: cpu time 1.3166: real time 1.3172
CHARGE: cpu time 0.8877: real time 0.8911
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 34.0351: real time 34.0633
eigenvalue-minimisations : 17084
total energy-change (2. order) :-0.8736093E-04 (-0.8167348E-04)
number of electron 384.0000033 magnetization 3.5220735
augmentation part 79.8439087 magnetization 1.8518085
Broyden mixing:
rms(total) = 0.47262E-04 rms(broyden)= 0.47181E-04
rms(prec ) = 0.54059E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
3.5188 2.7550 2.7550 2.6449 2.5876 2.1981 2.1981 1.9137 1.2537 1.2537
1.3676 1.3676 0.8272 0.8272 0.2298 0.2298 1.1540 0.9453 0.9453 0.2749
0.2749 0.0472 0.8611 0.8611 0.7114 0.7114 0.2546 0.2546 0.2254 0.7371
0.7371 0.5289 0.5289 0.4366 0.4366 0.5530 0.5530 0.4962 0.6820 0.6080
0.6080 0.6043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49561943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72081660
PAW double counting = 43371.05934074 -43102.33424857
entropy T*S EENTRO = -0.03044480
eigenvalues EBANDS = -4996.03538227
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46047264 eV
energy without entropy = -136.43002785 energy(sigma->0) = -136.44525025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.0507: real time 0.0529
SETDIJ: cpu time 0.1667: real time 0.1667
EDDIAG: cpu time 5.6589: real time 5.6664
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 25.3782: real time 25.4074
ORTHCH: cpu time 1.3123: real time 1.3224
CHARGE: cpu time 0.8914: real time 0.8930
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 33.4714: real time 33.5222
eigenvalue-minimisations : 16837
total energy-change (2. order) :-0.8704346E-04 (-0.8142244E-04)
number of electron 384.0000033 magnetization 3.5220575
augmentation part 79.8438879 magnetization 1.8517925
Broyden mixing:
rms(total) = 0.51233E-04 rms(broyden)= 0.51158E-04
rms(prec ) = 0.58411E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
3.4714 2.6105 2.6105 2.6617 2.6357 2.3150 2.3150 1.9955 1.2552 1.2552
1.3683 1.3683 0.3147 0.3147 0.8286 0.8286 0.1997 1.1513 0.9398 0.9398
0.8616 0.8616 0.7148 0.7148 0.0509 0.2801 0.2801 0.2492 0.2492 0.2254
0.7427 0.7427 0.5306 0.5306 0.4211 0.4211 0.5585 0.5585 0.6746 0.5110
0.6063 0.6063 0.6066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49607978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72083723
PAW double counting = 43371.05727429 -43102.33202034
entropy T*S EENTRO = -0.03044480
eigenvalues EBANDS = -4996.03519136
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46055969 eV
energy without entropy = -136.43011489 energy(sigma->0) = -136.44533729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.0556: real time 0.0633
SETDIJ: cpu time 0.1372: real time 0.1771
EDDIAG: cpu time 5.6989: real time 5.7271
RMM-DIIS: cpu time 25.7984: real time 25.8544
ORTHCH: cpu time 1.3292: real time 1.3313
CHARGE: cpu time 0.8941: real time 0.8964
MIXING: cpu time 0.0152: real time 0.0152
--------------------------------------------
LOOP: cpu time 33.9286: real time 34.0648
eigenvalue-minimisations : 16939
total energy-change (2. order) :-0.8697164E-04 (-0.8147663E-04)
number of electron 384.0000033 magnetization 3.5220578
augmentation part 79.8439215 magnetization 1.8518080
Broyden mixing:
rms(total) = 0.44372E-04 rms(broyden)= 0.44284E-04
rms(prec ) = 0.49969E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
3.4899 2.7624 2.7624 2.6625 2.5582 2.2990 2.2990 1.9723 1.2217 1.2217
1.3696 1.3696 0.8545 0.8545 0.2951 0.2951 0.2275 0.2275 1.1993 0.9282
0.9282 0.7479 0.7479 0.8016 0.8016 0.0495 0.3178 0.3178 0.2423 0.2423
0.2199 0.5304 0.5304 0.4154 0.4154 0.7360 0.7360 0.5592 0.5592 0.6772
0.5266 0.6024 0.6024 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49560686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72081209
PAW double counting = 43371.05910548 -43102.33408014
entropy T*S EENTRO = -0.03044483
eigenvalues EBANDS = -4996.03549746
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46064666 eV
energy without entropy = -136.43020183 energy(sigma->0) = -136.44542424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.0542: real time 0.0548
SETDIJ: cpu time 0.1692: real time 0.1692
EDDIAG: cpu time 5.7129: real time 5.7255
RMM-DIIS: cpu time 24.9749: real time 25.0817
ORTHCH: cpu time 1.3146: real time 1.3176
CHARGE: cpu time 0.9004: real time 0.9039
MIXING: cpu time 0.0151: real time 0.0151
--------------------------------------------
LOOP: cpu time 33.1413: real time 33.2678
eigenvalue-minimisations : 16634
total energy-change (2. order) :-0.8661418E-04 (-0.8116900E-04)
number of electron 384.0000033 magnetization 3.5220419
augmentation part 79.8439034 magnetization 1.8517841
Broyden mixing:
rms(total) = 0.50463E-04 rms(broyden)= 0.50386E-04
rms(prec ) = 0.56832E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
3.4082 2.7791 2.7791 2.5591 2.5591 2.4755 2.2530 1.5806 1.2252 1.2252
0.4262 0.4262 1.1697 0.6757 0.6757 0.2020 0.2020 0.6933 0.6933 0.0628
1.0509 0.9083 0.9083 0.0606 0.1264 0.3284 0.3284 0.2343 0.5442 0.5442
0.6817 0.6817 0.5908 0.5908 0.6419 0.6081 0.5562 0.4276 0.4276 0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49563615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72081352
PAW double counting = 43371.05915586 -43102.33412047
entropy T*S EENTRO = -0.03044483
eigenvalues EBANDS = -4996.03556628
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46073327 eV
energy without entropy = -136.43028844 energy(sigma->0) = -136.44551086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.0573: real time 0.1311
SETDIJ: cpu time 0.1767: real time 0.1767
EDDIAG: cpu time 5.6882: real time 5.6933
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 25.3312: real time 25.3590
ORTHCH: cpu time 1.3243: real time 1.3244
CHARGE: cpu time 0.9000: real time 0.9003
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 33.4904: real time 33.5976
eigenvalue-minimisations : 16832
total energy-change (2. order) :-0.8656792E-04 (-0.8119951E-04)
number of electron 384.0000033 magnetization 3.5220410
augmentation part 79.8439324 magnetization 1.8517841
Broyden mixing:
rms(total) = 0.47052E-04 rms(broyden)= 0.46970E-04
rms(prec ) = 0.53333E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
3.4946 2.6917 2.6917 2.5499 2.5499 2.4648 2.2584 1.6939 1.2248 1.2248
0.4099 0.4099 0.6909 0.6909 1.1480 0.1990 0.1990 0.6752 0.6752 1.0477
0.0838 0.8989 0.8989 0.0608 0.0608 0.1507 0.3412 0.3412 0.2392 0.5486
0.5486 0.4318 0.4318 0.6856 0.6856 0.5928 0.5928 0.4381 0.6423 0.6076
0.5615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49535167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72079967
PAW double counting = 43371.05821976 -43102.33346917
entropy T*S EENTRO = -0.03044485
eigenvalues EBANDS = -4996.03563866
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46081984 eV
energy without entropy = -136.43037499 energy(sigma->0) = -136.44559742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.0510: real time 0.0528
SETDIJ: cpu time 0.1764: real time 0.1782
EDDIAG: cpu time 5.6833: real time 5.6859
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
RMM-DIIS: cpu time 25.0011: real time 25.0199
ORTHCH: cpu time 1.3371: real time 1.3380
CHARGE: cpu time 0.8968: real time 0.8974
MIXING: cpu time 0.0129: real time 0.0134
--------------------------------------------
LOOP: cpu time 33.1587: real time 33.1856
eigenvalue-minimisations : 16613
total energy-change (2. order) :-0.8631016E-04 (-0.8099873E-04)
number of electron 384.0000033 magnetization 3.5220406
augmentation part 79.8439304 magnetization 1.8517798
Broyden mixing:
rms(total) = 0.52179E-04 rms(broyden)= 0.52105E-04
rms(prec ) = 0.59039E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
3.4868 2.6723 2.6723 2.5779 2.5779 2.4649 2.2318 1.7864 1.1978 1.1978
0.4109 0.4109 1.1392 0.6630 0.6630 0.7877 0.7877 1.0581 0.9208 0.9208
0.1905 0.1905 0.0615 0.0125 0.0443 0.0443 0.3302 0.3302 0.1473 0.5641
0.5641 0.2420 0.4090 0.4090 0.7079 0.5481 0.5481 0.4392 0.6460 0.6460
0.5673 0.6037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49533929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72079853
PAW double counting = 43371.05821966 -43102.33347088
entropy T*S EENTRO = -0.03044485
eigenvalues EBANDS = -4996.03573439
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46090615 eV
energy without entropy = -136.43046130 energy(sigma->0) = -136.44568373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.0483: real time 0.0633
SETDIJ: cpu time 0.1788: real time 0.1789
EDDIAG: cpu time 5.7323: real time 5.7361
RMM-DIIS: cpu time 25.3494: real time 25.3793
ORTHCH: cpu time 1.3207: real time 1.3220
CHARGE: cpu time 0.9003: real time 0.9018
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 33.5434: real time 33.5948
eigenvalue-minimisations : 16684
total energy-change (2. order) :-0.8610671E-04 (-0.8087555E-04)
number of electron 384.0000033 magnetization 3.5220415
augmentation part 79.8439573 magnetization 1.8517840
Broyden mixing:
rms(total) = 0.47829E-04 rms(broyden)= 0.47749E-04
rms(prec ) = 0.53594E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
3.4834 2.7398 2.7398 2.3521 2.3521 2.4973 2.2274 1.4640 1.4640 1.1414
1.1414 0.4561 0.4561 1.1727 0.6507 0.6507 0.7809 0.7809 0.1841 0.1841
0.8940 0.8940 0.0983 0.1022 0.1022 0.5691 0.5691 0.3313 0.3313 0.0671
0.0970 0.1470 0.3761 0.3761 0.2986 0.7205 0.5475 0.5475 0.4642 0.6455
0.6455 0.5652 0.5960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49534143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72079850
PAW double counting = 43371.05877787 -43102.33399471
entropy T*S EENTRO = -0.03044485
eigenvalues EBANDS = -4996.03585271
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46099226 eV
energy without entropy = -136.43054741 energy(sigma->0) = -136.44576983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.0525: real time 0.0526
SETDIJ: cpu time 0.1784: real time 0.1786
EDDIAG: cpu time 5.6811: real time 5.6857
RMM-DIIS: cpu time 25.2949: real time 25.3246
ORTHCH: cpu time 1.3228: real time 1.3249
CHARGE: cpu time 0.8993: real time 0.9014
MIXING: cpu time 0.0137: real time 0.0137
--------------------------------------------
LOOP: cpu time 33.4426: real time 33.4816
eigenvalue-minimisations : 16621
total energy-change (2. order) :-0.8590241E-04 (-0.8074399E-04)
number of electron 384.0000033 magnetization 3.5220413
augmentation part 79.8439588 magnetization 1.8517830
Broyden mixing:
rms(total) = 0.52478E-04 rms(broyden)= 0.52405E-04
rms(prec ) = 0.58721E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8871
3.4832 2.7715 2.7715 2.4993 2.1442 2.1442 2.2277 1.5152 1.5152 1.1834
1.1834 1.1729 0.7195 0.7195 0.3829 0.3829 0.8064 0.8064 0.8942 0.8942
0.2555 0.2555 0.1033 0.1033 0.5708 0.5708 0.0990 0.0990 0.0417 0.3322
0.3322 0.1572 0.1572 0.3659 0.3659 0.3091 0.5490 0.5490 0.6972 0.4586
0.6425 0.6425 0.5617 0.5958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49527278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72079340
PAW double counting = 43371.06033318 -43102.33557755
entropy T*S EENTRO = -0.03044484
eigenvalues EBANDS = -4996.03597463
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46107816 eV
energy without entropy = -136.43063332 energy(sigma->0) = -136.44585574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1068: real time 0.2806
SETDIJ: cpu time 0.1790: real time 0.1790
EDDIAG: cpu time 5.6840: real time 5.6844
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
RMM-DIIS: cpu time 25.2806: real time 25.2845
ORTHCH: cpu time 1.3212: real time 1.3214
CHARGE: cpu time 0.9072: real time 0.9078
MIXING: cpu time 0.0149: real time 0.0149
--------------------------------------------
LOOP: cpu time 33.4937: real time 33.6727
eigenvalue-minimisations : 16532
total energy-change (2. order) :-0.8575620E-04 (-0.8064686E-04)
number of electron 384.0000033 magnetization 3.5220123
augmentation part 79.8439802 magnetization 1.8517512
Broyden mixing:
rms(total) = 0.47811E-04 rms(broyden)= 0.47730E-04
rms(prec ) = 0.53322E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8543
3.4753 2.6388 2.6388 2.4095 2.3105 1.7937 1.7937 1.9161 1.1139 1.1139
0.6987 0.6987 0.9262 0.2486 0.6541 0.6541 0.8102 0.8102 0.1629 0.3352
0.3352 0.1196 0.1196 0.1712 0.1712 0.0308 0.1205 0.1205 0.6185 0.6185
0.6430 0.6430 0.5364 0.5364 0.1904 0.3403 0.3403 0.5258 0.3930 0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49561293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72080847
PAW double counting = 43371.06008162 -43102.33514926
entropy T*S EENTRO = -0.03044485
eigenvalues EBANDS = -4996.03591204
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46116392 eV
energy without entropy = -136.43071907 energy(sigma->0) = -136.44594149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.0524: real time 0.0526
SETDIJ: cpu time 0.1825: real time 0.1825
EDDIAG: cpu time 5.6846: real time 5.6857
RMM-DIIS: cpu time 25.2130: real time 25.2309
ORTHCH: cpu time 1.3174: real time 1.3199
CHARGE: cpu time 0.9091: real time 0.9107
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 33.3716: real time 33.3949
eigenvalue-minimisations : 16663
total energy-change (2. order) :-0.8554011E-04 (-0.8053117E-04)
number of electron 384.0000033 magnetization 3.5220101
augmentation part 79.8439714 magnetization 1.8517420
Broyden mixing:
rms(total) = 0.52007E-04 rms(broyden)= 0.51933E-04
rms(prec ) = 0.58492E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
3.5544 2.7060 2.7060 2.4146 2.3118 2.0014 1.7757 1.7757 1.1854 1.1854
0.7029 0.7029 0.2261 0.9168 0.9168 0.6109 0.6109 0.1678 0.3503 0.3503
0.2013 0.2013 0.1028 0.1028 0.6778 0.6778 0.7412 0.6524 0.6524 0.5405
0.5405 0.0155 0.1246 0.1246 0.1094 0.1864 0.3730 0.3730 0.5465 0.3840
0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49634244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72084568
PAW double counting = 43371.05907469 -43102.33377785
entropy T*S EENTRO = -0.03044489
eigenvalues EBANDS = -4996.03566972
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46124946 eV
energy without entropy = -136.43080457 energy(sigma->0) = -136.44602701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.0578: real time 0.7576
SETDIJ: cpu time 0.1818: real time 0.1840
EDDIAG: cpu time 5.6938: real time 5.6967
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM-DIIS: cpu time 24.9472: real time 24.9707
ORTHCH: cpu time 1.3203: real time 1.3210
CHARGE: cpu time 0.9067: real time 0.9074
MIXING: cpu time 0.0131: real time 0.0131
--------------------------------------------
LOOP: cpu time 33.1207: real time 33.8505
eigenvalue-minimisations : 16562
total energy-change (2. order) :-0.8540021E-04 (-0.8044008E-04)
number of electron 384.0000033 magnetization 3.5220105
augmentation part 79.8439874 magnetization 1.8517548
Broyden mixing:
rms(total) = 0.48500E-04 rms(broyden)= 0.48421E-04
rms(prec ) = 0.54596E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
3.4718 2.6802 2.6802 2.3645 2.2924 2.2556 1.7788 1.7788 1.2337 1.2337
0.7413 0.7413 0.9200 0.9200 0.5962 0.5962 0.7793 0.4324 0.4324 0.6583
0.6583 0.5937 0.5937 0.5813 0.5813 0.1742 0.1742 0.5465 0.5006 0.3957
0.3957 0.2040 0.2040 0.2691 0.2691 0.0483 0.0483 0.0111 0.0994 0.1384
0.1384 0.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49639896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72084619
PAW double counting = 43371.05843492 -43102.33308613
entropy T*S EENTRO = -0.03044490
eigenvalues EBANDS = -4996.03575104
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46133486 eV
energy without entropy = -136.43088996 energy(sigma->0) = -136.44611241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.0520: real time 0.0532
SETDIJ: cpu time 0.1800: real time 0.1817
EDDIAG: cpu time 5.6634: real time 5.6670
RMM-DIIS: cpu time 24.6870: real time 24.7088
ORTHCH: cpu time 1.3160: real time 1.3172
CHARGE: cpu time 0.9041: real time 0.9051
MIXING: cpu time 0.0138: real time 0.0138
--------------------------------------------
LOOP: cpu time 32.8162: real time 32.8467
eigenvalue-minimisations : 16399
total energy-change (2. order) :-0.8512929E-04 (-0.8023612E-04)
number of electron 384.0000033 magnetization 3.5220152
augmentation part 79.8440024 magnetization 1.8517489
Broyden mixing:
rms(total) = 0.53180E-04 rms(broyden)= 0.53107E-04
rms(prec ) = 0.60123E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
3.5588 2.6684 2.6684 2.3529 2.3529 2.2958 1.6601 1.6601 1.2644 1.2644
0.7115 0.7115 0.9584 0.9584 0.6034 0.6034 0.2716 0.2716 0.7845 0.4384
0.4384 0.1016 0.1016 0.6652 0.6652 0.5979 0.5979 0.5454 0.5454 0.1862
0.1862 0.5441 0.4933 0.4048 0.3613 0.3613 0.1321 0.1321 0.0190 0.0707
0.1406 0.1406 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49640089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72084664
PAW double counting = 43371.05833148 -43102.33299801
entropy T*S EENTRO = -0.03044490
eigenvalues EBANDS = -4996.03581938
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46141999 eV
energy without entropy = -136.43097509 energy(sigma->0) = -136.44619754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1039: real time 0.8309
SETDIJ: cpu time 0.1825: real time 0.1826
EDDIAG: cpu time 5.6619: real time 5.6670
RMM-DIIS: cpu time 24.9906: real time 25.0126
ORTHCH: cpu time 1.3206: real time 1.3220
--------------------------------------------
LOOP: cpu time 32.2637: real time 33.0195
eigenvalue-minimisations : 16513
total energy-change (2. order) :-0.8502704E-04 (-0.8020881E-04)
number of electron 384.0000033 magnetization 3.5220152
augmentation part 79.8440024 magnetization 1.8517489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49697121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72088097
PAW double counting = 43371.06322001 -43102.33744387
entropy T*S EENTRO = -0.03044486
eigenvalues EBANDS = -4996.03581112
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46150501 eV
energy without entropy = -136.43106015 energy(sigma->0) = -136.44628258
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215
(the norm of the test charge is 1.0000)
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46 -70.5881 47 -70.5881 48 -70.5881
E-fermi : 5.7824 XC(G=0): -10.6559 alpha+bet :-12.3903
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.8788: real time 0.8846
FORLOC: cpu time 0.0092: real time 0.0092
FORNL : cpu time 21.8526: real time 21.8891
STRESS: cpu time 33.5512: real time 33.6193
FORCOR: cpu time 0.0555: real time 0.0573
FORHAR: cpu time 0.0141: real time 0.0141
MIXING: cpu time 0.0132: real time 0.0132
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -10.60882
E6 (eV) : -6.3963
E8 (eV) : -4.2125
% E8 : 39.71
FORVDW: cpu time 0.6954: real time 0.7076
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1426.97111 1426.97111 1426.97111
Ewald -9858.27415 -9858.27415 -6691.74908 0.00000 -0.00000 0.00000
Hartree 3172.06666 3172.06666 5212.35091 -0.00000 -0.00000 -0.00000
E(xc) -1969.20900 -1969.20900 -1969.01779 0.00000 -0.00000 -0.00000
Local 181.46459 181.46459 -4935.18026 -0.00000 0.00000 -0.00000
n-local -1253.07168 -1251.64526 -1252.97234 0.40983 0.10098 0.17605
augment 1253.02579 1253.02579 1224.23558 0.00000 -0.00000 -0.00000
Kinetic 7051.12121 7045.89437 6982.95306 -0.48544 -0.00887 -0.05242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -11.63649 -11.63649 -11.39635 -0.00000 -0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.44217 -9.44217 -13.80516 0.00000 0.00000 0.00000
in kB -27.20120 -27.20120 -39.77021 0.00000 0.00000 0.00000
external pressure = -31.39 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 556.15
direct lattice vectors reciprocal lattice vectors
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length of vectors
7.622857940 7.622857940 9.571029410 0.131184394 0.131184394 0.104481969
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.735E-13 0.656E-12 0.101E+03 0.693E-13 -.195E-16 -.109E+03 -.352E-18 -.183E-18 0.742E+01 0.106E-12 0.599E-13 -.129E-03
0.301E-12 -.567E-12 -.101E+03 0.128E-12 0.249E-13 0.109E+03 0.119E-18 -.230E-18 -.742E+01 -.327E-12 0.105E-12 0.129E-03
0.466E-12 -.370E-11 -.101E+03 -.337E-13 -.674E-13 0.109E+03 0.678E-19 0.237E-19 -.742E+01 -.109E-12 -.212E-13 0.129E-03
0.489E-12 -.131E-11 0.101E+03 -.329E-13 0.000E+00 -.109E+03 -.745E-19 -.915E-19 0.742E+01 0.128E-12 -.513E-13 -.129E-03
0.226E-12 0.236E-11 0.101E+03 0.702E-13 -.888E-15 -.109E+03 -.949E-19 0.271E-19 0.742E+01 0.921E-13 0.107E-12 -.129E-03
0.351E-12 0.412E-11 -.101E+03 0.924E-13 -.249E-13 0.109E+03 -.142E-18 -.813E-19 -.742E+01 -.266E-12 0.132E-12 0.129E-03
0.346E-12 0.221E-11 -.101E+03 -.639E-13 -.782E-13 0.109E+03 0.169E-18 0.339E-20 -.742E+01 -.718E-13 -.622E-13 0.129E-03
0.391E-12 -.251E-11 0.101E+03 -.284E-13 0.497E-13 -.109E+03 0.136E-19 -.373E-19 0.742E+01 0.195E-12 -.106E-12 -.129E-03
0.212E-12 -.704E-11 0.101E+03 0.355E-13 0.702E-14 -.109E+03 -.146E-18 -.813E-19 0.742E+01 0.113E-12 0.437E-13 -.129E-03
-----------------------------------------------------------------------------------------------
0.156E-10 0.160E-10 0.463E-10 -.460E-13 -.121E-14 -.568E-13 -.420E-18 -.412E-18 0.124E-13 0.182E-11 0.388E-11 0.394E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.90571 1.90571 4.78551 -0.000000 0.000000 -0.000000
1.90571 0.00000 7.17827 0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000
0.00000 1.90571 2.39276 0.000000 -0.000000 -0.000000
5.71714 1.90571 4.78551 0.000000 -0.000000 -0.000000
5.71714 0.00000 7.17827 0.000000 0.000000 -0.000000
3.81143 0.00000 0.00000 -0.000000 0.000000 -0.000000
3.81143 1.90571 2.39276 -0.000000 0.000000 -0.000000
1.90571 5.71714 4.78551 -0.000000 -0.000000 -0.000000
1.90571 3.81143 7.17827 0.000000 0.000000 -0.000000
0.00000 3.81143 0.00000 -0.000000 -0.000000 -0.000000
0.00000 5.71714 2.39276 0.000000 0.000000 -0.000000
5.71714 5.71714 4.78551 -0.000000 0.000000 -0.000000
5.71714 3.81143 7.17827 0.000000 -0.000000 -0.000000
3.81143 3.81143 0.00000 -0.000000 -0.000000 -0.000000
3.81143 5.71714 2.39276 0.000000 -0.000000 -0.000000
0.00000 1.90571 4.38790 0.000000 0.000000 -0.076415
1.90571 1.90571 6.78065 0.000000 0.000000 -0.076415
1.90571 0.00000 5.18313 0.000000 0.000000 0.076415
0.00000 0.00000 7.57589 0.000000 -0.000000 0.076415
1.90571 0.00000 9.17341 -0.000000 0.000000 -0.076415
0.00000 0.00000 1.99514 0.000000 0.000000 -0.076415
0.00000 1.90571 0.39762 -0.000000 0.000000 0.076415
1.90571 1.90571 2.79038 0.000000 0.000000 0.076415
3.81143 1.90571 4.38790 0.000000 0.000000 -0.076415
5.71714 1.90571 6.78065 -0.000000 0.000000 -0.076415
5.71714 0.00000 5.18313 -0.000000 0.000000 0.076415
3.81143 0.00000 7.57589 -0.000000 0.000000 0.076415
5.71714 0.00000 9.17341 0.000000 0.000000 -0.076415
3.81143 0.00000 1.99514 0.000000 0.000000 -0.076415
3.81143 1.90571 0.39762 -0.000000 -0.000000 0.076415
5.71714 1.90571 2.79038 0.000000 -0.000000 0.076415
0.00000 5.71714 4.38790 0.000000 -0.000000 -0.076415
1.90571 5.71714 6.78065 0.000000 0.000000 -0.076415
1.90571 3.81143 5.18313 0.000000 0.000000 0.076415
0.00000 3.81143 7.57589 0.000000 -0.000000 0.076415
1.90571 3.81143 9.17341 0.000000 0.000000 -0.076415
0.00000 3.81143 1.99514 0.000000 -0.000000 -0.076415
0.00000 5.71714 0.39762 -0.000000 0.000000 0.076415
1.90571 5.71714 2.79038 -0.000000 -0.000000 0.076415
3.81143 5.71714 4.38790 -0.000000 -0.000000 -0.076415
5.71714 5.71714 6.78065 0.000000 0.000000 -0.076415
5.71714 3.81143 5.18313 -0.000000 -0.000000 0.076415
3.81143 3.81143 7.57589 -0.000000 0.000000 0.076415
5.71714 3.81143 9.17341 0.000000 -0.000000 -0.076415
3.81143 3.81143 1.99514 -0.000000 -0.000000 -0.076415
3.81143 5.71714 0.39762 -0.000000 0.000000 0.076415
5.71714 5.71714 2.79038 0.000000 0.000000 0.076415
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -147.0703249732 eV
energy without entropy= -147.0398801126 energy(sigma->0) = -147.05510254
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4940: real time 0.4945
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 2620.8556: real time 2625.8009
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 36.7 %
volume of typ 2: 9.4 %
total charge
# of ion s p d tot
------------------------------------------
1 1.943 6.569 2.456 10.968
2 2.007 6.569 2.456 11.032
3 2.252 6.569 2.456 11.278
4 1.963 6.569 2.456 10.989
5 1.973 6.569 2.456 10.998
6 1.900 6.569 2.456 10.925
7 1.953 6.569 2.456 10.978
8 1.957 6.569 2.456 10.982
9 1.983 6.569 2.456 11.008
10 2.005 6.569 2.456 11.030
11 1.878 6.569 2.456 10.903
12 1.903 6.569 2.456 10.928
13 1.928 6.569 2.456 10.953
14 2.005 6.569 2.456 11.030
15 1.961 6.569 2.456 10.986
16 1.893 6.569 2.456 10.919
17 1.263 2.851 0.004 4.118
18 1.262 2.850 0.004 4.116
19 1.262 2.850 0.004 4.116
20 1.263 2.851 0.004 4.118
21 1.263 2.851 0.004 4.118
22 1.262 2.850 0.004 4.116
23 1.262 2.850 0.004 4.116
24 1.263 2.851 0.004 4.118
25 1.263 2.851 0.004 4.118
26 1.262 2.850 0.004 4.116
27 1.262 2.850 0.004 4.116
28 1.263 2.851 0.004 4.118
29 1.263 2.851 0.004 4.118
30 1.262 2.850 0.004 4.116
31 1.262 2.850 0.004 4.116
32 1.263 2.851 0.004 4.118
33 1.263 2.851 0.004 4.118
34 1.262 2.850 0.004 4.116
35 1.262 2.850 0.004 4.116
36 1.263 2.851 0.004 4.118
37 1.263 2.851 0.004 4.118
38 1.262 2.850 0.004 4.116
39 1.262 2.850 0.004 4.116
40 1.263 2.851 0.004 4.118
41 1.263 2.851 0.004 4.118
42 1.262 2.850 0.004 4.116
43 1.262 2.850 0.004 4.116
44 1.263 2.851 0.004 4.118
45 1.263 2.851 0.004 4.118
46 1.262 2.850 0.004 4.116
47 1.262 2.850 0.004 4.116
48 1.263 2.851 0.004 4.118
--------------------------------------------------
tot 71.90 196.34 39.42 307.65
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.030 0.003 0.238 0.271
2 0.045 0.003 0.238 0.286
3 0.006 0.003 0.238 0.246
4 -0.076 0.003 0.238 0.165
5 0.010 0.003 0.238 0.251
6 -0.020 0.003 0.238 0.221
7 0.016 0.003 0.238 0.257
8 0.013 0.003 0.238 0.253
9 0.020 0.003 0.238 0.261
10 -0.039 0.003 0.238 0.202
11 -0.005 0.003 0.238 0.236
12 0.002 0.003 0.238 0.243
13 0.012 0.003 0.238 0.253
14 -0.054 0.003 0.238 0.187
15 -0.010 0.003 0.238 0.231
16 -0.017 0.003 0.238 0.223
17 -0.000 -0.013 0.000 -0.013
18 -0.000 -0.013 0.000 -0.013
19 -0.000 -0.013 0.000 -0.013
20 -0.000 -0.013 0.000 -0.013
21 -0.000 -0.013 0.000 -0.013
22 -0.000 -0.013 0.000 -0.013
23 -0.000 -0.013 0.000 -0.013
24 -0.000 -0.013 0.000 -0.013
25 -0.000 -0.013 0.000 -0.013
26 -0.000 -0.013 0.000 -0.013
27 -0.000 -0.013 0.000 -0.013
28 -0.000 -0.013 0.000 -0.013
29 -0.000 -0.013 0.000 -0.013
30 -0.000 -0.013 0.000 -0.013
31 -0.000 -0.013 0.000 -0.013
32 -0.000 -0.013 0.000 -0.013
33 -0.000 -0.013 0.000 -0.013
34 -0.000 -0.013 0.000 -0.013
35 -0.000 -0.013 0.000 -0.013
36 -0.000 -0.013 0.000 -0.013
37 -0.000 -0.013 0.000 -0.013
38 -0.000 -0.013 0.000 -0.013
39 -0.000 -0.013 0.000 -0.013
40 -0.000 -0.013 0.000 -0.013
41 -0.000 -0.013 0.000 -0.013
42 -0.000 -0.013 0.000 -0.013
43 -0.000 -0.013 0.000 -0.013
44 -0.000 -0.013 0.000 -0.013
45 -0.000 -0.013 0.000 -0.013
46 -0.000 -0.013 0.000 -0.013
47 -0.000 -0.013 0.000 -0.013
48 -0.000 -0.013 0.000 -0.013
--------------------------------------------------
tot -0.08 -0.37 3.82 3.37
total amount of memory used by VASP MPI-rank0 105842. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 16237. kBytes
fftplans : 3829. kBytes
grid : 3477. kBytes
one-center: 248. kBytes
wavefun : 52051. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2652.796
User time (sec): 2625.033
System time (sec): 27.763
Elapsed time (sec): 2658.282
Maximum memory used (kb): 215776.
Average memory used (kb): 0.
Minor page faults: 161878
Major page faults: 0
Voluntary context switches: 6360