./Stage_1/OUTCAR.out output for 264: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
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 2024.09.13 11:30:04
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
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 = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_d 06Sep2000
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= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
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= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0137 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0468 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0573 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
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 0.250-
2 0.750 0.750 0.750-
3 0.000 0.000 0.000- 5 2.53 6 2.53 7 2.53 8 2.53 9 2.53 10 2.53
4 0.500 0.500 0.500- 5 2.66 6 2.66 7 2.66 8 2.66 9 2.66 10 2.66
5 0.756 0.244 0.244- 3 2.53 4 2.66
6 0.244 0.756 0.756- 3 2.53 4 2.66
7 0.244 0.244 0.756- 3 2.53 4 2.66
8 0.756 0.756 0.244- 3 2.53 4 2.66
9 0.244 0.756 0.244- 3 2.53 4 2.66
10 0.756 0.244 0.756- 3 2.53 4 2.66
LATTYP: Found a face centered cubic cell.
ALAT = 10.3890257600
Lattice vectors:
A1 = ( 0.0000000000, 5.1945128800, 5.1945128800)
A2 = ( 5.1945128800, 0.0000000000, 5.1945128800)
A3 = ( 5.1945128800, 5.1945128800, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The magnetic configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 '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 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
4 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
5 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
6 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
7 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
8 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
9 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
10 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
11 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
12 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
13 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
14 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
15 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
16 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
17 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
18 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
19 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
20 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
21 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
25 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
26 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
27 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
28 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
29 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
32 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
33 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
34 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
35 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
38 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
41 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
42 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
43 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
44 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
45 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
46 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 8.000000
0.333333 0.333333 0.000000 6.000000
-0.333333 0.333333 0.000000 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.032085 0.032085 0.032085 8.000000
0.000000 0.000000 0.064170 6.000000
0.064170 -0.064170 0.000000 12.000000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The number of bands has been changed from the values supplied |
| in the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 75 now NBANDS = 128 |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 5014
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.79, 6.79, 6.79 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.58, 13.58, 13.58 a.u.
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 262.5 eV 19.29 Ry 4.39 a.u. 9.70 9.70 9.70*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 300; NELMIN= 2; NELMDL= -5 # 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 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= -0.123E-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 = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 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 = 0.20E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.03 189.17
Fermi-wavevector in a.u.,A,eV,Ry = 1.095502 2.070198 16.328681 1.200124
Thomas-Fermi vector in A = 2.231827
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
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 86
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 280.33
direct lattice vectors reciprocal lattice vectors
0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416
5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416
5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416
length of vectors
7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
-0.03208514 0.03208514 0.03208514 0.296
0.00000000 0.00000000 0.06417028 0.222
0.06417028 -0.06417028 0.00000000 0.444
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.296
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.444
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75609826 0.24390174 0.24390174
0.24390174 0.75609826 0.75609826
0.24390174 0.24390174 0.75609826
0.75609826 0.75609826 0.24390174
0.24390174 0.75609826 0.24390174
0.75609826 0.24390174 0.75609826
position of ions in cartesian coordinates (Angst):
2.59725644 2.59725644 2.59725644
7.79176932 7.79176932 7.79176932
0.00000000 0.00000000 0.00000000
5.19451288 5.19451288 5.19451288
2.53390146 5.19451288 5.19451288
7.85512430 5.19451288 5.19451288
5.19451288 5.19451288 2.53390146
5.19451288 5.19451288 7.85512430
5.19451288 2.53390146 5.19451288
5.19451288 7.85512430 5.19451288
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2733
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2695
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2690
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2708
maximum and minimum number of plane-waves per node : 2733 2690
maximum number of plane-waves: 2733
maximum index in each direction:
IXMAX= 10 IYMAX= 9 IZMAX= 9
IXMIN= -10 IYMIN= -10 IZMIN= -9
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 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 40 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 42101. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 6780. kBytes
fftplans : 255. kBytes
grid : 2544. kBytes
one-center: 311. kBytes
wavefun : 2211. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 19 NGZ = 19
(NGX = 60 NGY = 60 NGZ = 60)
gives a total of 6859 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 84.0000000 magnetization 0.0010000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 283 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.271
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0012: real time 0.0012
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0150: real time 0.0156
CMBJ = 1.0000
SETDIJ: cpu time 0.7105: real time 0.7135
TRIAL : cpu time 1.0893: real time 1.0958
CORREC: cpu time 0.0003: real time 0.0003
--------------------------------------------
LOOP: cpu time 1.8180: real time 1.8290
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.2361984E+05 (-0.2862698E+04)
number of electron 84.0000000 magnetization 0.0010000
augmentation part 84.0000000 magnetization 0.0010000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 4158.30937720 18423.52651255
entropy T*S EENTRO = -0.00877452
eigenvalues EBANDS = 886.71250896
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23619.83911158 eV
energy without entropy = 23619.84788610 energy(sigma->0) = 23619.84203642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 1.2423: real time 1.2497
CORREC: cpu time 0.0003: real time 0.0003
--------------------------------------------
LOOP: cpu time 1.2435: real time 1.2509
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.2104718E+03 (-0.1991643E+03)
number of electron 84.0000000 magnetization 0.0010000
augmentation part 84.0000000 magnetization 0.0010000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 4158.30937720 18423.52651255
entropy T*S EENTRO = -0.03710103
eigenvalues EBANDS = 676.26906329
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23409.36733940 eV
energy without entropy = 23409.40444043 energy(sigma->0) = 23409.37970641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 1.2580: real time 1.2657
CORREC: cpu time 0.0003: real time 0.0003
--------------------------------------------
LOOP: cpu time 1.2585: real time 1.2662
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.2629534E+02 (-0.2573800E+02)
number of electron 84.0000000 magnetization 0.0010000
augmentation part 84.0000000 magnetization 0.0010000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 4158.30937720 18423.52651255
entropy T*S EENTRO = -0.05373307
eigenvalues EBANDS = 649.99035575
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23383.07199981 eV
energy without entropy = 23383.12573289 energy(sigma->0) = 23383.08991084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 1.6879: real time 1.6984
CORREC: cpu time 0.0003: real time 0.0003
--------------------------------------------
LOOP: cpu time 1.6883: real time 1.6989
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3614872E+01 (-0.3603892E+01)
number of electron 84.0000000 magnetization 0.0010000
augmentation part 84.0000000 magnetization 0.0010000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 4158.30937720 18423.52651255
entropy T*S EENTRO = -0.05268298
eigenvalues EBANDS = 646.37443359
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23379.45712775 eV
energy without entropy = 23379.50981073 energy(sigma->0) = 23379.47468874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 1.5338: real time 1.5432
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0779: real time 0.0783
--------------------------------------------
LOOP: cpu time 1.6121: real time 1.6220
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.4108612E-01 (-0.4099666E-01)
number of electron 83.9999922 magnetization -0.0005277
augmentation part 11.5575801 magnetization 0.0004826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 4158.30937720 18423.52651255
entropy T*S EENTRO = -0.05308377
eigenvalues EBANDS = 646.33374826
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23379.41604163 eV
energy without entropy = 23379.46912540 energy(sigma->0) = 23379.43373622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0108: real time 0.0109
CMBJ = 2.0000
SETDIJ: cpu time 0.7215: real time 0.7244
TRIAL : cpu time 0.1581: real time 0.1602
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0741: real time 0.0745
--------------------------------------------
LOOP: cpu time 0.9651: real time 0.9704
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6555120E+03 (-0.4238382E+03)
number of electron 83.9999941 magnetization 0.0047868
augmentation part 9.1068384 magnetization 0.0024282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1175.85046515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 476.72586052
PAW double counting = 66882.62278535 -44065.05130337
entropy T*S EENTRO = -0.02171404
eigenvalues EBANDS = 129.90466471
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 24034.92803459 eV
energy without entropy = 24034.94974863 energy(sigma->0) = 24034.93527260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0097: real time 0.0097
CMBJ = 1.0000
SETDIJ: cpu time 0.7222: real time 0.7250
TRIAL : cpu time 0.1540: real time 0.1557
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0745: real time 0.0751
--------------------------------------------
LOOP: cpu time 0.9609: real time 0.9661
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4049419E+03 (-0.4817894E+03)
number of electron 83.9999968 magnetization -0.0020037
augmentation part 5.3232925 magnetization 0.0035205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1210.52383121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 810.13314758
PAW double counting = 64946.45663276 -42222.47058123
entropy T*S EENTRO = 0.02641338
eigenvalues EBANDS = -480.21706607
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23629.98616410 eV
energy without entropy = 23629.95975072 energy(sigma->0) = 23629.97735964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0100: real time 0.0100
CMBJ = 1.0000
SETDIJ: cpu time 0.7220: real time 0.7247
TRIAL : cpu time 0.1519: real time 0.1537
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0740: real time 0.0744
--------------------------------------------
LOOP: cpu time 0.9584: real time 0.9632
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1949968E+03 (-0.1118116E+03)
number of electron 83.9999979 magnetization -0.0081076
augmentation part 3.4146233 magnetization -0.0002238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1400.36626650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1031.13072553
PAW double counting = 21231.44958128 1420.52465707
entropy T*S EENTRO = 0.00563467
eigenvalues EBANDS = -634.40528880
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23434.98939827 eV
energy without entropy = 23434.98376360 energy(sigma->0) = 23434.98752005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0102
CMBJ = 1.0971
SETDIJ: cpu time 0.7219: real time 0.7247
TRIAL : cpu time 0.1511: real time 0.1524
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0738: real time 0.0745
--------------------------------------------
LOOP: cpu time 0.9574: real time 0.9623
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4740676E+02 (-0.3425484E+02)
number of electron 83.9999980 magnetization -0.0063095
augmentation part 3.1775682 magnetization -0.0010002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1611.25047330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1180.07554443
PAW double counting = 7038.21244167 15568.97267657
entropy T*S EENTRO = 0.00539982
eigenvalues EBANDS = -480.24924355
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23482.39615680 eV
energy without entropy = 23482.39075697 energy(sigma->0) = 23482.39435685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0099: real time 0.0099
CMBJ = 1.1883
SETDIJ: cpu time 0.7216: real time 0.7242
TRIAL : cpu time 0.1500: real time 0.1517
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0731: real time 0.0735
--------------------------------------------
LOOP: cpu time 0.9551: real time 0.9599
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1321673E+02 (-0.1766596E+02)
number of electron 83.9999981 magnetization -0.0052286
augmentation part 3.4137311 magnetization -0.0007436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1686.60239259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1211.05021422
PAW double counting = 5786.48793919 16814.12321658
entropy T*S EENTRO = 0.00468124
eigenvalues EBANDS = -416.08106299
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23495.61289053 eV
energy without entropy = 23495.60820928 energy(sigma->0) = 23495.61133011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0100: real time 0.0101
CMBJ = 1.2496
SETDIJ: cpu time 0.7216: real time 0.7244
TRIAL : cpu time 0.1516: real time 0.1533
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0751: real time 0.0755
--------------------------------------------
LOOP: cpu time 0.9588: real time 0.9637
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1745384E+02 (-0.4292266E+01)
number of electron 83.9999983 magnetization -0.0041800
augmentation part 3.5290374 magnetization -0.0005972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1671.34981814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1184.25536966
PAW double counting = 6373.05958702 16234.86718506
entropy T*S EENTRO = 0.00424997
eigenvalues EBANDS = -429.30752764
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23478.15905351 eV
energy without entropy = 23478.15480354 energy(sigma->0) = 23478.15763685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0102: real time 0.0102
CMBJ = 1.2865
SETDIJ: cpu time 0.7230: real time 0.7258
TRIAL : cpu time 0.1534: real time 0.1548
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0780: real time 0.0787
--------------------------------------------
LOOP: cpu time 0.9650: real time 0.9700
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1089111E+02 (-0.1977583E+01)
number of electron 83.9999985 magnetization -0.0032304
augmentation part 3.5053487 magnetization -0.0008030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1652.61027111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.95724336
PAW double counting = 7444.10744219 15166.21664283
entropy T*S EENTRO = 0.00421071
eigenvalues EBANDS = -441.03694326
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23467.26794028 eV
energy without entropy = 23467.26372957 energy(sigma->0) = 23467.26653671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0106: real time 0.0106
CMBJ = 1.3098
SETDIJ: cpu time 0.7218: real time 0.7244
TRIAL : cpu time 0.1521: real time 0.1538
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0742: real time 0.0746
--------------------------------------------
LOOP: cpu time 0.9592: real time 0.9640
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7889905E-02 (-0.1411873E+01)
number of electron 83.9999985 magnetization -0.0024882
augmentation part 3.4525873 magnetization -0.0009804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1655.82752348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1162.11937430
PAW double counting = 8320.94214752 14286.69032293
entropy T*S EENTRO = 0.00431614
eigenvalues EBANDS = -433.28227810
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23467.27583018 eV
energy without entropy = 23467.27151405 energy(sigma->0) = 23467.27439147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0103: real time 0.0104
CMBJ = 1.3254
SETDIJ: cpu time 0.7216: real time 0.7245
TRIAL : cpu time 0.1506: real time 0.1523
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0738: real time 0.0742
--------------------------------------------
LOOP: cpu time 0.9568: real time 0.9618
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5509724E+01 (-0.4981505E+00)
number of electron 83.9999985 magnetization -0.0019298
augmentation part 3.4240426 magnetization -0.0009251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1669.70015315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1167.73690752
PAW double counting = 8806.98156702 13797.34518619
entropy T*S EENTRO = 0.00439758
eigenvalues EBANDS = -416.21184575
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23472.78555427 eV
energy without entropy = 23472.78115669 energy(sigma->0) = 23472.78408841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0102: real time 0.0103
CMBJ = 1.3341
SETDIJ: cpu time 0.7213: real time 0.7242
TRIAL : cpu time 0.1494: real time 0.1509
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0734: real time 0.0740
--------------------------------------------
LOOP: cpu time 0.9548: real time 0.9599
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5260035E+01 (-0.1278714E+00)
number of electron 83.9999986 magnetization -0.0015037
augmentation part 3.4245546 magnetization -0.0007185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1681.53400209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.57696462
PAW double counting = 9059.27559169 13543.26788287
entropy T*S EENTRO = 0.00441242
eigenvalues EBANDS = -402.17482175
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23478.04558922 eV
energy without entropy = 23478.04117680 energy(sigma->0) = 23478.04411841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0101
CMBJ = 1.3381
SETDIJ: cpu time 0.7217: real time 0.7244
TRIAL : cpu time 0.1500: real time 0.1516
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0735: real time 0.0738
--------------------------------------------
LOOP: cpu time 0.9557: real time 0.9605
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2599000E+01 (-0.6013099E-01)
number of electron 83.9999986 magnetization -0.0011751
augmentation part 3.4392783 magnetization -0.0005274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1687.25531243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1174.28587919
PAW double counting = 9226.46299606 13375.85689739
entropy T*S EENTRO = 0.00440078
eigenvalues EBANDS = -395.33985970
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23480.64458922 eV
energy without entropy = 23480.64018844 energy(sigma->0) = 23480.64312229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0100: real time 0.0101
CMBJ = 1.3397
SETDIJ: cpu time 0.7218: real time 0.7247
TRIAL : cpu time 0.1540: real time 0.1557
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0743: real time 0.0746
--------------------------------------------
LOOP: cpu time 0.9606: real time 0.9655
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5214282E+00 (-0.3080009E-01)
number of electron 83.9999985 magnetization -0.0009216
augmentation part 3.4534416 magnetization -0.0004152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1688.49638204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1173.84703783
PAW double counting = 9351.76832877 13251.07587223
entropy T*S EENTRO = 0.00439728
eigenvalues EBANDS = -393.66281646
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.16601741 eV
energy without entropy = 23481.16162013 energy(sigma->0) = 23481.16455165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0099: real time 0.0100
CMBJ = 1.3405
SETDIJ: cpu time 0.7227: real time 0.7253
TRIAL : cpu time 0.1533: real time 0.1550
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0736: real time 0.0744
--------------------------------------------
LOOP: cpu time 0.9600: real time 0.9651
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2402360E+00 (-0.1056818E-01)
number of electron 83.9999985 magnetization -0.0007261
augmentation part 3.4609174 magnetization -0.0003530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1688.03663634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.86122090
PAW double counting = 9431.35257708 13172.03485613
entropy T*S EENTRO = 0.00440799
eigenvalues EBANDS = -393.92020991
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23480.92578144 eV
energy without entropy = 23480.92137345 energy(sigma->0) = 23480.92431211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0103: real time 0.0103
CMBJ = 1.3413
SETDIJ: cpu time 0.7215: real time 0.7242
TRIAL : cpu time 0.1573: real time 0.1590
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0741: real time 0.0744
--------------------------------------------
LOOP: cpu time 0.9636: real time 0.9684
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2004633E+00 (-0.3955839E-02)
number of electron 83.9999985 magnetization -0.0005749
augmentation part 3.4630040 magnetization -0.0003056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1687.58047070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.20514736
PAW double counting = 9467.23998648 13136.41854266
entropy T*S EENTRO = 0.00442547
eigenvalues EBANDS = -394.19187193
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23480.72531816 eV
energy without entropy = 23480.72089269 energy(sigma->0) = 23480.72384300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.0103: real time 0.0104
CMBJ = 1.3423
SETDIJ: cpu time 0.7213: real time 0.7242
TRIAL : cpu time 0.1483: real time 0.1497
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0736: real time 0.0742
--------------------------------------------
LOOP: cpu time 0.9540: real time 0.9589
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5066451E-01 (-0.2485617E-02)
number of electron 83.9999985 magnetization -0.0004575
augmentation part 3.4632141 magnetization -0.0002592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1687.62330850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1171.99586486
PAW double counting = 9476.45154754 13127.25769979
entropy T*S EENTRO = 0.00444302
eigenvalues EBANDS = -393.93982279
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23480.77598266 eV
energy without entropy = 23480.77153964 energy(sigma->0) = 23480.77450166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.0100: real time 0.0101
CMBJ = 1.3433
SETDIJ: cpu time 0.7214: real time 0.7240
TRIAL : cpu time 0.1504: real time 0.1523
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0737: real time 0.0740
--------------------------------------------
LOOP: cpu time 0.9560: real time 0.9609
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2155395E+00 (-0.1401720E-02)
number of electron 83.9999985 magnetization -0.0003660
augmentation part 3.4637482 magnetization -0.0002139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1688.02198407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.02949369
PAW double counting = 9478.13924629 13125.54803283
entropy T*S EENTRO = 0.00445826
eigenvalues EBANDS = -393.33728586
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23480.99152221 eV
energy without entropy = 23480.98706395 energy(sigma->0) = 23480.99003612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.0096: real time 0.0097
CMBJ = 1.3441
SETDIJ: cpu time 0.7205: real time 0.7237
TRIAL : cpu time 0.1493: real time 0.1511
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0736: real time 0.0739
--------------------------------------------
LOOP: cpu time 0.9536: real time 0.9588
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2431185E+00 (-0.6520022E-03)
number of electron 83.9999985 magnetization -0.0002944
augmentation part 3.4649583 magnetization -0.0001738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1688.50095611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.11059044
PAW double counting = 9483.07940726 13120.60354710
entropy T*S EENTRO = 0.00447091
eigenvalues EBANDS = -392.69198253
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.23464071 eV
energy without entropy = 23481.23016980 energy(sigma->0) = 23481.23315041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.0097: real time 0.0097
CMBJ = 1.3447
SETDIJ: cpu time 0.7210: real time 0.7238
TRIAL : cpu time 0.1505: real time 0.1521
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0733: real time 0.0739
--------------------------------------------
LOOP: cpu time 0.9549: real time 0.9601
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1877001E+00 (-0.3279895E-03)
number of electron 83.9999985 magnetization -0.0002378
augmentation part 3.4662944 magnetization -0.0001414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1688.88062564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.15349785
PAW double counting = 9493.37840906 13110.33149927
entropy T*S EENTRO = 0.00448090
eigenvalues EBANDS = -392.19448698
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.42234076 eV
energy without entropy = 23481.41785987 energy(sigma->0) = 23481.42084713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.0100: real time 0.0100
CMBJ = 1.3450
SETDIJ: cpu time 0.7209: real time 0.7236
TRIAL : cpu time 0.1486: real time 0.1506
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0739: real time 0.0743
--------------------------------------------
LOOP: cpu time 0.9539: real time 0.9589
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1123835E+00 (-0.1788780E-03)
number of electron 83.9999985 magnetization -0.0001929
augmentation part 3.4673438 magnetization -0.0001158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.10802845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.15290727
PAW double counting = 9506.52162762 13097.22404417
entropy T*S EENTRO = 0.00448817
eigenvalues EBANDS = -391.88988358
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.53472423 eV
energy without entropy = 23481.53023606 energy(sigma->0) = 23481.53322817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.0105: real time 0.0105
CMBJ = 1.3452
SETDIJ: cpu time 0.7212: real time 0.7239
TRIAL : cpu time 0.1489: real time 0.1503
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0738: real time 0.0744
--------------------------------------------
LOOP: cpu time 0.9548: real time 0.9596
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5820552E-01 (-0.9120252E-04)
number of electron 83.9999985 magnetization -0.0001570
augmentation part 3.4680596 magnetization -0.0000953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.22187592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.13202083
PAW double counting = 9519.10811397 13084.66555400
entropy T*S EENTRO = 0.00449300
eigenvalues EBANDS = -391.72494760
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.59292975 eV
energy without entropy = 23481.58843674 energy(sigma->0) = 23481.59143208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.0100: real time 0.0100
CMBJ = 1.3454
SETDIJ: cpu time 0.7219: real time 0.7244
TRIAL : cpu time 0.1507: real time 0.1525
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0750: real time 0.0754
--------------------------------------------
LOOP: cpu time 0.9580: real time 0.9629
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3429345E-01 (-0.4611937E-04)
number of electron 83.9999985 magnetization -0.0001281
augmentation part 3.4685522 magnetization -0.0000787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.28627836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.11027280
PAW double counting = 9529.00714726 13074.78455302
entropy T*S EENTRO = 0.00449608
eigenvalues EBANDS = -391.62254082
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.62722320 eV
energy without entropy = 23481.62272712 energy(sigma->0) = 23481.62572450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.0105: real time 0.0108
CMBJ = 1.3455
SETDIJ: cpu time 0.7207: real time 0.7233
TRIAL : cpu time 0.1489: real time 0.1505
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0753: real time 0.0756
--------------------------------------------
LOOP: cpu time 0.9558: real time 0.9607
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2953993E-01 (-0.2553815E-04)
number of electron 83.9999985 magnetization -0.0001048
augmentation part 3.4689110 magnetization -0.0000653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.34318331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.09640835
PAW double counting = 9535.72670361 13068.07698380
entropy T*S EENTRO = 0.00449810
eigenvalues EBANDS = -391.53422170
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.65676313 eV
energy without entropy = 23481.65226503 energy(sigma->0) = 23481.65526376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.0102: real time 0.0105
CMBJ = 1.3456
SETDIJ: cpu time 0.7210: real time 0.7238
TRIAL : cpu time 0.1504: real time 0.1517
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0740: real time 0.0746
--------------------------------------------
LOOP: cpu time 0.9575: real time 0.9631
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2926864E-01 (-0.1485734E-04)
number of electron 83.9999985 magnetization -0.0000859
augmentation part 3.4691750 magnetization -0.0000541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.40193891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.08993474
PAW double counting = 9539.88491576 13063.92749249
entropy T*S EENTRO = 0.00449954
eigenvalues EBANDS = -391.44844671
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.68603177 eV
energy without entropy = 23481.68153223 energy(sigma->0) = 23481.68453192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.0098: real time 0.0099
CMBJ = 1.3457
SETDIJ: cpu time 0.7208: real time 0.7236
TRIAL : cpu time 0.1472: real time 0.1488
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0736: real time 0.0739
--------------------------------------------
LOOP: cpu time 0.9519: real time 0.9567
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2605398E-01 (-0.8583806E-05)
number of electron 83.9999985 magnetization -0.0000706
augmentation part 3.4693699 magnetization -0.0000447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.45511755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.08726142
PAW double counting = 9542.48418304 13061.33460578
entropy T*S EENTRO = 0.00450064
eigenvalues EBANDS = -391.37292278
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.71208575 eV
energy without entropy = 23481.70758511 energy(sigma->0) = 23481.71058554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.0097: real time 0.0098
CMBJ = 1.3458
SETDIJ: cpu time 0.7213: real time 0.7241
TRIAL : cpu time 0.1495: real time 0.1512
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0737: real time 0.0740
--------------------------------------------
LOOP: cpu time 0.9547: real time 0.9595
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2024491E-01 (-0.4965438E-05)
number of electron 83.9999985 magnetization -0.0000581
augmentation part 3.4695196 magnetization -0.0000368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.49640781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.08546274
PAW double counting = 9544.32452701 13059.49893566
entropy T*S EENTRO = 0.00450148
eigenvalues EBANDS = -391.31426389
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.73233066 eV
energy without entropy = 23481.72782918 energy(sigma->0) = 23481.73083016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.0100: real time 0.0101
CMBJ = 1.3459
SETDIJ: cpu time 0.7210: real time 0.7239
TRIAL : cpu time 0.1507: real time 0.1525
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0739: real time 0.0745
--------------------------------------------
LOOP: cpu time 0.9562: real time 0.9615
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1458549E-01 (-0.2901918E-05)
number of electron 83.9999985 magnetization -0.0000479
augmentation part 3.4696399 magnetization -0.0000303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.52592948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.08354072
PAW double counting = 9545.82596528 13058.00114662
entropy T*S EENTRO = 0.00450211
eigenvalues EBANDS = -391.27188477
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.74691615 eV
energy without entropy = 23481.74241403 energy(sigma->0) = 23481.74541544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0101
CMBJ = 1.3459
SETDIJ: cpu time 0.7207: real time 0.7236
TRIAL : cpu time 0.1488: real time 0.1505
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0737: real time 0.0740
--------------------------------------------
LOOP: cpu time 0.9546: real time 0.9607
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1059388E-01 (-0.1683981E-05)
number of electron 83.9999985 magnetization -0.0000396
augmentation part 3.4697335 magnetization -0.0000251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.54725442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.08175388
PAW double counting = 9547.11302886 13056.71714109
entropy T*S EENTRO = 0.00450260
eigenvalues EBANDS = -391.24123779
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.75751003 eV
energy without entropy = 23481.75300744 energy(sigma->0) = 23481.75600917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.0098: real time 0.0099
CMBJ = 1.3459
SETDIJ: cpu time 0.7207: real time 0.7237
TRIAL : cpu time 0.1503: real time 0.1515
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0736: real time 0.0743
--------------------------------------------
LOOP: cpu time 0.9549: real time 0.9599
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8066774E-02 (-0.9641943E-06)
number of electron 83.9999985 magnetization -0.0000327
augmentation part 3.4698001 magnetization -0.0000209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.56345986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.08048254
PAW double counting = 9548.17632923 13055.65625219
entropy T*S EENTRO = 0.00450297
eigenvalues EBANDS = -391.21810619
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.76557681 eV
energy without entropy = 23481.76107383 energy(sigma->0) = 23481.76407582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0101
CMBJ = 1.3459
SETDIJ: cpu time 0.7209: real time 0.7236
TRIAL : cpu time 0.1486: real time 0.1502
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0748: real time 0.0752
--------------------------------------------
LOOP: cpu time 0.9548: real time 0.9596
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6274691E-02 (-0.5460395E-06)
number of electron 83.9999985 magnetization -0.0000271
augmentation part 3.4698457 magnetization -0.0000173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.57603574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07984405
PAW double counting = 9548.99999347 13054.83422494
entropy T*S EENTRO = 0.00450327
eigenvalues EBANDS = -391.20025449
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.77185150 eV
energy without entropy = 23481.76734823 energy(sigma->0) = 23481.77035041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0101
CMBJ = 1.3460
SETDIJ: cpu time 0.7205: real time 0.7236
TRIAL : cpu time 0.1491: real time 0.1507
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0739: real time 0.0742
--------------------------------------------
LOOP: cpu time 0.9541: real time 0.9591
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4855980E-02 (-0.3095839E-06)
number of electron 83.9999985 magnetization -0.0000225
augmentation part 3.4698797 magnetization -0.0000143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.58575356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07955790
PAW double counting = 9549.60163049 13054.23360809
entropy T*S EENTRO = 0.00450350
eigenvalues EBANDS = -391.18641501
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.77670748 eV
energy without entropy = 23481.77220398 energy(sigma->0) = 23481.77520631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.0099: real time 0.0100
CMBJ = 1.3460
SETDIJ: cpu time 0.7234: real time 0.7265
TRIAL : cpu time 0.1520: real time 0.1532
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0735: real time 0.0742
--------------------------------------------
LOOP: cpu time 0.9593: real time 0.9643
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3738485E-02 (-0.1755611E-06)
number of electron 83.9999985 magnetization -0.0000187
augmentation part 3.4699065 magnetization -0.0000119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.59326614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07938022
PAW double counting = 9550.02803035 13053.80795163
entropy T*S EENTRO = 0.00450368
eigenvalues EBANDS = -391.17572990
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.78044596 eV
energy without entropy = 23481.77594228 energy(sigma->0) = 23481.77894474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.0103: real time 0.0104
CMBJ = 1.3460
SETDIJ: cpu time 0.7224: real time 0.7250
TRIAL : cpu time 0.1485: real time 0.1500
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0739: real time 0.0742
--------------------------------------------
LOOP: cpu time 0.9555: real time 0.9601
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2841424E-02 (-0.1005967E-06)
number of electron 83.9999985 magnetization -0.0000155
augmentation part 3.4699269 magnetization -0.0000099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.59900117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07916723
PAW double counting = 9550.33144177 13053.50514617
entropy T*S EENTRO = 0.00450381
eigenvalues EBANDS = -391.16754659
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.78328739 eV
energy without entropy = 23481.77878357 energy(sigma->0) = 23481.78178611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.0108: real time 0.0108
CMBJ = 1.3460
SETDIJ: cpu time 0.7208: real time 0.7237
TRIAL : cpu time 0.1489: real time 0.1505
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0739: real time 0.0741
--------------------------------------------
LOOP: cpu time 0.9548: real time 0.9596
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2135856E-02 (-0.5802331E-07)
number of electron 83.9999985 magnetization -0.0000129
augmentation part 3.4699417 magnetization -0.0000082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.60331190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07898992
PAW double counting = 9550.55250279 13053.28455606
entropy T*S EENTRO = 0.00450392
eigenvalues EBANDS = -391.16139374
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.78542324 eV
energy without entropy = 23481.78091932 energy(sigma->0) = 23481.78392194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0102
CMBJ = 1.3460
SETDIJ: cpu time 0.7210: real time 0.7237
TRIAL : cpu time 0.1476: real time 0.1492
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0735: real time 0.0738
--------------------------------------------
LOOP: cpu time 0.9527: real time 0.9573
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1612517E-02 (-0.3355078E-07)
number of electron 83.9999985 magnetization -0.0000107
augmentation part 3.4699526 magnetization -0.0000068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.60656018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07887456
PAW double counting = 9550.71662247 13053.12077398
entropy T*S EENTRO = 0.00450400
eigenvalues EBANDS = -391.15675529
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.78703576 eV
energy without entropy = 23481.78253176 energy(sigma->0) = 23481.78553443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.0102: real time 0.0106
CMBJ = 1.3460
SETDIJ: cpu time 0.7209: real time 0.7236
TRIAL : cpu time 0.1494: real time 0.1511
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0743: real time 0.0746
--------------------------------------------
LOOP: cpu time 0.9553: real time 0.9604
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1237585E-02 (-0.1940527E-07)
number of electron 83.9999985 magnetization -0.0000090
augmentation part 3.4699607 magnetization -0.0000057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.60905741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07881308
PAW double counting = 9550.83955566 13052.99808754
entropy T*S EENTRO = 0.00450406
eigenvalues EBANDS = -391.15320582
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.78827334 eV
energy without entropy = 23481.78376929 energy(sigma->0) = 23481.78677199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0101
CMBJ = 1.3460
SETDIJ: cpu time 0.7212: real time 0.7240
TRIAL : cpu time 0.1495: real time 0.1508
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0739: real time 0.0745
--------------------------------------------
LOOP: cpu time 0.9552: real time 0.9599
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9487362E-03 (-0.1117456E-07)
number of electron 83.9999985 magnetization -0.0000075
augmentation part 3.4699670 magnetization -0.0000048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61097683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07878153
PAW double counting = 9550.93226703 13052.90556270
entropy T*S EENTRO = 0.00450410
eigenvalues EBANDS = -391.15049271
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.78922208 eV
energy without entropy = 23481.78471798 energy(sigma->0) = 23481.78772071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.0097: real time 0.0098
CMBJ = 1.3460
SETDIJ: cpu time 0.7207: real time 0.7233
TRIAL : cpu time 0.1471: real time 0.1488
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0731: real time 0.0734
--------------------------------------------
LOOP: cpu time 0.9512: real time 0.9558
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7170844E-03 (-0.6434546E-08)
number of electron 83.9999985 magnetization -0.0000062
augmentation part 3.4699717 magnetization -0.0000040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61242832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07875781
PAW double counting = 9551.00257543 13052.83539738
entropy T*S EENTRO = 0.00450414
eigenvalues EBANDS = -391.14844354
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.78993916 eV
energy without entropy = 23481.78543503 energy(sigma->0) = 23481.78843778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.0100: real time 0.0101
CMBJ = 1.3460
SETDIJ: cpu time 0.7206: real time 0.7234
TRIAL : cpu time 0.1483: real time 0.1500
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0735: real time 0.0739
--------------------------------------------
LOOP: cpu time 0.9530: real time 0.9579
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5399380E-03 (-0.3748871E-08)
number of electron 83.9999985 magnetization -0.0000052
augmentation part 3.4699754 magnetization -0.0000033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61351944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07872255
PAW double counting = 9551.05602858 13052.78205311
entropy T*S EENTRO = 0.00450417
eigenvalues EBANDS = -391.14688614
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79047910 eV
energy without entropy = 23481.78597494 energy(sigma->0) = 23481.78897771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.0100: real time 0.0100
CMBJ = 1.3460
SETDIJ: cpu time 0.7205: real time 0.7232
TRIAL : cpu time 0.1486: real time 0.1504
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0740: real time 0.0746
--------------------------------------------
LOOP: cpu time 0.9536: real time 0.9586
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4118082E-03 (-0.2188481E-08)
number of electron 83.9999985 magnetization -0.0000044
augmentation part 3.4699782 magnetization -0.0000028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61435416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07869395
PAW double counting = 9551.09617020 13052.74199516
entropy T*S EENTRO = 0.00450419
eigenvalues EBANDS = -391.14569470
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79089091 eV
energy without entropy = 23481.78638673 energy(sigma->0) = 23481.78938952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0102
CMBJ = 1.3460
SETDIJ: cpu time 0.7208: real time 0.7234
TRIAL : cpu time 0.1500: real time 0.1516
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0741: real time 0.0744
--------------------------------------------
LOOP: cpu time 0.9554: real time 0.9601
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3165669E-03 (-0.1278425E-08)
number of electron 83.9999985 magnetization -0.0000036
augmentation part 3.4699803 magnetization -0.0000023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61499714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07867317
PAW double counting = 9551.12665453 13052.71157559
entropy T*S EENTRO = 0.00450420
eigenvalues EBANDS = -391.14477916
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79120748 eV
energy without entropy = 23481.78670328 energy(sigma->0) = 23481.78970608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0102
CMBJ = 1.3460
SETDIJ: cpu time 0.7210: real time 0.7238
TRIAL : cpu time 0.1485: real time 0.1497
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0736: real time 0.0743
--------------------------------------------
LOOP: cpu time 0.9536: real time 0.9585
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2403685E-03 (-0.7475207E-09)
number of electron 83.9999985 magnetization -0.0000031
augmentation part 3.4699820 magnetization -0.0000019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61548484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07865864
PAW double counting = 9551.14993889 13052.68833881
entropy T*S EENTRO = 0.00450421
eigenvalues EBANDS = -391.14408415
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79144785 eV
energy without entropy = 23481.78694363 energy(sigma->0) = 23481.78994644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.0099: real time 0.0100
CMBJ = 1.3460
SETDIJ: cpu time 0.7208: real time 0.7234
TRIAL : cpu time 0.1481: real time 0.1497
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0739: real time 0.0742
--------------------------------------------
LOOP: cpu time 0.9533: real time 0.9579
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1845479E-03 (-0.4377692E-09)
number of electron 83.9999985 magnetization -0.0000026
augmentation part 3.4699831 magnetization -0.0000016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61586011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07864735
PAW double counting = 9551.16775934 13052.67055560
entropy T*S EENTRO = 0.00450422
eigenvalues EBANDS = -391.14355030
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79163239 eV
energy without entropy = 23481.78712817 energy(sigma->0) = 23481.79013099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0102
CMBJ = 1.3460
SETDIJ: cpu time 0.7208: real time 0.7237
TRIAL : cpu time 0.1485: real time 0.1504
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0741: real time 0.0745
--------------------------------------------
LOOP: cpu time 0.9541: real time 0.9593
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1390190E-03 (-0.2578017E-09)
number of electron 83.9999985 magnetization -0.0000021
augmentation part 3.4699841 magnetization -0.0000014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61614226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07863893
PAW double counting = 9551.18114120 13052.65719980
entropy T*S EENTRO = 0.00450423
eigenvalues EBANDS = -391.14314677
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79177141 eV
energy without entropy = 23481.78726718 energy(sigma->0) = 23481.79027000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.0098: real time 0.0098
CMBJ = 1.3460
SETDIJ: cpu time 0.7210: real time 0.7237
TRIAL : cpu time 0.1485: real time 0.1500
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0737: real time 0.0745
--------------------------------------------
LOOP: cpu time 0.9535: real time 0.9584
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1099768E-03 (-0.1520776E-09)
number of electron 83.9999985 magnetization -0.0000018
augmentation part 3.4699847 magnetization -0.0000011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61636710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07863254
PAW double counting = 9551.19125909 13052.64710549
entropy T*S EENTRO = 0.00450423
eigenvalues EBANDS = -391.14282916
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79188139 eV
energy without entropy = 23481.78737716 energy(sigma->0) = 23481.79037998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.0102: real time 0.0102
CMBJ = 1.3460
SETDIJ: cpu time 0.7215: real time 0.7241
TRIAL : cpu time 0.1497: real time 0.1513
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0743: real time 0.0747
--------------------------------------------
LOOP: cpu time 0.9561: real time 0.9608
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7751788E-04 (-0.9106828E-10)
number of electron 83.9999985 magnetization -0.0000015
augmentation part 3.4699854 magnetization -0.0000010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61652285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07862838
PAW double counting = 9551.19896674 13052.63940844
entropy T*S EENTRO = 0.00450424
eigenvalues EBANDS = -391.14260235
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79195891 eV
energy without entropy = 23481.78745467 energy(sigma->0) = 23481.79045750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0101
CMBJ = 1.3460
SETDIJ: cpu time 0.7203: real time 0.7231
TRIAL : cpu time 0.1477: real time 0.1490
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0733: real time 0.0740
--------------------------------------------
LOOP: cpu time 0.9518: real time 0.9566
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6986186E-04 (-0.5402507E-10)
number of electron 83.9999985 magnetization -0.0000013
augmentation part 3.4699856 magnetization -0.0000008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61666834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07862398
PAW double counting = 9551.20476612 13052.63362848
entropy T*S EENTRO = 0.00450424
eigenvalues EBANDS = -391.14240202
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79202877 eV
energy without entropy = 23481.78752453 energy(sigma->0) = 23481.79052736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.0098: real time 0.0098
CMBJ = 1.3460
SETDIJ: cpu time 0.7205: real time 0.7232
TRIAL : cpu time 0.1481: real time 0.1498
CORREC: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.0742: real time 0.0745
--------------------------------------------
LOOP: cpu time 0.9532: real time 0.9580
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3967549E-04 (-0.4291574E-10)
number of electron 83.9999985 magnetization -0.0000011
augmentation part 3.4699862 magnetization -0.0000007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61674513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07862374
PAW double counting = 9551.20927528 13052.62911928
entropy T*S EENTRO = 0.00450424
eigenvalues EBANDS = -391.14228527
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79206845 eV
energy without entropy = 23481.78756420 energy(sigma->0) = 23481.79056703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.0098: real time 0.0098
CMBJ = 1.3460
SETDIJ: cpu time 0.7206: real time 0.7236
TRIAL : cpu time 0.1481: real time 0.1497
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0736: real time 0.0739
--------------------------------------------
LOOP: cpu time 0.9525: real time 0.9575
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4438987E-04 (-0.3958473E-10)
number of electron 83.9999985 magnetization -0.0000009
augmentation part 3.4699862 magnetization -0.0000006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61683940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07862024
PAW double counting = 9551.21249058 13052.62591940
entropy T*S EENTRO = 0.00450424
eigenvalues EBANDS = -391.14215852
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79211284 eV
energy without entropy = 23481.78760859 energy(sigma->0) = 23481.79061142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.0099: real time 0.0099
CMBJ = 1.3460
SETDIJ: cpu time 0.7200: real time 0.7228
TRIAL : cpu time 0.1485: real time 0.1499
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0735: real time 0.0741
--------------------------------------------
LOOP: cpu time 0.9525: real time 0.9573
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2229775E-04 (-0.5233650E-10)
number of electron 83.9999985 magnetization -0.0000008
augmentation part 3.4699865 magnetization -0.0000005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61688189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07862291
PAW double counting = 9551.21504704 13052.62336225
entropy T*S EENTRO = 0.00450425
eigenvalues EBANDS = -391.14209574
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79213513 eV
energy without entropy = 23481.78763089 energy(sigma->0) = 23481.79063372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0101
CMBJ = 1.3460
SETDIJ: cpu time 0.7205: real time 0.7231
TRIAL : cpu time 0.1479: real time 0.1495
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0742: real time 0.0745
--------------------------------------------
LOOP: cpu time 0.9531: real time 0.9577
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2236855E-04 (-0.4330113E-10)
number of electron 83.9999985 magnetization -0.0000006
augmentation part 3.4699866 magnetization -0.0000004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61692792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07861737
PAW double counting = 9551.21686620 13052.62154898
entropy T*S EENTRO = 0.00450425
eigenvalues EBANDS = -391.14202769
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79215750 eV
energy without entropy = 23481.78765325 energy(sigma->0) = 23481.79065609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.0101: real time 0.0102
CMBJ = 1.3460
SETDIJ: cpu time 0.7201: real time 0.7229
TRIAL : cpu time 0.1491: real time 0.1505
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0740: real time 0.0747
--------------------------------------------
LOOP: cpu time 0.9537: real time 0.9587
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1594864E-04 (-0.2176656E-10)
number of electron 83.9999985 magnetization -0.0000005
augmentation part 3.4699867 magnetization -0.0000003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61696021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07862078
PAW double counting = 9551.21837760 13052.62004219
entropy T*S EENTRO = 0.00450425
eigenvalues EBANDS = -391.14198746
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79217345 eV
energy without entropy = 23481.78766920 energy(sigma->0) = 23481.79067203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.0097: real time 0.0098
CMBJ = 1.3460
SETDIJ: cpu time 0.7200: real time 0.7227
TRIAL : cpu time 0.1459: real time 0.1476
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0749: real time 0.0753
--------------------------------------------
LOOP: cpu time 0.9511: real time 0.9558
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1029293E-04 (-0.9731195E-11)
number of electron 83.9999985 magnetization -0.0000004
augmentation part 3.4699868 magnetization -0.0000003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61697983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07861947
PAW double counting = 9551.21938322 13052.61903687
entropy T*S EENTRO = 0.00450425
eigenvalues EBANDS = -391.14195654
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79218374 eV
energy without entropy = 23481.78767949 energy(sigma->0) = 23481.79068233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.0098: real time 0.0098
CMBJ = 1.3460
SETDIJ: cpu time 0.7199: real time 0.7227
TRIAL : cpu time 0.1478: real time 0.1493
CORREC: cpu time 0.0003: real time 0.0003
EDDIAG: cpu time 0.0485: real time 0.0494
CHARGE: cpu time 0.0746: real time 0.0750
--------------------------------------------
LOOP: cpu time 1.0010: real time 1.0067
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8654431E-05 (-0.3737761E-10)
number of electron 83.9999985 magnetization -0.0000004
augmentation part 3.4699869 magnetization -0.0000002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1689.61699654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.07861416
PAW double counting = 9551.22017070 13052.61825241
entropy T*S EENTRO = 0.00450425
eigenvalues EBANDS = -391.14192889
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 23481.79219240 eV
energy without entropy = 23481.78768815 energy(sigma->0) = 23481.79069098
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.2793
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -30.0737 2 -30.0737 3-101.5026 4 -67.3217 5 -73.2385
6 -73.2385 7 -73.2385 8 -73.2385 9 -73.2385 10 -73.2385
E-fermi : 2.4990 XC(G=0): -6.5382 alpha+bet : -9.0124
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.6808 1.00000
2 -17.6638 1.00000
3 -12.8234 1.00000
4 -12.8234 1.00000
5 -12.6179 1.00000
6 -12.1613 1.00000
7 -12.1613 1.00000
8 -12.1613 1.00000
9 -11.7892 1.00000
10 -11.7891 1.00000
11 -11.7891 1.00000
12 -11.1000 1.00000
13 -11.1000 1.00000
14 -4.7002 1.00000
15 -4.7002 1.00000
16 -4.7000 1.00000
17 -4.6031 1.00000
18 -4.6031 1.00000
19 -4.6028 1.00000
20 -3.5148 1.00000
21 -1.4685 1.00000
22 -1.4685 1.00000
23 -1.4681 1.00000
24 -0.8720 1.00000
25 -0.8720 1.00000
26 -0.5128 1.00000
27 -0.5128 1.00000
28 -0.5128 1.00000
29 0.2695 1.00000
30 0.2700 1.00000
31 0.2700 1.00000
32 0.5337 1.00000
33 0.5337 1.00000
34 0.5338 1.00000
35 0.8028 1.00000
36 0.8028 1.00000
37 0.8028 1.00000
38 1.1413 1.00000
39 1.1414 1.00000
40 1.1414 1.00000
41 2.3354 0.99460
42 2.3354 0.99460
43 4.5882 -0.00000
44 8.6117 0.00000
45 8.6117 0.00000
46 8.6135 0.00000
47 9.0402 0.00000
48 9.0402 0.00000
49 9.2750 0.00000
50 9.6609 0.00000
51 9.6609 0.00000
52 9.6614 0.00000
53 10.3663 0.00000
54 10.6768 0.00000
55 10.6768 0.00000
56 10.6776 0.00000
57 11.2708 0.00000
58 11.3153 0.00000
59 11.3153 0.00000
60 12.8928 0.00000
61 12.8928 0.00000
62 12.8928 0.00000
63 13.3905 0.00000
64 13.3950 0.00000
65 13.3951 0.00000
66 15.2197 0.00000
67 15.2197 0.00000
68 15.2202 0.00000
69 15.2586 0.00000
70 15.2586 0.00000
71 15.2608 0.00000
72 15.4166 0.00000
73 15.4166 0.00000
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k-point 4 : -0.3333 0.3333 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-4.809 1.268 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 2.325 -0.000 -0.000 -2.833 0.000 0.000
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-0.000 0.000 -2.833 0.000 0.000 3.429 -0.000 -0.000
-0.000 0.000 0.000 -2.833 0.000 -0.000 3.429 -0.000
-0.000 0.000 0.000 0.000 -2.833 -0.000 -0.000 3.429
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pseudopotential strength for first ion, spin component: 2
18.366 -4.809 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-4.809 1.268 -0.000 -0.000 -0.000 0.000 0.000 0.000
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total augmentation occupancy for first ion, spin component: 1
2.110 0.283 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
0.283 0.097 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORLOC: cpu time 0.0003: real time 0.0003
FORNL : cpu time 0.0378: real time 0.0379
STRESS: cpu time 0.1468: real time 0.1480
FORCOR: cpu time 0.0067: real time 0.0068
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 218.27461 218.27461 218.27461
Ewald -1538.35073 -1538.35073 -1538.35073 -0.00000 -0.00000 -0.00000
Hartree 563.20567 563.20567 563.20567 0.00000 0.00000 0.00000
E(xc) -1239.17393 -1239.17393 -1239.17393 0.00015 0.00015 0.00015
Local -716.77429 -716.77429 -716.77427 0.00435 0.00435 0.00435
n-local 492.69493 492.69480 490.45731 1.04680 -0.45402 0.43122
augment 40.15410 40.15410 40.15410 -0.00080 -0.00080 -0.00080
Kinetic 1194.52915 1194.52850 1187.33020 3.49946 -1.45868 1.44529
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -988.5862695 -988.5862695 -988.5862695 0.0000000 0.0000000 -0.0000000
in kB -5650.1591201 -5650.1591201 -5650.1591201 0.0000000 0.0000000 -0.0000000
external PRESSURE = -5650.1591201 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 280.33
direct lattice vectors reciprocal lattice vectors
0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416
5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416
5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416
length of vectors
7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.782E-06 0.782E-06 0.101E-05 -.819E-14 0.766E-14 -.327E-14 -.271E-18 -.434E-18 -.427E-18
-.782E-06 -.782E-06 -.101E-05 0.874E-14 -.622E-14 0.968E-14 0.325E-18 0.867E-18 0.373E-18
-.688E-13 -.118E-12 0.781E-13 0.295E-13 0.000E+00 0.290E-13 0.132E-22 -.132E-22 0.132E-22
0.201E-11 0.502E-12 0.135E-11 -.152E-13 0.284E-13 0.423E-13 -.827E-24 0.000E+00 -.827E-24
-.554E+02 0.203E-03 0.208E-03 0.562E+02 -.311E-14 -.107E-15 -.128E+01 -.347E-17 -.173E-17
0.554E+02 -.203E-03 -.208E-03 -.562E+02 0.711E-14 -.389E-14 0.128E+01 0.000E+00 -.173E-17
0.209E-03 0.209E-03 -.554E+02 0.163E-14 -.178E-14 0.562E+02 0.000E+00 0.121E-16 -.128E+01
-.209E-03 -.209E-03 0.554E+02 -.463E-14 -.444E-15 -.562E+02 0.000E+00 0.520E-17 0.128E+01
0.203E-03 -.554E+02 0.208E-03 -.613E-15 0.562E+02 -.446E-14 -.173E-17 -.128E+01 -.694E-17
-.203E-03 0.554E+02 -.208E-03 -.163E-14 -.562E+02 0.398E-14 -.173E-17 0.128E+01 -.347E-17
-----------------------------------------------------------------------------------------------
-.694E-12 -.359E-11 0.429E-11 -.525E-14 0.711E-14 -.479E-15 -.448E-15 0.222E-15 -.104E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59726 2.59726 2.59726 -0.000000 -0.000000 -0.000000
7.79177 7.79177 7.79177 0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000
5.19451 5.19451 5.19451 -0.000000 -0.000000 -0.000000
2.53390 5.19451 5.19451 -0.522062 -0.000000 -0.000000
7.85512 5.19451 5.19451 0.522062 -0.000000 -0.000000
5.19451 5.19451 2.53390 0.000000 -0.000000 -0.522062
5.19451 5.19451 7.85512 0.000000 -0.000000 0.522062
5.19451 2.53390 5.19451 0.000000 -0.522062 -0.000000
5.19451 7.85512 5.19451 0.000000 0.522062 -0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 23481.7921923974 eV
energy without entropy= 23481.7876881487 energy(sigma->0) = 23481.79069098
--------------------------------------------------------------------------------------------------------
CMBJ = 1.3460
POTLOK: cpu time 0.7307: real time 0.7337
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 59.9693: real time 60.2912
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 38.8 %
volume of typ 2: 4.5 %
volume of typ 3: 3.6 %
volume of typ 4: 8.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.968 5.842 0.172 7.983
2 1.968 5.842 0.172 7.983
3 0.501 0.460 9.952 10.913
4 0.104 0.095 9.213 9.412
5 1.318 2.947 0.009 4.273
6 1.318 2.947 0.009 4.273
7 1.318 2.931 0.009 4.257
8 1.318 2.931 0.009 4.257
9 1.318 2.947 0.009 4.273
10 1.318 2.947 0.009 4.273
--------------------------------------------------
tot 12.45 29.89 19.56 61.90
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 0.000 0.000 -0.000 0.000
4 0.000 0.000 -0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 -0.000 -0.000 0.000 -0.000
7 -0.000 -0.000 0.000 -0.000
8 -0.000 -0.000 0.000 -0.000
9 -0.000 -0.000 0.000 -0.000
10 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 42101. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 6780. kBytes
fftplans : 255. kBytes
grid : 2544. kBytes
one-center: 311. kBytes
wavefun : 2211. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 60.982
User time (sec): 60.670
System time (sec): 0.311
Elapsed time (sec): 61.730
Maximum memory used (kb): 395464.
Average memory used (kb): 0.
Minor page faults: 107377
Major page faults: 44
Voluntary context switches: 1728