./Stage_1/BSTR1 OUTCAR.out output for 594: Bi2WO6_1_sp
Status:
finished
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 14:17:41
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORES_PER_BAND= 64 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE W_sv 04Sep2015
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 Bi_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 W_sv 04Sep2015
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
PAW_PBE Bi_d 06Sep2000 :
energy of atom 1 EATOM=-1959.2045
kinetic energy error for atom= 0.0040 (will be added to EATOM!!)
PAW_PBE W_sv 04Sep2015 :
energy of atom 2 EATOM=-1865.5791
kinetic energy error for atom= 0.0026 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.0208 (will be added to EATOM!!)
POSCAR: Bi2WO6_1_sp
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.024 0.016 0.076- 30 2.22 31 2.28 32 2.34 26 2.46 29 2.51 28 2.53 3 3.72 3 3.72
4 3.76 4 3.76 2 3.77 2 3.77
2 0.976 0.516 0.924- 29 2.22 32 2.28 31 2.34 25 2.46 30 2.51 27 2.53 4 3.72 4 3.72
3 3.76 3 3.76 1 3.77 1 3.77
3 0.476 0.516 0.076- 32 2.22 29 2.28 30 2.34 28 2.46 31 2.51 26 2.53 1 3.72 1 3.72
2 3.76 2 3.76 4 3.77 4 3.77
4 0.524 0.016 0.924- 31 2.22 30 2.28 29 2.34 27 2.46 32 2.51 25 2.53 2 3.72 2 3.72
1 3.76 1 3.76 3 3.77 3 3.77
5 0.975 0.029 0.424- 35 2.22 34 2.28 33 2.34 13 2.47 15 2.51 36 2.51 7 3.72 7 3.72
8 3.76 8 3.76 6 3.77 6 3.77
6 0.025 0.529 0.576- 36 2.22 33 2.28 34 2.34 14 2.47 16 2.51 35 2.51 8 3.72 8 3.72
7 3.76 7 3.76 5 3.77 5 3.77
7 0.525 0.529 0.424- 33 2.22 36 2.28 35 2.34 15 2.47 13 2.51 34 2.51 5 3.72 5 3.72
6 3.76 6 3.76 8 3.77 8 3.77
8 0.475 0.029 0.576- 34 2.22 35 2.28 36 2.34 16 2.47 14 2.51 33 2.51 6 3.72 6 3.72
5 3.76 5 3.76 7 3.77 7 3.77
9 0.496 0.992 0.250- 23 1.81 19 1.82 15 1.89 28 1.89 17 2.18 21 2.19
10 0.504 0.492 0.750- 24 1.81 20 1.82 16 1.89 27 1.89 18 2.18 22 2.19
11 0.004 0.492 0.250- 21 1.81 17 1.82 13 1.89 26 1.89 19 2.18 23 2.19
12 0.996 0.992 0.750- 22 1.81 18 1.82 14 1.89 25 1.89 20 2.18 24 2.19
13 0.918 0.425 0.357- 11 1.89 5 2.47 7 2.51
14 0.082 0.925 0.643- 12 1.89 6 2.47 8 2.51
15 0.582 0.925 0.357- 9 1.89 7 2.47 5 2.51
16 0.418 0.425 0.643- 10 1.89 8 2.47 6 2.51
17 0.273 0.672 0.271- 11 1.82 9 2.18
18 0.727 0.172 0.729- 12 1.82 10 2.18
19 0.227 0.172 0.271- 9 1.82 11 2.18
20 0.773 0.672 0.729- 10 1.82 12 2.18
21 0.788 0.731 0.229- 11 1.81 9 2.19
22 0.212 0.231 0.771- 12 1.81 10 2.19
23 0.712 0.231 0.229- 9 1.81 11 2.19
24 0.288 0.731 0.771- 10 1.81 12 2.19
25 0.924 0.911 0.858- 12 1.89 2 2.46 4 2.53
26 0.076 0.411 0.142- 11 1.89 1 2.46 3 2.53
27 0.576 0.411 0.858- 10 1.89 4 2.46 2 2.53
28 0.424 0.911 0.142- 9 1.89 3 2.46 1 2.53
29 0.741 0.739 0.002- 2 2.22 3 2.28 4 2.34 1 2.51
30 0.259 0.239 0.998- 1 2.22 4 2.28 3 2.34 2 2.51
31 0.759 0.239 0.002- 4 2.22 1 2.28 2 2.34 3 2.51
32 0.241 0.739 0.998- 3 2.22 2 2.28 1 2.34 4 2.51
33 0.759 0.753 0.502- 7 2.22 6 2.28 5 2.34 8 2.51
34 0.241 0.253 0.498- 8 2.22 5 2.28 6 2.34 7 2.51
35 0.741 0.253 0.502- 5 2.22 8 2.28 7 2.34 6 2.51
36 0.259 0.753 0.498- 6 2.22 7 2.28 8 2.34 5 2.51
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.5161652500
B/A-ratio = 1.0008145931
C/A-ratio = 3.0254883136
Lattice vectors:
A1 = ( 5.5161652500, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.5206586800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.6890935000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The magnetic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Explicit k-points
k-points in reciprocal lattice
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 180.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000
3 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.000000
4 -1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.500000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 38 k-points in BZ NKDIM = 38 number of bands NBANDS= 210
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 98304
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 88516
dimension x,y,z NGX = 32 NGY = 32 NGZ = 96
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 192
support grid NGXF= 128 NGYF= 128 NGZF= 384
ions per type = 8 4 24
NGX,Y,Z is equivalent to a cutoff of 9.64, 9.64, 9.56 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.29, 19.27, 19.13 a.u.
SYSTEM = Bi2WO6_1_sp
POSCAR = Bi2WO6_1_sp
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 = 11 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 10.26 10.26 31.03*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 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 = 0 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= -0.695E-27a.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 = 208.98183.85 16.00
Ionic Valenz
ZVAL = 15.00 14.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.46 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 320.0000 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 = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 14.12 95.27
Fermi-wavevector in a.u.,A,eV,Ry = 1.403151 2.651572 26.787609 1.968834
Thomas-Fermi vector in A = 2.525842
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 remain constant during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
no mixing
using additional bands 50
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.09056890 0.00000000 0.026
0.00000000 0.08233537 0.00000000 0.026
0.00000000 0.07410183 0.00000000 0.026
0.00000000 0.06586830 0.00000000 0.026
0.00000000 0.05763475 0.00000000 0.026
0.00000000 0.04940122 0.00000000 0.026
0.00000000 0.04116768 0.00000000 0.026
0.00000000 0.03293415 0.00000000 0.026
0.00000000 0.02470060 0.00000000 0.026
0.00000000 0.01646707 0.00000000 0.026
0.00000000 0.00823353 0.00000000 0.026
0.00000000 0.00000000 0.00000000 0.026
0.00824024 0.00000000 0.00000000 0.026
0.01648049 0.00000000 0.00000000 0.026
0.02472072 0.00000000 0.00000000 0.026
0.03296098 0.00000000 0.00000000 0.026
0.04120121 0.00000000 0.00000000 0.026
0.04944147 0.00000000 0.00000000 0.026
0.05768170 0.00000000 0.00000000 0.026
0.06592196 0.00000000 0.00000000 0.026
0.07416219 0.00000000 0.00000000 0.026
0.08240244 0.00000000 0.00000000 0.026
0.09064268 0.00000000 0.00000000 0.026
0.08308912 0.00000000 0.00249664 0.026
0.07553557 0.00000000 0.00499328 0.026
0.06798201 0.00000000 0.00748992 0.026
0.06042845 0.00000000 0.00998656 0.026
0.05287490 0.00000000 0.01248320 0.026
0.04532134 0.00000000 0.01497984 0.026
0.03776778 0.00000000 0.01747649 0.026
0.03021423 0.00000000 0.01997312 0.026
0.02266067 0.00000000 0.02246976 0.026
0.01510711 0.00000000 0.02496641 0.026
0.00755356 0.00000000 0.02746304 0.026
0.00000000 0.00000000 0.02995969 0.026
0.00000000 0.00000000 0.01997312 0.026
0.00000000 0.00000000 0.00998656 0.026
0.00000000 0.00000000 0.00000000 0.026
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.50000000 0.00000000 0.026
0.00000000 0.45454550 0.00000000 0.026
0.00000000 0.40909090 0.00000000 0.026
0.00000000 0.36363640 0.00000000 0.026
0.00000000 0.31818180 0.00000000 0.026
0.00000000 0.27272730 0.00000000 0.026
0.00000000 0.22727270 0.00000000 0.026
0.00000000 0.18181820 0.00000000 0.026
0.00000000 0.13636360 0.00000000 0.026
0.00000000 0.09090910 0.00000000 0.026
0.00000000 0.04545450 0.00000000 0.026
0.00000000 0.00000000 0.00000000 0.026
0.04545450 0.00000000 0.00000000 0.026
0.09090910 0.00000000 0.00000000 0.026
0.13636360 0.00000000 0.00000000 0.026
0.18181820 0.00000000 0.00000000 0.026
0.22727270 0.00000000 0.00000000 0.026
0.27272730 0.00000000 0.00000000 0.026
0.31818180 0.00000000 0.00000000 0.026
0.36363640 0.00000000 0.00000000 0.026
0.40909090 0.00000000 0.00000000 0.026
0.45454550 0.00000000 0.00000000 0.026
0.50000000 0.00000000 0.00000000 0.026
0.45833330 0.00000000 0.04166670 0.026
0.41666670 0.00000000 0.08333330 0.026
0.37500000 0.00000000 0.12500000 0.026
0.33333330 0.00000000 0.16666670 0.026
0.29166670 0.00000000 0.20833330 0.026
0.25000000 0.00000000 0.25000000 0.026
0.20833330 0.00000000 0.29166670 0.026
0.16666670 0.00000000 0.33333330 0.026
0.12500000 0.00000000 0.37500000 0.026
0.08333330 0.00000000 0.41666670 0.026
0.04166670 0.00000000 0.45833330 0.026
0.00000000 0.00000000 0.50000000 0.026
0.00000000 0.00000000 0.33333330 0.026
0.00000000 0.00000000 0.16666670 0.026
0.00000000 0.00000000 0.00000000 0.026
position of ions in fractional coordinates (direct lattice)
0.02421955 0.01571353 0.07637496
0.97578045 0.51571353 0.92362504
0.47578045 0.51571353 0.07637496
0.52421955 0.01571353 0.92362504
0.97547160 0.02916148 0.42354869
0.02452840 0.52916148 0.57645131
0.52452840 0.52916148 0.42354869
0.47547160 0.02916148 0.57645131
0.49566784 0.99178006 0.24982232
0.50433216 0.49178006 0.75017768
0.00433216 0.49178006 0.24982232
0.99566784 0.99178006 0.75017768
0.91819907 0.42535573 0.35692415
0.08180093 0.92535573 0.64307585
0.58180093 0.92535573 0.35692415
0.41819907 0.42535573 0.64307585
0.27291264 0.67238895 0.27082566
0.72708736 0.17238895 0.72917434
0.22708736 0.17238895 0.27082566
0.77291264 0.67238895 0.72917434
0.78829765 0.73130895 0.22912121
0.21170235 0.23130895 0.77087879
0.71170235 0.23130895 0.22912121
0.28829765 0.73130895 0.77087879
0.92421944 0.91088329 0.85760333
0.07578056 0.41088329 0.14239667
0.57578056 0.41088329 0.85760333
0.42421944 0.91088329 0.14239667
0.74102221 0.73897949 0.00205425
0.25897779 0.23897949 0.99794575
0.75897779 0.23897949 0.00205425
0.24102221 0.73897949 0.99794575
0.75915617 0.75292853 0.50197967
0.24084383 0.25292853 0.49802033
0.74084383 0.25292853 0.50197967
0.25915617 0.75292853 0.49802033
position of ions in cartesian coordinates (Angst):
0.13359904 0.08674904 1.27462885
5.38256621 2.84707838 15.41446465
2.62448358 2.84707838 1.27462885
2.89168167 0.08674904 15.41446465
5.38086254 0.16099058 7.06864369
0.13530271 2.92131992 9.62044981
2.89338533 2.92131992 7.06864369
2.62277992 0.16099058 9.62044981
2.73418571 5.47527920 4.16930806
2.78197954 2.71494986 12.51978544
0.02389691 2.71494986 4.16930806
5.49226834 5.47527920 12.51978544
5.06493780 2.34824380 5.95674051
0.45122745 5.10857314 10.73235299
3.20931007 5.10857314 5.95674051
2.30685518 2.34824380 10.73235299
1.50543122 3.71202989 4.51983476
4.01073403 0.95170055 12.16925874
1.25265140 0.95170055 4.51983476
4.26351385 3.71202989 12.16925874
4.34838010 4.03730710 3.82382530
1.16778515 1.27697776 12.86526820
3.92586777 1.27697776 3.82382530
1.59029748 4.03730710 12.86526820
5.09814716 5.02867574 14.31262216
0.41801809 2.26834640 2.37647134
3.17610072 2.26834640 14.31262216
2.34006453 5.02867574 2.37647134
4.08760096 4.07965354 0.03428357
1.42856429 1.31932420 16.65480993
4.18664691 1.31932420 0.03428357
1.32951834 4.07965354 16.65480993
4.18763088 4.15666142 8.37758565
1.32853437 1.39633208 8.31150785
4.08661699 1.39633208 8.37758565
1.42954826 4.15666142 8.31150785
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.5000 0.0000 plane waves: 13676
k-point 2 : 0.0000 0.4545 0.0000 plane waves: 13664
k-point 3 : 0.0000 0.4091 0.0000 plane waves: 13678
k-point 4 : 0.0000 0.3636 0.0000 plane waves: 13680
k-point 5 : 0.0000 0.3182 0.0000 plane waves: 13672
k-point 6 : 0.0000 0.2727 0.0000 plane waves: 13692
k-point 7 : 0.0000 0.2273 0.0000 plane waves: 13699
k-point 8 : 0.0000 0.1818 0.0000 plane waves: 13699
k-point 9 : 0.0000 0.1364 0.0000 plane waves: 13691
k-point 10 : 0.0000 0.0909 0.0000 plane waves: 13705
k-point 11 : 0.0000 0.0455 0.0000 plane waves: 13721
k-point 12 : 0.0000 0.0000 0.0000 plane waves: 13703
k-point 13 : 0.0455 0.0000 0.0000 plane waves: 13713
k-point 14 : 0.0909 0.0000 0.0000 plane waves: 13709
k-point 15 : 0.1364 0.0000 0.0000 plane waves: 13683
k-point 16 : 0.1818 0.0000 0.0000 plane waves: 13697
k-point 17 : 0.2273 0.0000 0.0000 plane waves: 13699
k-point 18 : 0.2727 0.0000 0.0000 plane waves: 13696
k-point 19 : 0.3182 0.0000 0.0000 plane waves: 13678
k-point 20 : 0.3636 0.0000 0.0000 plane waves: 13684
k-point 21 : 0.4091 0.0000 0.0000 plane waves: 13672
k-point 22 : 0.4545 0.0000 0.0000 plane waves: 13668
k-point 23 : 0.5000 0.0000 0.0000 plane waves: 13676
k-point 24 : 0.4583 0.0000 0.0417 plane waves: 13668
k-point 25 : 0.4167 0.0000 0.0833 plane waves: 13674
k-point 26 : 0.3750 0.0000 0.1250 plane waves: 13671
k-point 27 : 0.3333 0.0000 0.1667 plane waves: 13674
k-point 28 : 0.2917 0.0000 0.2083 plane waves: 13686
k-point 29 : 0.2500 0.0000 0.2500 plane waves: 13694
k-point 30 : 0.2083 0.0000 0.2917 plane waves: 13699
k-point 31 : 0.1667 0.0000 0.3333 plane waves: 13717
k-point 32 : 0.1250 0.0000 0.3750 plane waves: 13718
k-point 33 : 0.0833 0.0000 0.4167 plane waves: 13695
k-point 34 : 0.0417 0.0000 0.4583 plane waves: 13672
k-point 35 : 0.0000 0.0000 0.5000 plane waves: 13670
k-point 36 : 0.0000 0.0000 0.3333 plane waves: 13686
k-point 37 : 0.0000 0.0000 0.1667 plane waves: 13726
k-point 38 : 0.0000 0.0000 0.0000 plane waves: 13703
maximum and minimum number of plane-waves per node : 231 199
maximum number of plane-waves: 13726
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 31
IXMIN= -10 IYMIN= -10 IZMIN= -31
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 42 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 97536. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 3721. kBytes
fftplans : 1927. kBytes
grid : 1337. kBytes
one-center: 31. kBytes
wavefun : 60520. kBytes
INWAV: cpu time 0.0001: real time 0.0034
initial charge density was supplied:
number of electron 320.0000008 magnetization -0.0000593
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2345 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0028: real time 0.0042
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1065: real time 0.1159
SETDIJ: cpu time 0.1864: real time 0.1864
EDDAV: cpu time 169.1966: real time 169.2641
--------------------------------------------
LOOP: cpu time 169.5340: real time 169.6109
eigenvalue-minimisations : 32416
total energy-change (2. order) : 0.4695141E+04 ( 0.2157941E+14)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00511174
eigenvalues EBANDS = 1920.39192076
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4695.14123330 eV
energy without entropy = 4695.14634505 energy(sigma->0) = 4695.14293722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 168.3645: real time 168.5013
--------------------------------------------
LOOP: cpu time 168.3697: real time 168.5072
eigenvalue-minimisations : 32208
total energy-change (2. order) :-0.8305016E+04 ( 0.7379911E+15)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00043893
eigenvalues EBANDS = -6384.62909626
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3609.87511089 eV
energy without entropy = -3609.87467197 energy(sigma->0) = -3609.87496458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 180.1770: real time 180.3362
--------------------------------------------
LOOP: cpu time 180.1727: real time 180.3313
eigenvalue-minimisations : 35086
total energy-change (2. order) : 0.3426221E+04 (-0.7013635E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = 0.00661874
eigenvalues EBANDS = -2958.41523462
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.65419159 eV
energy without entropy = -183.66081033 energy(sigma->0) = -183.65639783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 188.3061: real time 188.5069
--------------------------------------------
LOOP: cpu time 188.3116: real time 188.5125
eigenvalue-minimisations : 38084
total energy-change (2. order) :-0.7443941E+02 (-0.7111606E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = 0.02083424
eigenvalues EBANDS = -3032.86885814
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.09359961 eV
energy without entropy = -258.11443385 energy(sigma->0) = -258.10054436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 184.3275: real time 184.4908
--------------------------------------------
LOOP: cpu time 184.3216: real time 184.4849
eigenvalue-minimisations : 36880
total energy-change (2. order) :-0.2803767E+01 (-0.2777489E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = 0.02059685
eigenvalues EBANDS = -3035.67238821
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -260.89736707 eV
energy without entropy = -260.91796392 energy(sigma->0) = -260.90423269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
EDDIAG: cpu time 46.2676: real time 46.3089
RMM-DIIS: cpu time 168.2256: real time 168.4572
ORTHCH: cpu time 1.1577: real time 1.1587
--------------------------------------------
LOOP: cpu time 215.6553: real time 215.9305
eigenvalue-minimisations : 42532
total energy-change (2. order) : 0.7917929E+01 ( 0.5281872E+15)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = 0.00060208
eigenvalues EBANDS = -3027.73446425
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.97943787 eV
energy without entropy = -252.98003995 energy(sigma->0) = -252.97963856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
EDDIAG: cpu time 46.5329: real time 46.5876
RMM-DIIS: cpu time 220.5020: real time 220.6654
ORTHCH: cpu time 1.1490: real time 1.1502
--------------------------------------------
LOOP: cpu time 268.1832: real time 268.4027
eigenvalue-minimisations : 57141
total energy-change (2. order) : 0.4297620E+01 (-0.2137224E-01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00989566
eigenvalues EBANDS = -3023.42634671
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -248.68181808 eV
energy without entropy = -248.67192242 energy(sigma->0) = -248.67851953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
EDDIAG: cpu time 46.3826: real time 46.4408
RMM-DIIS: cpu time 233.8433: real time 233.9820
ORTHCH: cpu time 1.2270: real time 1.2273
--------------------------------------------
LOOP: cpu time 281.4550: real time 281.6522
eigenvalue-minimisations : 51423
total energy-change (2. order) : 0.4312321E+01 (-0.6128435E-03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.01840068
eigenvalues EBANDS = -3019.10552030
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -244.36949670 eV
energy without entropy = -244.35109601 energy(sigma->0) = -244.36336313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
EDDIAG: cpu time 51.8722: real time 51.9837
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 184
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 169
RMM-DIIS: cpu time 227.9647: real time 228.2562
ORTHCH: cpu time 1.2449: real time 1.2458
--------------------------------------------
LOOP: cpu time 281.0812: real time 281.4836
eigenvalue-minimisations : 48439
total energy-change (2. order) : 0.4298260E+01 (-0.1043230E-03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02524170
eigenvalues EBANDS = -3014.80041878
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -240.07123620 eV
energy without entropy = -240.04599449 energy(sigma->0) = -240.06282230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
EDDIAG: cpu time 53.8251: real time 53.8336
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 178
RMM-DIIS: cpu time 164.7659: real time 164.7659
ORTHCH: cpu time 1.2505: real time 1.2505
--------------------------------------------
LOOP: cpu time 219.8419: real time 219.8504
eigenvalue-minimisations : 33722
total energy-change (2. order) : 0.2492720E+01 (-0.8440835E-05)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02940894
eigenvalues EBANDS = -3012.30353179
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.57851644 eV
energy without entropy = -237.54910750 energy(sigma->0) = -237.56871346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
EDDIAG: cpu time 51.6696: real time 51.6754
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 186
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 192
RMM-DIIS: cpu time 138.3901: real time 138.3860
ORTHCH: cpu time 1.2493: real time 1.2493
--------------------------------------------
LOOP: cpu time 191.3087: real time 191.3104
eigenvalue-minimisations : 26998
total energy-change (2. order) : 0.2543303E+01 ( 0.1160945E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03470327
eigenvalues EBANDS = -3009.75493429
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.03521328 eV
energy without entropy = -235.00051000 energy(sigma->0) = -235.02364552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
EDDIAG: cpu time 52.8198: real time 52.8283
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 194
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 170
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 189
RMM-DIIS: cpu time 118.9203: real time 118.9196
ORTHCH: cpu time 1.5930: real time 1.5930
--------------------------------------------
LOOP: cpu time 173.3346: real time 173.3422
eigenvalue-minimisations : 21781
total energy-change (2. order) : 0.2084210E+01 (-0.2557454E-05)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03628416
eigenvalues EBANDS = -3007.66914353
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.95100340 eV
energy without entropy = -232.91471924 energy(sigma->0) = -232.93890868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
EDDIAG: cpu time 52.3708: real time 52.3882
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 170
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 193
RMM-DIIS: cpu time 111.2553: real time 111.3433
ORTHCH: cpu time 1.3077: real time 1.3076
--------------------------------------------
LOOP: cpu time 164.9291: real time 165.0346
eigenvalue-minimisations : 19400
total energy-change (2. order) : 0.2845211E+01 (-0.1302514E-02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03858730
eigenvalues EBANDS = -3004.82162901
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.10579201 eV
energy without entropy = -230.06720472 energy(sigma->0) = -230.09292958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
EDDIAG: cpu time 52.3626: real time 52.4397
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 177
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 176
RMM-DIIS: cpu time 108.1257: real time 108.1525
ORTHCH: cpu time 1.1485: real time 1.1484
--------------------------------------------
LOOP: cpu time 161.6429: real time 161.7480
eigenvalue-minimisations : 18384
total energy-change (2. order) : 0.1793889E+01 (-0.6502343E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03980660
eigenvalues EBANDS = -3003.02652046
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.31190277 eV
energy without entropy = -228.27209616 energy(sigma->0) = -228.29863390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
EDDIAG: cpu time 53.5776: real time 53.5853
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 39
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 170
RMM-DIIS: cpu time 104.5829: real time 104.5822
ORTHCH: cpu time 1.2752: real time 1.2752
--------------------------------------------
LOOP: cpu time 159.4336: real time 159.4405
eigenvalue-minimisations : 17200
total energy-change (2. order) : 0.2069583E+01 (-0.2885342E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.04000507
eigenvalues EBANDS = -3000.95673917
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.24231996 eV
energy without entropy = -226.20231488 energy(sigma->0) = -226.22898493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
EDDIAG: cpu time 51.9155: real time 51.9213
RMM-DIIS: cpu time 98.4215: real time 98.4298
ORTHCH: cpu time 1.3003: real time 1.3029
--------------------------------------------
LOOP: cpu time 151.6365: real time 151.6531
eigenvalue-minimisations : 15262
total energy-change (2. order) : 0.2285827E+01 (-0.9154327E-01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03951757
eigenvalues EBANDS = -2998.67139972
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -223.95649300 eV
energy without entropy = -223.91697543 energy(sigma->0) = -223.94332047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
EDDIAG: cpu time 51.8176: real time 51.8970
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 174
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 172
RMM-DIIS: cpu time 93.5536: real time 93.6707
ORTHCH: cpu time 1.2976: real time 1.2991
--------------------------------------------
LOOP: cpu time 146.6717: real time 146.8699
eigenvalue-minimisations : 12582
total energy-change (2. order) : 0.1840489E+01 (-0.4779601E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03850905
eigenvalues EBANDS = -2996.83191893
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.11600369 eV
energy without entropy = -222.07749464 energy(sigma->0) = -222.10316734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
EDDIAG: cpu time 50.8078: real time 50.8878
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 171
RMM-DIIS: cpu time 90.7546: real time 90.8639
ORTHCH: cpu time 1.2936: real time 1.2950
--------------------------------------------
LOOP: cpu time 142.8539: real time 143.0445
eigenvalue-minimisations : 10903
total energy-change (2. order) : 0.1736252E+01 (-0.4670306E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03700115
eigenvalues EBANDS = -2995.09717516
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.37975201 eV
energy without entropy = -220.34275087 energy(sigma->0) = -220.36741830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
EDDIAG: cpu time 50.8839: real time 50.8951
RMM-DIIS: cpu time 90.6353: real time 90.6365
ORTHCH: cpu time 1.1553: real time 1.1555
--------------------------------------------
LOOP: cpu time 142.6740: real time 142.6869
eigenvalue-minimisations : 10329
total energy-change (2. order) : 0.2224106E+01 ( 0.6048625E-01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03501607
eigenvalues EBANDS = -2992.87505470
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.15564648 eV
energy without entropy = -218.12063041 energy(sigma->0) = -218.14397445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
EDDIAG: cpu time 52.2049: real time 52.2171
RMM-DIIS: cpu time 87.9867: real time 87.9883
ORTHCH: cpu time 1.2664: real time 1.2665
--------------------------------------------
LOOP: cpu time 141.4593: real time 141.4719
eigenvalue-minimisations : 9502
total energy-change (2. order) : 0.1918118E+01 (-0.2356200E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03166272
eigenvalues EBANDS = -2990.96029049
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.23752891 eV
energy without entropy = -216.20586620 energy(sigma->0) = -216.22697467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
EDDIAG: cpu time 51.5505: real time 51.5579
RMM-DIIS: cpu time 86.2501: real time 86.2525
ORTHCH: cpu time 1.1696: real time 1.1696
--------------------------------------------
LOOP: cpu time 138.9665: real time 138.9763
eigenvalue-minimisations : 8933
total energy-change (2. order) : 0.1839532E+01 (-0.3620754E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02866812
eigenvalues EBANDS = -2989.12375328
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.39799710 eV
energy without entropy = -214.36932899 energy(sigma->0) = -214.38844106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
EDDIAG: cpu time 52.6332: real time 52.6410
RMM-DIIS: cpu time 86.1285: real time 86.1296
ORTHCH: cpu time 1.3345: real time 1.3345
--------------------------------------------
LOOP: cpu time 140.0937: real time 140.1040
eigenvalue-minimisations : 8464
total energy-change (2. order) : 0.1542316E+01 (-0.6899476E-01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02757049
eigenvalues EBANDS = -2987.58253487
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.85568106 eV
energy without entropy = -212.82811058 energy(sigma->0) = -212.84649090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
EDDIAG: cpu time 52.1242: real time 52.1328
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 172
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 169
RMM-DIIS: cpu time 86.2543: real time 86.2561
ORTHCH: cpu time 1.2953: real time 1.2954
--------------------------------------------
LOOP: cpu time 139.6772: real time 139.6876
eigenvalue-minimisations : 7889
total energy-change (2. order) :-0.2250659E+00 (-0.1329067E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02862975
eigenvalues EBANDS = -2987.80654148
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.08074694 eV
energy without entropy = -213.05211719 energy(sigma->0) = -213.07120369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
EDDIAG: cpu time 50.3919: real time 50.4068
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 171
RMM-DIIS: cpu time 83.6009: real time 83.6024
ORTHCH: cpu time 1.2990: real time 1.2991
--------------------------------------------
LOOP: cpu time 135.2937: real time 135.3101
eigenvalue-minimisations : 7535
total energy-change (2. order) : 0.6782915E+00 (-0.2655657E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02525214
eigenvalues EBANDS = -2987.13162756
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.40245541 eV
energy without entropy = -212.37720327 energy(sigma->0) = -212.39403803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
EDDIAG: cpu time 51.5034: real time 51.5146
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 183
RMM-DIIS: cpu time 82.5088: real time 82.5101
ORTHCH: cpu time 1.2569: real time 1.2571
--------------------------------------------
LOOP: cpu time 135.2670: real time 135.2796
eigenvalue-minimisations : 7190
total energy-change (2. order) :-0.3746996E+00 ( 0.4493324E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02943440
eigenvalues EBANDS = -2987.50214495
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.77715506 eV
energy without entropy = -212.74772066 energy(sigma->0) = -212.76734359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
EDDIAG: cpu time 52.7509: real time 52.7603
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184
RMM-DIIS: cpu time 79.2167: real time 79.2215
ORTHCH: cpu time 1.2826: real time 1.2827
--------------------------------------------
LOOP: cpu time 133.2472: real time 133.2603
eigenvalue-minimisations : 6826
total energy-change (2. order) : 0.1713247E+00 (-0.3410893E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02654435
eigenvalues EBANDS = -2987.33371031
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.60583037 eV
energy without entropy = -212.57928602 energy(sigma->0) = -212.59698225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
EDDIAG: cpu time 50.7560: real time 50.7633
RMM-DIIS: cpu time 80.7046: real time 80.7055
ORTHCH: cpu time 1.2616: real time 1.2617
--------------------------------------------
LOOP: cpu time 132.7224: real time 132.7305
eigenvalue-minimisations : 6669
total energy-change (2. order) :-0.4980738E+00 ( 0.1120520E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02866802
eigenvalues EBANDS = -2987.82966042
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.10390415 eV
energy without entropy = -213.07523613 energy(sigma->0) = -213.09434814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
EDDIAG: cpu time 51.1268: real time 51.1345
RMM-DIIS: cpu time 80.3473: real time 80.3578
ORTHCH: cpu time 1.2967: real time 1.2967
--------------------------------------------
LOOP: cpu time 132.7745: real time 132.7927
eigenvalue-minimisations : 6479
total energy-change (2. order) : 0.2745034E+00 (-0.2720044E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02657759
eigenvalues EBANDS = -2987.55724749
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.82940079 eV
energy without entropy = -212.80282320 energy(sigma->0) = -212.82054160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
EDDIAG: cpu time 50.7691: real time 50.7774
RMM-DIIS: cpu time 81.0202: real time 81.0406
ORTHCH: cpu time 1.1468: real time 1.1469
--------------------------------------------
LOOP: cpu time 132.9372: real time 132.9667
eigenvalue-minimisations : 6257
total energy-change (2. order) : 0.1575004E-01 (-0.1298005E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02894390
eigenvalues EBANDS = -2987.53913114
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.81365075 eV
energy without entropy = -212.78470685 energy(sigma->0) = -212.80400278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
EDDIAG: cpu time 51.8661: real time 51.8766
RMM-DIIS: cpu time 79.1458: real time 79.1647
ORTHCH: cpu time 1.3204: real time 1.3204
--------------------------------------------
LOOP: cpu time 132.3328: real time 132.3615
eigenvalue-minimisations : 6156
total energy-change (2. order) :-0.2572096E-01 (-0.1806491E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02725128
eigenvalues EBANDS = -2987.56654471
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.83937170 eV
energy without entropy = -212.81212042 energy(sigma->0) = -212.83028794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
EDDIAG: cpu time 50.1002: real time 50.1092
RMM-DIIS: cpu time 78.1849: real time 78.1860
ORTHCH: cpu time 1.1989: real time 1.1990
--------------------------------------------
LOOP: cpu time 129.4808: real time 129.4909
eigenvalue-minimisations : 6017
total energy-change (2. order) : 0.1328543E+00 ( 0.1113370E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02645222
eigenvalues EBANDS = -2987.43448952
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.70651745 eV
energy without entropy = -212.68006523 energy(sigma->0) = -212.69770005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
EDDIAG: cpu time 50.8020: real time 50.8161
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 178
RMM-DIIS: cpu time 78.3387: real time 78.3411
ORTHCH: cpu time 1.3009: real time 1.3011
--------------------------------------------
LOOP: cpu time 130.4436: real time 130.4602
eigenvalue-minimisations : 5992
total energy-change (2. order) : 0.7231850E+00 (-0.2131357E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02705247
eigenvalues EBANDS = -2986.71070427
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.98333245 eV
energy without entropy = -211.95627998 energy(sigma->0) = -211.97431496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
EDDIAG: cpu time 50.0795: real time 50.0881
RMM-DIIS: cpu time 78.1910: real time 78.1951
ORTHCH: cpu time 1.1474: real time 1.1475
--------------------------------------------
LOOP: cpu time 129.4172: real time 129.4299
eigenvalue-minimisations : 5925
total energy-change (2. order) :-0.4389700E+00 (-0.1616022E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02730524
eigenvalues EBANDS = -2987.14942149
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.42230244 eV
energy without entropy = -212.39499720 energy(sigma->0) = -212.41320070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
EDDIAG: cpu time 52.7767: real time 52.7886
RMM-DIIS: cpu time 77.4372: real time 77.4357
ORTHCH: cpu time 1.2870: real time 1.2869
--------------------------------------------
LOOP: cpu time 131.4999: real time 131.5115
eigenvalue-minimisations : 5670
total energy-change (2. order) : 0.1136522E+00 ( 0.1099072E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02758072
eigenvalues EBANDS = -2987.03549384
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.30865027 eV
energy without entropy = -212.28106955 energy(sigma->0) = -212.29945669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
EDDIAG: cpu time 50.8974: real time 50.9032
RMM-DIIS: cpu time 76.8714: real time 76.8698
ORTHCH: cpu time 1.3234: real time 1.3234
--------------------------------------------
LOOP: cpu time 129.0940: real time 129.0980
eigenvalue-minimisations : 5755
total energy-change (2. order) : 0.6441966E+00 (-0.2837800E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02865789
eigenvalues EBANDS = -2986.39022003
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.66445363 eV
energy without entropy = -211.63579574 energy(sigma->0) = -211.65490100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
EDDIAG: cpu time 50.1352: real time 50.1439
RMM-DIIS: cpu time 74.3810: real time 74.3790
ORTHCH: cpu time 1.2361: real time 1.2361
--------------------------------------------
LOOP: cpu time 125.7494: real time 125.7560
eigenvalue-minimisations : 5679
total energy-change (2. order) :-0.3919628E-01 (-0.2599173E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02690432
eigenvalues EBANDS = -2986.43116987
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.70364991 eV
energy without entropy = -211.67674558 energy(sigma->0) = -211.69468180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
EDDIAG: cpu time 49.9207: real time 49.9295
RMM-DIIS: cpu time 74.2216: real time 74.2197
ORTHCH: cpu time 1.2982: real time 1.2982
--------------------------------------------
LOOP: cpu time 125.4443: real time 125.4501
eigenvalue-minimisations : 5650
total energy-change (2. order) :-0.2726180E-02 (-0.1320492E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02988182
eigenvalues EBANDS = -2986.43091856
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.70637609 eV
energy without entropy = -211.67649427 energy(sigma->0) = -211.69641548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
EDDIAG: cpu time 49.5665: real time 49.5716
RMM-DIIS: cpu time 75.9668: real time 75.9651
ORTHCH: cpu time 1.2803: real time 1.2802
--------------------------------------------
LOOP: cpu time 126.8138: real time 126.8172
eigenvalue-minimisations : 5593
total energy-change (2. order) :-0.4428949E+00 (-0.2372624E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02861906
eigenvalues EBANDS = -2986.87507620
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.14927097 eV
energy without entropy = -212.12065191 energy(sigma->0) = -212.13973129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
EDDIAG: cpu time 50.9354: real time 50.9473
RMM-DIIS: cpu time 77.1577: real time 77.1557
ORTHCH: cpu time 1.2585: real time 1.2585
--------------------------------------------
LOOP: cpu time 129.3498: real time 129.3605
eigenvalue-minimisations : 5552
total energy-change (2. order) :-0.1068989E+00 ( 0.1114131E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03043022
eigenvalues EBANDS = -2986.98016397
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.25616990 eV
energy without entropy = -212.22573968 energy(sigma->0) = -212.24602649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
EDDIAG: cpu time 49.8377: real time 49.8438
RMM-DIIS: cpu time 76.0943: real time 76.0924
ORTHCH: cpu time 1.3762: real time 1.3761
--------------------------------------------
LOOP: cpu time 127.3097: real time 127.3141
eigenvalue-minimisations : 5546
total energy-change (2. order) :-0.7417361E+00 (-0.3396993E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02961539
eigenvalues EBANDS = -2987.72271486
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.99790596 eV
energy without entropy = -212.96829057 energy(sigma->0) = -212.98803416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
EDDIAG: cpu time 52.0984: real time 52.1316
RMM-DIIS: cpu time 76.0233: real time 76.0646
ORTHCH: cpu time 1.2498: real time 1.2502
--------------------------------------------
LOOP: cpu time 129.3669: real time 129.4418
eigenvalue-minimisations : 5552
total energy-change (2. order) : 0.3367140E+00 ( 0.1112727E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02855549
eigenvalues EBANDS = -2987.38706072
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.66119192 eV
energy without entropy = -212.63263642 energy(sigma->0) = -212.65167342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
EDDIAG: cpu time 50.3812: real time 50.4238
RMM-DIIS: cpu time 76.0871: real time 76.0995
ORTHCH: cpu time 1.2389: real time 1.2389
--------------------------------------------
LOOP: cpu time 127.7113: real time 127.7667
eigenvalue-minimisations : 5392
total energy-change (2. order) : 0.4799536E+00 (-0.2568049E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02645219
eigenvalues EBANDS = -2986.90921038
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.18123828 eV
energy without entropy = -212.15478608 energy(sigma->0) = -212.17242088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
EDDIAG: cpu time 49.7088: real time 49.7156
RMM-DIIS: cpu time 75.7273: real time 75.7299
ORTHCH: cpu time 1.1411: real time 1.1429
--------------------------------------------
LOOP: cpu time 126.5759: real time 126.5873
eigenvalue-minimisations : 5424
total energy-change (2. order) :-0.6415282E+00 ( 0.4254729E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02807401
eigenvalues EBANDS = -2987.54911674
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.82276646 eV
energy without entropy = -212.79469245 energy(sigma->0) = -212.81340846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
EDDIAG: cpu time 53.6401: real time 53.7280
RMM-DIIS: cpu time 75.4458: real time 75.4433
ORTHCH: cpu time 1.2374: real time 1.2373
--------------------------------------------
LOOP: cpu time 130.3248: real time 130.4087
eigenvalue-minimisations : 5377
total energy-change (2. order) : 0.2836036E+00 (-0.2787780E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02748702
eigenvalues EBANDS = -2987.26610016
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.53916288 eV
energy without entropy = -212.51167587 energy(sigma->0) = -212.53000054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
EDDIAG: cpu time 50.3580: real time 50.3649
RMM-DIIS: cpu time 75.4320: real time 75.4728
ORTHCH: cpu time 1.2654: real time 1.2660
--------------------------------------------
LOOP: cpu time 127.0547: real time 127.1030
eigenvalue-minimisations : 5472
total energy-change (2. order) :-0.3206263E+00 ( 0.1131960E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02562320
eigenvalues EBANDS = -2987.58859026
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.85978916 eV
energy without entropy = -212.83416597 energy(sigma->0) = -212.85124810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
EDDIAG: cpu time 50.0579: real time 50.0918
RMM-DIIS: cpu time 78.4353: real time 78.4809
ORTHCH: cpu time 1.1410: real time 1.1427
--------------------------------------------
LOOP: cpu time 129.6350: real time 129.7161
eigenvalue-minimisations : 5313
total energy-change (2. order) :-0.4754328E+00 (-0.1904237E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02945330
eigenvalues EBANDS = -2988.06019295
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.33522195 eV
energy without entropy = -213.30576866 energy(sigma->0) = -213.32540419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
EDDIAG: cpu time 52.3183: real time 52.3541
RMM-DIIS: cpu time 76.7218: real time 76.7192
ORTHCH: cpu time 1.3008: real time 1.3007
--------------------------------------------
LOOP: cpu time 130.3374: real time 130.3705
eigenvalue-minimisations : 5307
total energy-change (2. order) : 0.7865036E-01 (-0.2574809E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02641940
eigenvalues EBANDS = -2987.98457648
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.25657160 eV
energy without entropy = -213.23015219 energy(sigma->0) = -213.24776513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
EDDIAG: cpu time 51.9955: real time 52.0010
RMM-DIIS: cpu time 76.1455: real time 76.1483
ORTHCH: cpu time 1.2681: real time 1.2681
--------------------------------------------
LOOP: cpu time 129.4134: real time 129.4217
eigenvalue-minimisations : 5295
total energy-change (2. order) : 0.1273559E+00 ( 0.4278074E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02473921
eigenvalues EBANDS = -2987.85890076
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.12921568 eV
energy without entropy = -213.10447647 energy(sigma->0) = -213.12096928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
EDDIAG: cpu time 51.5398: real time 51.5462
RMM-DIIS: cpu time 75.7735: real time 75.7883
ORTHCH: cpu time 1.1549: real time 1.1563
--------------------------------------------
LOOP: cpu time 128.4680: real time 128.4916
eigenvalue-minimisations : 5273
total energy-change (2. order) :-0.1042712E+01 (-0.2022274E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03071195
eigenvalues EBANDS = -2988.89563978
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.17192743 eV
energy without entropy = -214.14121549 energy(sigma->0) = -214.16169012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
EDDIAG: cpu time 51.2633: real time 51.3564
RMM-DIIS: cpu time 74.8968: real time 74.9451
ORTHCH: cpu time 1.2766: real time 1.2765
--------------------------------------------
LOOP: cpu time 127.4362: real time 127.5763
eigenvalue-minimisations : 5163
total energy-change (2. order) :-0.1012596E+01 ( 0.4060886E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03278015
eigenvalues EBANDS = -2989.90616802
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.18452388 eV
energy without entropy = -215.15174373 energy(sigma->0) = -215.17359716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
EDDIAG: cpu time 51.4909: real time 51.5066
RMM-DIIS: cpu time 76.8495: real time 76.9008
ORTHCH: cpu time 1.2970: real time 1.2979
--------------------------------------------
LOOP: cpu time 129.6372: real time 129.7052
eigenvalue-minimisations : 5225
total energy-change (2. order) :-0.1797333E+01 ( 0.1559991E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03398175
eigenvalues EBANDS = -2991.70229969
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.98185715 eV
energy without entropy = -216.94787540 energy(sigma->0) = -216.97052990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
EDDIAG: cpu time 51.6756: real time 51.7120
RMM-DIIS: cpu time 77.0383: real time 77.0876
ORTHCH: cpu time 1.2941: real time 1.2957
--------------------------------------------
LOOP: cpu time 130.0072: real time 130.0943
eigenvalue-minimisations : 5204
total energy-change (2. order) :-0.1637656E+00 ( 0.4285832E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03103468
eigenvalues EBANDS = -2991.86901232
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.14562271 eV
energy without entropy = -217.11458803 energy(sigma->0) = -217.13527782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
EDDIAG: cpu time 51.0117: real time 51.0735
RMM-DIIS: cpu time 75.4233: real time 75.4674
ORTHCH: cpu time 1.2635: real time 1.2643
--------------------------------------------
LOOP: cpu time 127.6995: real time 127.8063
eigenvalue-minimisations : 5205
total energy-change (2. order) :-0.5039083E-01 (-0.3597296E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02866775
eigenvalues EBANDS = -2991.92177008
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.19601354 eV
energy without entropy = -217.16734579 energy(sigma->0) = -217.18645762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
EDDIAG: cpu time 51.1458: real time 51.1860
RMM-DIIS: cpu time 76.4047: real time 76.4523
ORTHCH: cpu time 1.3106: real time 1.3145
--------------------------------------------
LOOP: cpu time 128.8625: real time 128.9541
eigenvalue-minimisations : 5123
total energy-change (2. order) :-0.1336930E+01 ( 0.1584552E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.02929636
eigenvalues EBANDS = -2993.25807127
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.53294334 eV
energy without entropy = -218.50364698 energy(sigma->0) = -218.52317788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
EDDIAG: cpu time 53.2870: real time 53.2977
RMM-DIIS: cpu time 77.2999: real time 77.3028
ORTHCH: cpu time 1.3207: real time 1.3207
--------------------------------------------
LOOP: cpu time 131.9022: real time 131.9159
eigenvalue-minimisations : 5075
total energy-change (2. order) :-0.5766384E-01 ( 0.4325207E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03033758
eigenvalues EBANDS = -2993.31469389
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.59060718 eV
energy without entropy = -218.56026960 energy(sigma->0) = -218.58049465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
EDDIAG: cpu time 53.6672: real time 53.6753
RMM-DIIS: cpu time 78.0474: real time 78.0475
ORTHCH: cpu time 1.2867: real time 1.2867
--------------------------------------------
LOOP: cpu time 133.0033: real time 133.0115
eigenvalue-minimisations : 5136
total energy-change (2. order) :-0.1324703E+01 ( 0.1591403E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03333069
eigenvalues EBANDS = -2994.63640375
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.91531014 eV
energy without entropy = -219.88197945 energy(sigma->0) = -219.90419991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
EDDIAG: cpu time 51.6390: real time 51.6469
RMM-DIIS: cpu time 69.8146: real time 69.8539
ORTHCH: cpu time 1.1672: real time 1.1674
--------------------------------------------
LOOP: cpu time 122.6220: real time 122.6695
eigenvalue-minimisations : 5051
total energy-change (2. order) : 0.5311267E+00 ( 0.4370001E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03300144
eigenvalues EBANDS = -2994.10560632
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.38418347 eV
energy without entropy = -219.35118203 energy(sigma->0) = -219.37318299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
EDDIAG: cpu time 52.0700: real time 52.1230
RMM-DIIS: cpu time 63.9393: real time 63.9860
ORTHCH: cpu time 1.1425: real time 1.1428
--------------------------------------------
LOOP: cpu time 117.1535: real time 117.2549
eigenvalue-minimisations : 5092
total energy-change (2. order) :-0.1507322E+01 ( 0.4248666E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03524293
eigenvalues EBANDS = -2995.61068661
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.89150525 eV
energy without entropy = -220.85626232 energy(sigma->0) = -220.87975761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
EDDIAG: cpu time 46.9606: real time 46.9948
RMM-DIIS: cpu time 63.5978: real time 63.6326
ORTHCH: cpu time 1.1339: real time 1.1340
--------------------------------------------
LOOP: cpu time 111.6904: real time 111.7581
eigenvalue-minimisations : 5073
total energy-change (2. order) :-0.1350616E+01 ( 0.1591771E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03699131
eigenvalues EBANDS = -2996.95955442
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.24212144 eV
energy without entropy = -222.20513013 energy(sigma->0) = -222.22979100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
EDDIAG: cpu time 46.8412: real time 46.8783
RMM-DIIS: cpu time 64.2666: real time 64.3050
ORTHCH: cpu time 1.1342: real time 1.1361
--------------------------------------------
LOOP: cpu time 112.2418: real time 112.3191
eigenvalue-minimisations : 5063
total energy-change (2. order) :-0.8105930E+00 ( 0.4461697E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.03501562
eigenvalues EBANDS = -2997.77212315
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -223.05271448 eV
energy without entropy = -223.01769886 energy(sigma->0) = -223.04104261
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
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31 -69.0161 32 -69.0161 33 -68.9743 34 -68.9743 35 -68.9743
36 -68.9743
E-fermi : 7.0772 XC(G=0): -10.7455 alpha+bet :-11.9591
spin component 1
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k-point 2 : 0.0000 0.4545 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.4091 0.0000
band No. band energies occupation
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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
-17.847 -0.010 0.001 -0.020 -0.001 4.023 0.005 -0.001
-0.010 -17.848 -0.011 -0.001 0.009 0.005 4.024 0.006
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-0.020 -0.001 -0.007 -17.855 -0.006 0.011 0.001 0.004
-0.001 0.009 0.004 -0.006 -17.858 0.001 -0.005 -0.002
4.023 0.005 -0.001 0.011 0.001 5.766 -0.002 0.000
0.005 4.024 0.006 0.001 -0.005 -0.002 5.766 -0.002
-0.001 0.006 4.038 0.004 -0.002 0.000 -0.002 5.765
0.011 0.001 0.004 4.029 0.003 -0.004 -0.000 -0.001
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0.013 -0.000 -0.007 -0.033 0.013 0.001 -0.000 -0.001
pseudopotential strength for first ion, spin component: 2
-17.847 -0.010 0.001 -0.020 -0.001 4.023 0.005 -0.001
-0.010 -17.848 -0.011 -0.001 0.009 0.005 4.024 0.006
0.001 -0.011 -17.870 -0.007 0.004 -0.001 0.006 4.038
-0.020 -0.001 -0.007 -17.855 -0.006 0.011 0.001 0.004
-0.001 0.009 0.004 -0.006 -17.858 0.001 -0.005 -0.002
4.023 0.005 -0.001 0.011 0.001 5.766 -0.002 0.000
0.005 4.024 0.006 0.001 -0.005 -0.002 5.766 -0.002
-0.001 0.006 4.038 0.004 -0.002 0.000 -0.002 5.765
0.011 0.001 0.004 4.029 0.003 -0.004 -0.000 -0.001
0.001 -0.005 -0.002 0.003 4.029 0.000 0.004 0.001
0.002 -0.005 0.004 -0.005 0.000 0.002 0.003 0.005
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0.008 -0.000 -0.004 -0.020 0.008 -0.001 -0.000 0.000
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0.013 -0.000 -0.007 -0.033 0.013 0.001 -0.000 -0.001
total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 20.4301: real time 20.4386
FORLOC: cpu time 0.0075: real time 0.0075
FORNL : cpu time 26.1361: real time 26.1550
FORCOR: cpu time 0.2307: real time 0.2324
FORHAR: cpu time 0.0143: real time 0.0145
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -8.29698
E6 (eV) : -4.7943
E8 (eV) : -3.5027
% E8 : 42.22
FORVDW: cpu time 0.4355: real time 0.4538
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.107E+03 0.737E+02 -.199E+03 -.112E+03 -.795E+02 0.213E+03 0.475E+01 0.536E+01 -.121E+02 0.708E+00 0.320E+00 -.169E+01
-.107E+03 0.737E+02 0.199E+03 0.112E+03 -.795E+02 -.213E+03 -.475E+01 0.536E+01 0.121E+02 -.708E+00 0.320E+00 0.169E+01
-.107E+03 0.737E+02 -.199E+03 0.112E+03 -.795E+02 0.213E+03 -.475E+01 0.536E+01 -.121E+02 -.708E+00 0.320E+00 -.169E+01
0.107E+03 0.737E+02 0.199E+03 -.112E+03 -.795E+02 -.213E+03 0.475E+01 0.536E+01 0.121E+02 0.708E+00 0.320E+00 0.169E+01
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0.107E+03 0.789E+02 -.189E+03 -.112E+03 -.844E+02 0.204E+03 0.497E+01 0.531E+01 -.119E+02 0.833E+00 0.241E+00 -.209E+01
0.107E+03 0.789E+02 0.189E+03 -.112E+03 -.844E+02 -.204E+03 0.497E+01 0.531E+01 0.119E+02 0.833E+00 0.241E+00 0.209E+01
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0.295E+00 -.149E+02 -.139E+03 -.692E+00 0.152E+02 0.152E+03 0.143E+01 0.276E+00 -.163E+02 -.919E+00 -.496E+00 0.326E+01
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0.986E+02 -.183E+02 0.756E+02 -.113E+03 0.235E+02 -.803E+02 0.141E+02 -.443E+01 0.603E+01 -.482E-01 -.232E+00 -.149E+01
0.986E+02 -.183E+02 -.756E+02 -.113E+03 0.235E+02 0.803E+02 0.141E+02 -.443E+01 -.603E+01 -.482E-01 -.232E+00 0.149E+01
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0.436E+02 -.880E+02 0.743E+02 -.522E+02 0.100E+03 -.797E+02 0.840E+01 -.113E+02 0.614E+01 0.139E-01 -.171E+00 -.856E+00
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0.436E+02 -.880E+02 -.743E+02 -.522E+02 0.100E+03 0.797E+02 0.840E+01 -.113E+02 -.614E+01 0.139E-01 -.171E+00 0.856E+00
-.952E+01 -.498E+01 -.136E+03 0.969E+01 0.470E+01 0.150E+03 0.691E+00 0.809E+00 -.164E+02 -.802E+00 -.466E+00 0.285E+01
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-.319E+01 -.144E+02 -.549E+02 0.342E+01 0.189E+02 0.600E+02 -.535E+00 -.450E+01 -.459E+01 0.151E+00 -.190E+00 -.597E+00
0.319E+01 -.144E+02 0.549E+02 -.342E+01 0.189E+02 -.600E+02 0.535E+00 -.450E+01 0.459E+01 -.151E+00 -.190E+00 0.597E+00
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0.319E+01 -.142E+02 -.557E+02 -.347E+01 0.186E+02 0.610E+02 0.560E+00 -.437E+01 -.469E+01 -.126E+00 -.180E+00 -.640E+00
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-----------------------------------------------------------------------------------------------
-.847E-10 0.638E+02 0.151E-05 -.373E-13 0.355E-14 0.249E-12 0.333E-14 -.584E+02 0.888E-15 0.784E-09 -.514E+01 0.392E-09
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13360 0.08675 1.27463 0.009109 -0.042748 0.314045
5.38257 2.84708 15.41446 -0.009109 -0.042748 -0.314045
2.62448 2.84708 1.27463 -0.009109 -0.042748 0.314045
2.89168 0.08675 15.41446 0.009109 -0.042748 -0.314045
5.38086 0.16099 7.06864 -0.008160 -0.014693 -0.288806
0.13530 2.92132 9.62045 0.008160 -0.014693 0.288806
2.89339 2.92132 7.06864 0.008160 -0.014693 -0.288806
2.62278 0.16099 9.62045 -0.008160 -0.014693 0.288806
2.73419 5.47528 4.16931 0.275244 -1.022933 -0.019299
2.78198 2.71495 12.51979 -0.275244 -1.022933 0.019299
0.02390 2.71495 4.16931 -0.275244 -1.022933 -0.019299
5.49227 5.47528 12.51979 0.275244 -1.022933 0.019299
5.06494 2.34824 5.95674 0.113442 0.074130 0.579979
0.45123 5.10857 10.73235 -0.113442 0.074130 -0.579979
3.20931 5.10857 5.95674 -0.113442 0.074130 0.579979
2.30686 2.34824 10.73235 0.113442 0.074130 -0.579979
1.50543 3.71203 4.51983 0.274737 0.560760 0.095955
4.01073 0.95170 12.16926 -0.274737 0.560760 -0.095955
1.25265 0.95170 4.51983 -0.274737 0.560760 0.095955
4.26351 3.71203 12.16926 0.274737 0.560760 -0.095955
4.34838 4.03731 3.82383 -0.109500 0.660353 -0.124248
1.16779 1.27698 12.86527 0.109500 0.660353 0.124248
3.92587 1.27698 3.82383 0.109500 0.660353 -0.124248
1.59030 4.03731 12.86527 -0.109500 0.660353 0.124248
5.09815 5.02868 14.31262 0.053068 0.056825 0.603636
0.41802 2.26835 2.37647 -0.053068 0.056825 -0.603636
3.17610 2.26835 14.31262 -0.053068 0.056825 0.603636
2.34006 5.02868 2.37647 0.053068 0.056825 -0.603636
4.08760 4.07965 0.03428 -0.150414 -0.140364 0.007030
1.42856 1.31932 16.65481 0.150414 -0.140364 -0.007030
4.18665 1.31932 0.03428 0.150414 -0.140364 0.007030
1.32952 4.07965 16.65481 -0.150414 -0.140364 -0.007030
4.18763 4.15666 8.37759 0.156086 -0.131329 0.005322
1.32853 1.39633 8.31151 -0.156086 -0.131329 -0.005322
4.08662 1.39633 8.37759 -0.156086 -0.131329 0.005322
1.42955 4.15666 8.31151 0.156086 -0.131329 -0.005322
-----------------------------------------------------------------------------------
total drift: 0.000000 0.265924 0.000002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -231.3496920640 eV
energy without entropy= -231.3146764452 energy(sigma->0) = -231.33802019
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3027: real time 0.3038
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8949.6116: real time 8953.6346
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 20.5 %
volume of typ 2: 7.2 %
volume of typ 3: 7.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.528 0.804 9.902 12.234
2 1.529 0.804 9.899 12.232
3 1.529 0.804 9.900 12.232
4 1.528 0.803 9.904 12.235
5 1.530 0.801 9.897 12.228
6 1.529 0.802 9.899 12.229
7 1.529 0.801 9.900 12.230
8 1.530 0.801 9.896 12.226
9 2.230 6.143 2.819 11.192
10 2.228 6.143 2.822 11.193
11 2.227 6.146 2.818 11.192
12 2.229 6.144 2.819 11.192
13 1.263 2.789 0.005 4.057
14 1.265 2.789 0.005 4.059
15 1.264 2.789 0.005 4.058
16 1.263 2.789 0.005 4.058
17 1.257 2.891 0.007 4.154
18 1.256 2.892 0.007 4.155
19 1.258 2.892 0.007 4.156
20 1.256 2.893 0.007 4.156
21 1.258 2.887 0.007 4.152
22 1.258 2.885 0.007 4.149
23 1.258 2.886 0.007 4.152
24 1.258 2.887 0.007 4.151
25 1.264 2.789 0.005 4.058
26 1.264 2.788 0.005 4.057
27 1.264 2.788 0.005 4.058
28 1.263 2.789 0.005 4.057
29 1.260 2.867 0.003 4.129
30 1.259 2.866 0.003 4.128
31 1.259 2.866 0.003 4.128
32 1.260 2.866 0.003 4.129
33 1.261 2.867 0.003 4.130
34 1.261 2.866 0.003 4.129
35 1.260 2.866 0.003 4.128
36 1.261 2.866 0.003 4.129
--------------------------------------------------
tot 51.39 99.35 90.59 241.33
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.001 -0.060 -0.062
2 -0.002 -0.001 -0.062 -0.064
3 -0.001 -0.001 -0.062 -0.064
4 -0.002 -0.001 -0.058 -0.061
5 -0.001 -0.001 -0.065 -0.068
6 -0.003 -0.000 -0.064 -0.067
7 -0.003 -0.001 -0.062 -0.066
8 -0.002 -0.001 -0.067 -0.070
9 -0.024 -0.069 -0.003 -0.096
10 -0.026 -0.069 -0.001 -0.095
11 -0.026 -0.067 -0.004 -0.097
12 -0.025 -0.069 -0.003 -0.097
13 -0.007 -0.004 -0.000 -0.010
14 -0.005 -0.003 -0.000 -0.008
15 -0.006 -0.003 -0.000 -0.009
16 -0.006 -0.003 -0.000 -0.009
17 -0.006 -0.005 -0.000 -0.011
18 -0.006 -0.004 -0.000 -0.010
19 -0.005 -0.004 -0.000 -0.009
20 -0.007 -0.003 -0.000 -0.009
21 -0.005 -0.003 -0.000 -0.008
22 -0.006 -0.005 -0.000 -0.011
23 -0.005 -0.004 -0.000 -0.009
24 -0.006 -0.003 -0.000 -0.009
25 -0.006 -0.003 -0.000 -0.009
26 -0.005 -0.004 -0.000 -0.009
27 -0.005 -0.003 -0.000 -0.008
28 -0.006 -0.003 -0.000 -0.009
29 -0.007 -0.002 0.000 -0.009
30 -0.008 -0.003 0.000 -0.011
31 -0.007 -0.003 0.000 -0.011
32 -0.007 -0.003 0.000 -0.010
33 -0.006 -0.002 0.000 -0.008
34 -0.006 -0.003 -0.000 -0.009
35 -0.007 -0.003 -0.000 -0.010
36 -0.006 -0.003 0.000 -0.009
--------------------------------------------------
tot -0.26 -0.36 -0.51 -1.13
total amount of memory used by VASP MPI-rank0 97536. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 3721. kBytes
fftplans : 1927. kBytes
grid : 1337. kBytes
one-center: 31. kBytes
wavefun : 60520. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 9011.802
User time (sec): 6120.434
System time (sec): 2891.368
Elapsed time (sec): 9016.460
Maximum memory used (kb): 212264.
Average memory used (kb): 0.
Minor page faults: 174737
Major page faults: 4
Voluntary context switches: 2322