Stage_1/CHARGES OUTCAR.out output for 1010: TiO2_Ana_sp
Status:
finished
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.09 07:28:00
running on 48 total cores
distrk: each k-point on 48 cores, 1 groups
distr: one band on NCORES_PER_BAND= 6 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0194 (will be added to EATOM!!)
POSCAR: TiO2_Ana_sp
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.250 0.250 0.500- 17 1.95 19 1.95 25 1.95 35 1.95 18 2.00 24 2.00
2 0.250 0.000 0.750- 18 1.95 20 1.95 28 1.95 34 1.95 19 2.00 21 2.00
3 0.000 0.000 0.000- 21 1.95 23 1.95 29 1.95 39 1.95 22 2.00 20 2.00
4 0.000 0.250 0.250- 22 1.95 24 1.95 32 1.95 38 1.95 23 2.00 17 2.00
5 0.750 0.250 0.500- 17 1.95 25 1.95 27 1.95 43 1.95 32 2.00 26 2.00
6 0.750 0.000 0.750- 20 1.95 26 1.95 28 1.95 42 1.95 29 2.00 27 2.00
7 0.500 0.000 0.000- 21 1.95 29 1.95 31 1.95 47 1.95 28 2.00 30 2.00
8 0.500 0.250 0.250- 24 1.95 30 1.95 32 1.95 46 1.95 25 2.00 31 2.00
9 0.250 0.750 0.500- 19 1.95 33 1.95 35 1.95 41 1.95 40 2.00 34 2.00
10 0.250 0.500 0.750- 18 1.95 34 1.95 36 1.95 44 1.95 37 2.00 35 2.00
11 0.000 0.500 0.000- 23 1.95 37 1.95 39 1.95 45 1.95 36 2.00 38 2.00
12 0.000 0.750 0.250- 22 1.95 38 1.95 40 1.95 48 1.95 33 2.00 39 2.00
13 0.750 0.750 0.500- 27 1.95 33 1.95 41 1.95 43 1.95 42 2.00 48 2.00
14 0.750 0.500 0.750- 26 1.95 36 1.95 42 1.95 44 1.95 43 2.00 45 2.00
15 0.500 0.500 0.000- 31 1.95 37 1.95 45 1.95 47 1.95 46 2.00 44 2.00
16 0.500 0.750 0.250- 30 1.95 40 1.95 46 1.95 48 1.95 47 2.00 41 2.00
17 0.000 0.250 0.458- 1 1.95 5 1.95 4 2.00
18 0.250 0.250 0.708- 2 1.95 10 1.95 1 2.00
19 0.250 0.000 0.542- 1 1.95 9 1.95 2 2.00
20 0.000 0.000 0.792- 2 1.95 6 1.95 3 2.00
21 0.250 0.000 0.958- 3 1.95 7 1.95 2 2.00
22 0.000 0.000 0.208- 4 1.95 12 1.95 3 2.00
23 0.000 0.250 0.042- 3 1.95 11 1.95 4 2.00
24 0.250 0.250 0.292- 4 1.95 8 1.95 1 2.00
25 0.500 0.250 0.458- 1 1.95 5 1.95 8 2.00
26 0.750 0.250 0.708- 6 1.95 14 1.95 5 2.00
27 0.750 0.000 0.542- 5 1.95 13 1.95 6 2.00
28 0.500 0.000 0.792- 2 1.95 6 1.95 7 2.00
29 0.750 0.000 0.958- 3 1.95 7 1.95 6 2.00
30 0.500 0.000 0.208- 8 1.95 16 1.95 7 2.00
31 0.500 0.250 0.042- 7 1.95 15 1.95 8 2.00
32 0.750 0.250 0.292- 4 1.95 8 1.95 5 2.00
33 0.000 0.750 0.458- 9 1.95 13 1.95 12 2.00
34 0.250 0.750 0.708- 2 1.95 10 1.95 9 2.00
35 0.250 0.500 0.542- 1 1.95 9 1.95 10 2.00
36 0.000 0.500 0.792- 10 1.95 14 1.95 11 2.00
37 0.250 0.500 0.958- 11 1.95 15 1.95 10 2.00
38 0.000 0.500 0.208- 4 1.95 12 1.95 11 2.00
39 0.000 0.750 0.042- 3 1.95 11 1.95 12 2.00
40 0.250 0.750 0.292- 12 1.95 16 1.95 9 2.00
41 0.500 0.750 0.458- 9 1.95 13 1.95 16 2.00
42 0.750 0.750 0.708- 6 1.95 14 1.95 13 2.00
43 0.750 0.500 0.542- 5 1.95 13 1.95 14 2.00
44 0.500 0.500 0.792- 10 1.95 14 1.95 15 2.00
45 0.750 0.500 0.958- 11 1.95 15 1.95 14 2.00
46 0.500 0.500 0.208- 8 1.95 16 1.95 15 2.00
47 0.500 0.750 0.042- 7 1.95 15 1.95 16 2.00
48 0.750 0.750 0.292- 12 1.95 16 1.95 13 2.00
LATTYP: Found a simple tetragonal cell.
ALAT = 7.6228579400
C/A-ratio = 1.2555696939
Lattice vectors:
A1 = ( 7.6228579400, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 7.6228579400, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 9.5710294100)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8114289700
C/A-ratio = 2.5111393877
Lattice vectors:
A1 = ( -1.9057144850, 1.9057144850, -4.7855147050)
A2 = ( 1.9057144850, -1.9057144850, -4.7855147050)
A3 = ( -1.9057144850, -1.9057144850, 4.7855147050)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8114289700
C/A-ratio = 2.5111393877
Lattice vectors:
A1 = ( -1.9057144850, 1.9057144850, -4.7855147050)
A2 = ( 1.9057144850, -1.9057144850, -4.7855147050)
A3 = ( -1.9057144850, -1.9057144850, 4.7855147050)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The magnetic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 63 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 2.000000
0.400000 0.000000 0.000000 2.000000
0.000000 0.200000 0.000000 2.000000
0.200000 0.200000 0.000000 2.000000
0.400000 0.200000 0.000000 2.000000
-0.400000 0.200000 0.000000 2.000000
-0.200000 0.200000 0.000000 2.000000
0.000000 0.400000 0.000000 2.000000
0.200000 0.400000 0.000000 2.000000
0.400000 0.400000 0.000000 2.000000
-0.400000 0.400000 0.000000 2.000000
-0.200000 0.400000 0.000000 2.000000
0.000000 0.000000 0.200000 2.000000
0.200000 0.000000 0.200000 2.000000
0.400000 0.000000 0.200000 2.000000
-0.400000 0.000000 0.200000 2.000000
-0.200000 0.000000 0.200000 2.000000
0.000000 0.200000 0.200000 2.000000
0.200000 0.200000 0.200000 2.000000
0.400000 0.200000 0.200000 2.000000
-0.400000 0.200000 0.200000 2.000000
-0.200000 0.200000 0.200000 2.000000
0.000000 0.400000 0.200000 2.000000
0.200000 0.400000 0.200000 2.000000
0.400000 0.400000 0.200000 2.000000
-0.400000 0.400000 0.200000 2.000000
-0.200000 0.400000 0.200000 2.000000
0.000000 -0.400000 0.200000 2.000000
0.200000 -0.400000 0.200000 2.000000
0.400000 -0.400000 0.200000 2.000000
-0.400000 -0.400000 0.200000 2.000000
-0.200000 -0.400000 0.200000 2.000000
0.000000 -0.200000 0.200000 2.000000
0.200000 -0.200000 0.200000 2.000000
0.400000 -0.200000 0.200000 2.000000
-0.400000 -0.200000 0.200000 2.000000
-0.200000 -0.200000 0.200000 2.000000
0.000000 0.000000 0.400000 2.000000
0.200000 0.000000 0.400000 2.000000
0.400000 0.000000 0.400000 2.000000
-0.400000 0.000000 0.400000 2.000000
-0.200000 0.000000 0.400000 2.000000
0.000000 0.200000 0.400000 2.000000
0.200000 0.200000 0.400000 2.000000
0.400000 0.200000 0.400000 2.000000
-0.400000 0.200000 0.400000 2.000000
-0.200000 0.200000 0.400000 2.000000
0.000000 0.400000 0.400000 2.000000
0.200000 0.400000 0.400000 2.000000
0.400000 0.400000 0.400000 2.000000
-0.400000 0.400000 0.400000 2.000000
-0.200000 0.400000 0.400000 2.000000
0.000000 -0.400000 0.400000 2.000000
0.200000 -0.400000 0.400000 2.000000
0.400000 -0.400000 0.400000 2.000000
-0.400000 -0.400000 0.400000 2.000000
-0.200000 -0.400000 0.400000 2.000000
0.000000 -0.200000 0.400000 2.000000
0.200000 -0.200000 0.400000 2.000000
0.400000 -0.200000 0.400000 2.000000
-0.400000 -0.200000 0.400000 2.000000
-0.200000 -0.200000 0.400000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026237 0.000000 0.000000 2.000000
0.052474 0.000000 0.000000 2.000000
0.000000 0.026237 0.000000 2.000000
0.026237 0.026237 0.000000 2.000000
0.052474 0.026237 0.000000 2.000000
-0.052474 0.026237 0.000000 2.000000
-0.026237 0.026237 0.000000 2.000000
0.000000 0.052474 0.000000 2.000000
0.026237 0.052474 0.000000 2.000000
0.052474 0.052474 0.000000 2.000000
-0.052474 0.052474 0.000000 2.000000
-0.026237 0.052474 0.000000 2.000000
0.000000 0.000000 0.020896 2.000000
0.026237 0.000000 0.020896 2.000000
0.052474 0.000000 0.020896 2.000000
-0.052474 0.000000 0.020896 2.000000
-0.026237 0.000000 0.020896 2.000000
0.000000 0.026237 0.020896 2.000000
0.026237 0.026237 0.020896 2.000000
0.052474 0.026237 0.020896 2.000000
-0.052474 0.026237 0.020896 2.000000
-0.026237 0.026237 0.020896 2.000000
0.000000 0.052474 0.020896 2.000000
0.026237 0.052474 0.020896 2.000000
0.052474 0.052474 0.020896 2.000000
-0.052474 0.052474 0.020896 2.000000
-0.026237 0.052474 0.020896 2.000000
0.000000 -0.052474 0.020896 2.000000
0.026237 -0.052474 0.020896 2.000000
0.052474 -0.052474 0.020896 2.000000
-0.052474 -0.052474 0.020896 2.000000
-0.026237 -0.052474 0.020896 2.000000
0.000000 -0.026237 0.020896 2.000000
0.026237 -0.026237 0.020896 2.000000
0.052474 -0.026237 0.020896 2.000000
-0.052474 -0.026237 0.020896 2.000000
-0.026237 -0.026237 0.020896 2.000000
0.000000 0.000000 0.041793 2.000000
0.026237 0.000000 0.041793 2.000000
0.052474 0.000000 0.041793 2.000000
-0.052474 0.000000 0.041793 2.000000
-0.026237 0.000000 0.041793 2.000000
0.000000 0.026237 0.041793 2.000000
0.026237 0.026237 0.041793 2.000000
0.052474 0.026237 0.041793 2.000000
-0.052474 0.026237 0.041793 2.000000
-0.026237 0.026237 0.041793 2.000000
0.000000 0.052474 0.041793 2.000000
0.026237 0.052474 0.041793 2.000000
0.052474 0.052474 0.041793 2.000000
-0.052474 0.052474 0.041793 2.000000
-0.026237 0.052474 0.041793 2.000000
0.000000 -0.052474 0.041793 2.000000
0.026237 -0.052474 0.041793 2.000000
0.052474 -0.052474 0.041793 2.000000
-0.052474 -0.052474 0.041793 2.000000
-0.026237 -0.052474 0.041793 2.000000
0.000000 -0.026237 0.041793 2.000000
0.026237 -0.026237 0.041793 2.000000
0.052474 -0.026237 0.041793 2.000000
-0.052474 -0.026237 0.041793 2.000000
-0.026237 -0.026237 0.041793 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 63 k-points in BZ NKDIM = 63 number of bands NBANDS= 232
number of dos NEDOS = 301 number of ions NIONS = 48
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 161020
dimension x,y,z NGX = 60 NGY = 60 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 160
support grid NGXF= 240 NGYF= 240 NGZF= 320
ions per type = 16 32
NGX,Y,Z is equivalent to a cutoff of 13.09, 13.09, 13.90 a.u.
NGXF,Y,Z is equivalent to a cutoff of 26.17, 26.17, 27.79 a.u.
Based on PREC, I would recommend the following setting:
dimension x,y,z NGX = 48 NGY = 48 NGZ = 56
SYSTEM = TiO2_Ana_sp
POSCAR = TiO2_Ana_sp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 1 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 550.0 eV 40.42 Ry 6.36 a.u. 14.58 14.58 18.30*2*pi/ulx,y,z
ENINI = 550.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 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 = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.133E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 47.88 16.00
Ionic Valenz
ZVAL = 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 384.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.59 78.19
Fermi-wavevector in a.u.,A,eV,Ry = 1.446951 2.734341 28.486069 2.093667
Thomas-Fermi vector in A = 2.564961
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 40
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 556.15
direct lattice vectors reciprocal lattice vectors
7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000
0.000000000 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000
0.000000000 0.000000000 9.571029410 0.000000000 0.000000000 0.104481969
length of vectors
7.622857940 7.622857940 9.571029410 0.131184394 0.131184394 0.104481969
old parameters found on file WAVECAR:
energy-cutoff : 550.00
volume of cell : 550.27
direct lattice vectors reciprocal lattice vectors
7.565100000 0.000000000 0.000000000 0.132185959 0.000000000 0.000000000
0.000000000 7.565100000 0.000000000 0.000000000 0.132185959 0.000000000
0.000000000 0.000000000 9.615000000 0.000000000 0.000000000 0.104004160
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.008
0.02623688 0.00000000 0.00000000 0.016
0.05247376 0.00000000 0.00000000 0.016
0.00000000 0.02623688 0.00000000 0.016
0.02623688 0.02623688 0.00000000 0.016
0.05247376 0.02623688 0.00000000 0.016
-0.05247376 0.02623688 0.00000000 0.016
-0.02623688 0.02623688 0.00000000 0.016
0.00000000 0.05247376 0.00000000 0.016
0.02623688 0.05247376 0.00000000 0.016
0.05247376 0.05247376 0.00000000 0.016
-0.05247376 0.05247376 0.00000000 0.016
-0.02623688 0.05247376 0.00000000 0.016
0.00000000 0.00000000 0.02089639 0.016
0.02623688 0.00000000 0.02089639 0.016
0.05247376 0.00000000 0.02089639 0.016
-0.05247376 0.00000000 0.02089639 0.016
-0.02623688 0.00000000 0.02089639 0.016
0.00000000 0.02623688 0.02089639 0.016
0.02623688 0.02623688 0.02089639 0.016
0.05247376 0.02623688 0.02089639 0.016
-0.05247376 0.02623688 0.02089639 0.016
-0.02623688 0.02623688 0.02089639 0.016
0.00000000 0.05247376 0.02089639 0.016
0.02623688 0.05247376 0.02089639 0.016
0.05247376 0.05247376 0.02089639 0.016
-0.05247376 0.05247376 0.02089639 0.016
-0.02623688 0.05247376 0.02089639 0.016
0.00000000 -0.05247376 0.02089639 0.016
0.02623688 -0.05247376 0.02089639 0.016
0.05247376 -0.05247376 0.02089639 0.016
-0.05247376 -0.05247376 0.02089639 0.016
-0.02623688 -0.05247376 0.02089639 0.016
0.00000000 -0.02623688 0.02089639 0.016
0.02623688 -0.02623688 0.02089639 0.016
0.05247376 -0.02623688 0.02089639 0.016
-0.05247376 -0.02623688 0.02089639 0.016
-0.02623688 -0.02623688 0.02089639 0.016
0.00000000 0.00000000 0.04179279 0.016
0.02623688 0.00000000 0.04179279 0.016
0.05247376 0.00000000 0.04179279 0.016
-0.05247376 0.00000000 0.04179279 0.016
-0.02623688 0.00000000 0.04179279 0.016
0.00000000 0.02623688 0.04179279 0.016
0.02623688 0.02623688 0.04179279 0.016
0.05247376 0.02623688 0.04179279 0.016
-0.05247376 0.02623688 0.04179279 0.016
-0.02623688 0.02623688 0.04179279 0.016
0.00000000 0.05247376 0.04179279 0.016
0.02623688 0.05247376 0.04179279 0.016
0.05247376 0.05247376 0.04179279 0.016
-0.05247376 0.05247376 0.04179279 0.016
-0.02623688 0.05247376 0.04179279 0.016
0.00000000 -0.05247376 0.04179279 0.016
0.02623688 -0.05247376 0.04179279 0.016
0.05247376 -0.05247376 0.04179279 0.016
-0.05247376 -0.05247376 0.04179279 0.016
-0.02623688 -0.05247376 0.04179279 0.016
0.00000000 -0.02623688 0.04179279 0.016
0.02623688 -0.02623688 0.04179279 0.016
0.05247376 -0.02623688 0.04179279 0.016
-0.05247376 -0.02623688 0.04179279 0.016
-0.02623688 -0.02623688 0.04179279 0.016
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.008
0.20000000 0.00000000 0.00000000 0.016
0.40000000 0.00000000 0.00000000 0.016
0.00000000 0.20000000 0.00000000 0.016
0.20000000 0.20000000 0.00000000 0.016
0.40000000 0.20000000 0.00000000 0.016
-0.40000000 0.20000000 0.00000000 0.016
-0.20000000 0.20000000 0.00000000 0.016
0.00000000 0.40000000 0.00000000 0.016
0.20000000 0.40000000 0.00000000 0.016
0.40000000 0.40000000 0.00000000 0.016
-0.40000000 0.40000000 0.00000000 0.016
-0.20000000 0.40000000 0.00000000 0.016
0.00000000 0.00000000 0.20000000 0.016
0.20000000 0.00000000 0.20000000 0.016
0.40000000 0.00000000 0.20000000 0.016
-0.40000000 0.00000000 0.20000000 0.016
-0.20000000 0.00000000 0.20000000 0.016
0.00000000 0.20000000 0.20000000 0.016
0.20000000 0.20000000 0.20000000 0.016
0.40000000 0.20000000 0.20000000 0.016
-0.40000000 0.20000000 0.20000000 0.016
-0.20000000 0.20000000 0.20000000 0.016
0.00000000 0.40000000 0.20000000 0.016
0.20000000 0.40000000 0.20000000 0.016
0.40000000 0.40000000 0.20000000 0.016
-0.40000000 0.40000000 0.20000000 0.016
-0.20000000 0.40000000 0.20000000 0.016
0.00000000 -0.40000000 0.20000000 0.016
0.20000000 -0.40000000 0.20000000 0.016
0.40000000 -0.40000000 0.20000000 0.016
-0.40000000 -0.40000000 0.20000000 0.016
-0.20000000 -0.40000000 0.20000000 0.016
0.00000000 -0.20000000 0.20000000 0.016
0.20000000 -0.20000000 0.20000000 0.016
0.40000000 -0.20000000 0.20000000 0.016
-0.40000000 -0.20000000 0.20000000 0.016
-0.20000000 -0.20000000 0.20000000 0.016
0.00000000 0.00000000 0.40000000 0.016
0.20000000 0.00000000 0.40000000 0.016
0.40000000 0.00000000 0.40000000 0.016
-0.40000000 0.00000000 0.40000000 0.016
-0.20000000 0.00000000 0.40000000 0.016
0.00000000 0.20000000 0.40000000 0.016
0.20000000 0.20000000 0.40000000 0.016
0.40000000 0.20000000 0.40000000 0.016
-0.40000000 0.20000000 0.40000000 0.016
-0.20000000 0.20000000 0.40000000 0.016
0.00000000 0.40000000 0.40000000 0.016
0.20000000 0.40000000 0.40000000 0.016
0.40000000 0.40000000 0.40000000 0.016
-0.40000000 0.40000000 0.40000000 0.016
-0.20000000 0.40000000 0.40000000 0.016
0.00000000 -0.40000000 0.40000000 0.016
0.20000000 -0.40000000 0.40000000 0.016
0.40000000 -0.40000000 0.40000000 0.016
-0.40000000 -0.40000000 0.40000000 0.016
-0.20000000 -0.40000000 0.40000000 0.016
0.00000000 -0.20000000 0.40000000 0.016
0.20000000 -0.20000000 0.40000000 0.016
0.40000000 -0.20000000 0.40000000 0.016
-0.40000000 -0.20000000 0.40000000 0.016
-0.20000000 -0.20000000 0.40000000 0.016
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.50000000
0.25000000 0.00000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 0.00000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.50000000 0.75000000
0.00000000 0.50000000 0.00000000
0.00000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.50000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.00000000 0.25000000 0.45845599
0.25000000 0.25000000 0.70845599
0.25000000 0.00000000 0.54154401
0.00000000 0.00000000 0.79154401
0.25000000 0.00000000 0.95845599
0.00000000 0.00000000 0.20845599
0.00000000 0.25000000 0.04154401
0.25000000 0.25000000 0.29154401
0.50000000 0.25000000 0.45845599
0.75000000 0.25000000 0.70845599
0.75000000 0.00000000 0.54154401
0.50000000 0.00000000 0.79154401
0.75000000 0.00000000 0.95845599
0.50000000 0.00000000 0.20845599
0.50000000 0.25000000 0.04154401
0.75000000 0.25000000 0.29154401
0.00000000 0.75000000 0.45845599
0.25000000 0.75000000 0.70845599
0.25000000 0.50000000 0.54154401
0.00000000 0.50000000 0.79154401
0.25000000 0.50000000 0.95845599
0.00000000 0.50000000 0.20845599
0.00000000 0.75000000 0.04154401
0.25000000 0.75000000 0.29154401
0.50000000 0.75000000 0.45845599
0.75000000 0.75000000 0.70845599
0.75000000 0.50000000 0.54154401
0.50000000 0.50000000 0.79154401
0.75000000 0.50000000 0.95845599
0.50000000 0.50000000 0.20845599
0.50000000 0.75000000 0.04154401
0.75000000 0.75000000 0.29154401
position of ions in cartesian coordinates (Angst):
1.90571449 1.90571449 4.78551470
1.90571449 0.00000000 7.17827206
0.00000000 0.00000000 0.00000000
0.00000000 1.90571449 2.39275735
5.71714346 1.90571449 4.78551470
5.71714346 0.00000000 7.17827206
3.81142897 0.00000000 0.00000000
3.81142897 1.90571449 2.39275735
1.90571449 5.71714346 4.78551470
1.90571449 3.81142897 7.17827206
0.00000000 3.81142897 0.00000000
0.00000000 5.71714346 2.39275735
5.71714346 5.71714346 4.78551470
5.71714346 3.81142897 7.17827206
3.81142897 3.81142897 0.00000000
3.81142897 5.71714346 2.39275735
0.00000000 1.90571449 4.38789576
1.90571449 1.90571449 6.78065312
1.90571449 0.00000000 5.18313365
0.00000000 0.00000000 7.57589100
1.90571449 0.00000000 9.17341047
0.00000000 0.00000000 1.99513841
0.00000000 1.90571449 0.39761894
1.90571449 1.90571449 2.79037629
3.81142897 1.90571449 4.38789576
5.71714346 1.90571449 6.78065312
5.71714346 0.00000000 5.18313365
3.81142897 0.00000000 7.57589100
5.71714346 0.00000000 9.17341047
3.81142897 0.00000000 1.99513841
3.81142897 1.90571449 0.39761894
5.71714346 1.90571449 2.79037629
0.00000000 5.71714346 4.38789576
1.90571449 5.71714346 6.78065312
1.90571449 3.81142897 5.18313365
0.00000000 3.81142897 7.57589100
1.90571449 3.81142897 9.17341047
0.00000000 3.81142897 1.99513841
0.00000000 5.71714346 0.39761894
1.90571449 5.71714346 2.79037629
3.81142897 5.71714346 4.38789576
5.71714346 5.71714346 6.78065312
5.71714346 3.81142897 5.18313365
3.81142897 3.81142897 7.57589100
5.71714346 3.81142897 9.17341047
3.81142897 3.81142897 1.99513841
3.81142897 5.71714346 0.39761894
5.71714346 5.71714346 2.79037629
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 16373
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 16335
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 16273
k-point 4 : 0.0000 0.2000 0.0000 plane waves: 16335
k-point 5 : 0.2000 0.2000 0.0000 plane waves: 16303
k-point 6 : 0.4000 0.2000 0.0000 plane waves: 16273
k-point 7 : -0.4000 0.2000 0.0000 plane waves: 16273
k-point 8 : -0.2000 0.2000 0.0000 plane waves: 16303
k-point 9 : 0.0000 0.4000 0.0000 plane waves: 16273
k-point 10 : 0.2000 0.4000 0.0000 plane waves: 16273
k-point 11 : 0.4000 0.4000 0.0000 plane waves: 16266
k-point 12 : -0.4000 0.4000 0.0000 plane waves: 16266
k-point 13 : -0.2000 0.4000 0.0000 plane waves: 16273
k-point 14 : 0.0000 0.0000 0.2000 plane waves: 16337
k-point 15 : 0.2000 0.0000 0.2000 plane waves: 16294
k-point 16 : 0.4000 0.0000 0.2000 plane waves: 16261
k-point 17 : -0.4000 0.0000 0.2000 plane waves: 16261
k-point 18 : -0.2000 0.0000 0.2000 plane waves: 16294
k-point 19 : 0.0000 0.2000 0.2000 plane waves: 16294
k-point 20 : 0.2000 0.2000 0.2000 plane waves: 16293
k-point 21 : 0.4000 0.2000 0.2000 plane waves: 16274
k-point 22 : -0.4000 0.2000 0.2000 plane waves: 16274
k-point 23 : -0.2000 0.2000 0.2000 plane waves: 16293
k-point 24 : 0.0000 0.4000 0.2000 plane waves: 16261
k-point 25 : 0.2000 0.4000 0.2000 plane waves: 16274
k-point 26 : 0.4000 0.4000 0.2000 plane waves: 16275
k-point 27 : -0.4000 0.4000 0.2000 plane waves: 16275
k-point 28 : -0.2000 0.4000 0.2000 plane waves: 16274
k-point 29 : 0.0000-0.4000 0.2000 plane waves: 16261
k-point 30 : 0.2000-0.4000 0.2000 plane waves: 16274
k-point 31 : 0.4000-0.4000 0.2000 plane waves: 16275
k-point 32 : -0.4000-0.4000 0.2000 plane waves: 16275
k-point 33 : -0.2000-0.4000 0.2000 plane waves: 16274
k-point 34 : 0.0000-0.2000 0.2000 plane waves: 16294
k-point 35 : 0.2000-0.2000 0.2000 plane waves: 16293
k-point 36 : 0.4000-0.2000 0.2000 plane waves: 16274
k-point 37 : -0.4000-0.2000 0.2000 plane waves: 16274
k-point 38 : -0.2000-0.2000 0.2000 plane waves: 16293
k-point 39 : 0.0000 0.0000 0.4000 plane waves: 16280
k-point 40 : 0.2000 0.0000 0.4000 plane waves: 16287
k-point 41 : 0.4000 0.0000 0.4000 plane waves: 16283
k-point 42 : -0.4000 0.0000 0.4000 plane waves: 16283
k-point 43 : -0.2000 0.0000 0.4000 plane waves: 16287
k-point 44 : 0.0000 0.2000 0.4000 plane waves: 16287
k-point 45 : 0.2000 0.2000 0.4000 plane waves: 16315
k-point 46 : 0.4000 0.2000 0.4000 plane waves: 16281
k-point 47 : -0.4000 0.2000 0.4000 plane waves: 16281
k-point 48 : -0.2000 0.2000 0.4000 plane waves: 16315
k-point 49 : 0.0000 0.4000 0.4000 plane waves: 16283
k-point 50 : 0.2000 0.4000 0.4000 plane waves: 16281
k-point 51 : 0.4000 0.4000 0.4000 plane waves: 16287
k-point 52 : -0.4000 0.4000 0.4000 plane waves: 16287
k-point 53 : -0.2000 0.4000 0.4000 plane waves: 16281
k-point 54 : 0.0000-0.4000 0.4000 plane waves: 16283
k-point 55 : 0.2000-0.4000 0.4000 plane waves: 16281
k-point 56 : 0.4000-0.4000 0.4000 plane waves: 16287
k-point 57 : -0.4000-0.4000 0.4000 plane waves: 16287
k-point 58 : -0.2000-0.4000 0.4000 plane waves: 16281
k-point 59 : 0.0000-0.2000 0.4000 plane waves: 16287
k-point 60 : 0.2000-0.2000 0.4000 plane waves: 16315
k-point 61 : 0.4000-0.2000 0.4000 plane waves: 16281
k-point 62 : -0.4000-0.2000 0.4000 plane waves: 16281
k-point 63 : -0.2000-0.2000 0.4000 plane waves: 16315
maximum and minimum number of plane-waves per node : 2752 2679
maximum number of plane-waves: 16373
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 18
IXMIN= -14 IYMIN= -14 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
NGX is ok and might be reduce to 60
NGY is ok and might be reduce to 60
NGZ is ok and might be reduce to 80
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 264712. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 51743. kBytes
fftplans : 8638. kBytes
grid : 8513. kBytes
one-center: 248. kBytes
wavefun : 165570. kBytes
INWAV: cpu time 29.1215: real time 29.2727
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 29 NGZ = 37
(NGX =120 NGY =120 NGZ =160)
gives a total of 31117 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 384.0000000 magnetization 3.3700000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 3573 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.216
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0026: real time 0.0041
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1880: real time 0.1941
SETDIJ: cpu time 0.6702: real time 0.6703
EDDAV: cpu time 273.1185: real time 273.1663
CHARGE: cpu time 7.4659: real time 7.4668
MIXING: cpu time 0.0088: real time 0.0090
--------------------------------------------
LOOP: cpu time 281.4514: real time 281.5065
eigenvalue-minimisations :100264
total energy-change (2. order) : 0.1333801E+04 (-0.1743856E+04)
number of electron 383.9999994 magnetization 1.8731292
augmentation part 118.2240664 magnetization 1.8734183
Broyden mixing:
rms(total) = 0.10864E+02 rms(broyden)= 0.10864E+02
rms(prec ) = 0.11195E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11748.65044015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1877.67529060
PAW double counting = 31322.54992921 -31066.75177964
entropy T*S EENTRO = -0.00501144
eigenvalues EBANDS = -3314.67209694
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1333.80095671 eV
energy without entropy = 1333.80596815 energy(sigma->0) = 1333.80346243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.1861: real time 0.6964
SETDIJ: cpu time 0.6341: real time 0.6351
EDDIAG: cpu time 35.3326: real time 35.4150
RMM-DIIS: cpu time 232.4196: real time 232.5945
ORTHCH: cpu time 4.0140: real time 4.0143
CHARGE: cpu time 7.5175: real time 7.5235
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 280.1139: real time 280.8891
eigenvalue-minimisations :104347
total energy-change (2. order) :-0.1348955E+04 (-0.1368760E+04)
number of electron 383.9999993 magnetization 1.0886915
augmentation part 110.6911459 magnetization 0.8383549
Broyden mixing:
rms(total) = 0.35590E+01 rms(broyden)= 0.35586E+01
rms(prec ) = 0.45167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
1.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11450.75911489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1870.90238401
PAW double counting = 40478.74527484 -40420.56761976
entropy T*S EENTRO = -0.02071847
eigenvalues EBANDS = -4757.10897267
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.15370188 eV
energy without entropy = -15.13298341 energy(sigma->0) = -15.14334265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.3443: real time 0.7269
SETDIJ: cpu time 0.6358: real time 0.6370
EDDIAG: cpu time 35.4311: real time 35.5052
RMM-DIIS: cpu time 228.3967: real time 228.6776
ORTHCH: cpu time 4.0054: real time 4.0057
CHARGE: cpu time 7.4547: real time 7.4568
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 276.2761: real time 277.0173
eigenvalue-minimisations :102144
total energy-change (2. order) :-0.1450018E+03 (-0.2766491E+03)
number of electron 383.9999994 magnetization 0.7123774
augmentation part 102.2741291 magnetization 0.8340647
Broyden mixing:
rms(total) = 0.11629E+01 rms(broyden)= 0.11623E+01
rms(prec ) = 0.14892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11271.80549316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1869.77817943
PAW double counting = 43074.06429707 -43091.42194215
entropy T*S EENTRO = -0.01669470
eigenvalues EBANDS = -5004.40890141
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.15548985 eV
energy without entropy = -160.13879515 energy(sigma->0) = -160.14714250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.1811: real time 0.1896
SETDIJ: cpu time 0.6354: real time 0.6355
EDDIAG: cpu time 35.4364: real time 35.4465
RMM-DIIS: cpu time 237.8547: real time 237.9687
ORTHCH: cpu time 3.9925: real time 3.9928
CHARGE: cpu time 7.5086: real time 7.5094
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 285.6166: real time 285.7503
eigenvalue-minimisations :105806
total energy-change (2. order) :-0.6376523E+02 (-0.1025674E+03)
number of electron 383.9999994 magnetization 0.6641800
augmentation part 93.6352716 magnetization 0.4857101
Broyden mixing:
rms(total) = 0.85305E+00 rms(broyden)= 0.85279E+00
rms(prec ) = 0.99691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
1.1336 1.1336 0.6447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11313.83811308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1871.06971150
PAW double counting = 44209.12063632 -44202.92102632
entropy T*S EENTRO = -0.01866810
eigenvalues EBANDS = -5050.98832511
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -223.92071971 eV
energy without entropy = -223.90205161 energy(sigma->0) = -223.91138566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.1848: real time 0.1942
SETDIJ: cpu time 0.6360: real time 0.6361
EDDIAG: cpu time 35.4594: real time 35.5087
RMM-DIIS: cpu time 248.0391: real time 248.4028
ORTHCH: cpu time 3.9930: real time 3.9961
CHARGE: cpu time 7.5282: real time 7.5370
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 295.8491: real time 296.2834
eigenvalue-minimisations :110575
total energy-change (2. order) :-0.4833224E+02 (-0.5891414E+02)
number of electron 383.9999994 magnetization 0.6593628
augmentation part 88.0597923 magnetization 0.3418571
Broyden mixing:
rms(total) = 0.96682E+00 rms(broyden)= 0.96673E+00
rms(prec ) = 0.11212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7581
1.1201 1.1201 0.5996 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11352.79533658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1872.72298993
PAW double counting = 44171.71661056 -44136.78979513
entropy T*S EENTRO = -0.02701867
eigenvalues EBANDS = -5090.73547011
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.25295493 eV
energy without entropy = -272.22593626 energy(sigma->0) = -272.23944560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1953: real time 0.2031
SETDIJ: cpu time 0.6354: real time 0.6363
EDDIAG: cpu time 35.3693: real time 35.4356
RMM-DIIS: cpu time 251.9748: real time 252.2900
ORTHCH: cpu time 3.9940: real time 3.9987
CHARGE: cpu time 7.5572: real time 7.5750
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 299.7331: real time 300.1458
eigenvalue-minimisations :112336
total energy-change (2. order) :-0.2414472E+02 (-0.2641669E+02)
number of electron 383.9999994 magnetization 0.5728499
augmentation part 83.3048151 magnetization 0.3000792
Broyden mixing:
rms(total) = 0.14466E+01 rms(broyden)= 0.14466E+01
rms(prec ) = 0.16658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8077
1.2789 1.2789 0.6507 0.6507 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11355.86671601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1872.96909275
PAW double counting = 44112.18693506 -44074.35272781
entropy T*S EENTRO = -0.02433774
eigenvalues EBANDS = -5114.96499000
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -296.39767869 eV
energy without entropy = -296.37334095 energy(sigma->0) = -296.38550982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1808: real time 0.1888
SETDIJ: cpu time 0.6336: real time 0.6342
EDDIAG: cpu time 35.4654: real time 35.5444
RMM-DIIS: cpu time 255.9182: real time 256.3300
ORTHCH: cpu time 3.9881: real time 3.9914
CHARGE: cpu time 7.4801: real time 7.4914
MIXING: cpu time 0.0074: real time 0.0074
--------------------------------------------
LOOP: cpu time 303.6737: real time 304.1876
eigenvalue-minimisations :113936
total energy-change (2. order) :-0.1034599E+02 (-0.1072193E+02)
number of electron 383.9999994 magnetization 0.3712757
augmentation part 80.2045430 magnetization 0.1347553
Broyden mixing:
rms(total) = 0.18902E+01 rms(broyden)= 0.18902E+01
rms(prec ) = 0.21803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9312
1.6040 1.6040 0.7059 0.7059 0.6907 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11377.66160367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1873.35207127
PAW double counting = 43747.02529292 -43711.50979687
entropy T*S EENTRO = -0.01962135
eigenvalues EBANDS = -5101.58507715
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.74366979 eV
energy without entropy = -306.72404844 energy(sigma->0) = -306.73385911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1811: real time 0.1893
SETDIJ: cpu time 0.6337: real time 0.6352
EDDIAG: cpu time 35.3992: real time 35.4616
RMM-DIIS: cpu time 255.5557: real time 255.8566
ORTHCH: cpu time 4.0015: real time 4.0068
CHARGE: cpu time 7.4799: real time 7.4874
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 303.2623: real time 303.6481
eigenvalue-minimisations :113849
total energy-change (2. order) :-0.4121410E+01 (-0.3576875E+01)
number of electron 383.9999994 magnetization 0.2139176
augmentation part 78.6496680 magnetization 0.0047067
Broyden mixing:
rms(total) = 0.23527E+01 rms(broyden)= 0.23527E+01
rms(prec ) = 0.26948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
2.0048 1.3944 0.8908 0.8908 0.6673 0.5733 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11400.92761788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1873.71303692
PAW double counting = 43510.14015901 -43490.58674173
entropy T*S EENTRO = -0.01638402
eigenvalues EBANDS = -5066.84259690
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.86507953 eV
energy without entropy = -310.84869551 energy(sigma->0) = -310.85688752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1806: real time 0.1889
SETDIJ: cpu time 0.6313: real time 0.6345
EDDIAG: cpu time 35.4649: real time 35.5362
RMM-DIIS: cpu time 256.2497: real time 256.6075
ORTHCH: cpu time 3.9949: real time 3.9954
CHARGE: cpu time 7.4991: real time 7.5003
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 304.0293: real time 304.4716
eigenvalue-minimisations :114120
total energy-change (2. order) :-0.2456397E+01 (-0.1372787E+01)
number of electron 383.9999994 magnetization 0.1007494
augmentation part 77.7884912 magnetization -0.1426314
Broyden mixing:
rms(total) = 0.27280E+01 rms(broyden)= 0.27280E+01
rms(prec ) = 0.31251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
2.2393 0.3073 1.1974 1.0078 1.0078 0.6253 0.6253 0.5084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11401.98460815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1873.23274480
PAW double counting = 43518.32712102 -43520.41991646
entropy T*S EENTRO = -0.01497455
eigenvalues EBANDS = -5046.11690795
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313.32147623 eV
energy without entropy = -313.30650168 energy(sigma->0) = -313.31398895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2460: real time 0.2541
SETDIJ: cpu time 0.6492: real time 0.6494
EDDIAG: cpu time 35.7844: real time 35.8012
RMM-DIIS: cpu time 257.1013: real time 257.1238
ORTHCH: cpu time 3.9995: real time 4.0001
CHARGE: cpu time 7.4781: real time 7.4792
MIXING: cpu time 0.0087: real time 0.0087
--------------------------------------------
LOOP: cpu time 305.2672: real time 305.3165
eigenvalue-minimisations :114419
total energy-change (2. order) :-0.1619182E+01 (-0.6640183E+00)
number of electron 383.9999994 magnetization -0.0829857
augmentation part 77.3153447 magnetization -0.2890583
Broyden mixing:
rms(total) = 0.30574E+01 rms(broyden)= 0.30574E+01
rms(prec ) = 0.35036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9985
2.5319 1.3084 1.3084 0.3100 1.1233 0.6830 0.6830 0.5765 0.4619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11393.36778986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1872.43139243
PAW double counting = 43603.15542574 -43628.89922053
entropy T*S EENTRO = -0.01394469
eigenvalues EBANDS = -5031.90158621
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -314.94065806 eV
energy without entropy = -314.92671337 energy(sigma->0) = -314.93368572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2446: real time 0.2533
SETDIJ: cpu time 0.6511: real time 0.6529
EDDIAG: cpu time 35.4614: real time 35.4714
RMM-DIIS: cpu time 246.7668: real time 246.8024
ORTHCH: cpu time 4.0460: real time 4.0478
CHARGE: cpu time 7.4947: real time 7.4960
MIXING: cpu time 0.0091: real time 0.0091
--------------------------------------------
LOOP: cpu time 294.6737: real time 294.7328
eigenvalue-minimisations :110618
total energy-change (2. order) :-0.2371600E+01 (-0.4414540E+00)
number of electron 383.9999994 magnetization -0.0472389
augmentation part 76.9822184 magnetization -0.2063186
Broyden mixing:
rms(total) = 0.35738E+01 rms(broyden)= 0.35738E+01
rms(prec ) = 0.41003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
2.4802 1.2783 1.2783 1.1181 0.6953 0.6953 0.5827 0.4624 0.3072 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11374.51300749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1870.90287897
PAW double counting = 43769.98320674 -43837.91833703
entropy T*S EENTRO = -0.01344629
eigenvalues EBANDS = -5009.40861775
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.31225777 eV
energy without entropy = -317.29881149 energy(sigma->0) = -317.30553463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1860: real time 0.1939
SETDIJ: cpu time 0.6358: real time 0.6358
EDDIAG: cpu time 35.1194: real time 35.1292
RMM-DIIS: cpu time 238.5162: real time 238.5520
ORTHCH: cpu time 4.0349: real time 4.0351
CHARGE: cpu time 7.5342: real time 7.5351
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 286.0348: real time 286.0897
eigenvalue-minimisations :106925
total energy-change (2. order) : 0.4025192E+00 (-0.1347601E+00)
number of electron 383.9999994 magnetization -0.1427052
augmentation part 76.9183548 magnetization -0.3155306
Broyden mixing:
rms(total) = 0.34781E+01 rms(broyden)= 0.34781E+01
rms(prec ) = 0.39917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
2.4873 1.2190 1.2190 0.8227 0.8227 1.1063 0.3107 0.6936 0.6936 0.5933
0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11379.72282861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1871.28920127
PAW double counting = 43737.13063276 -43794.72770094
entropy T*S EENTRO = -0.01299943
eigenvalues EBANDS = -5014.52110865
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -316.90973853 eV
energy without entropy = -316.89673910 energy(sigma->0) = -316.90323881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1819: real time 0.1904
SETDIJ: cpu time 0.6355: real time 0.6355
EDDIAG: cpu time 35.6086: real time 35.6207
RMM-DIIS: cpu time 230.4450: real time 230.4799
ORTHCH: cpu time 3.9860: real time 3.9864
CHARGE: cpu time 7.5671: real time 7.5681
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 278.4343: real time 278.4910
eigenvalue-minimisations :103243
total energy-change (2. order) :-0.2179055E+01 (-0.1410277E+00)
number of electron 383.9999994 magnetization 0.0356751
augmentation part 76.7341509 magnetization -0.1179260
Broyden mixing:
rms(total) = 0.38551E+01 rms(broyden)= 0.38551E+01
rms(prec ) = 0.44337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
1.7907 2.3972 1.3839 1.3839 0.3109 1.1101 0.5984 0.5984 0.6902 0.6902
0.6067 0.4488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11362.20964535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1869.95016729
PAW double counting = 43763.89210982 -43854.25613365
entropy T*S EENTRO = -0.01284655
eigenvalues EBANDS = -5000.10751025
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -319.08879362 eV
energy without entropy = -319.07594707 energy(sigma->0) = -319.08237034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1909: real time 0.1991
SETDIJ: cpu time 0.6335: real time 0.6335
EDDIAG: cpu time 35.5541: real time 35.5583
RMM-DIIS: cpu time 222.0883: real time 222.1045
ORTHCH: cpu time 3.9815: real time 3.9828
CHARGE: cpu time 7.5183: real time 7.5206
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 269.9765: real time 270.0087
eigenvalue-minimisations : 99609
total energy-change (2. order) : 0.3898688E+01 (-0.3268102E+00)
number of electron 383.9999994 magnetization 0.2943936
augmentation part 76.9080288 magnetization 0.1215717
Broyden mixing:
rms(total) = 0.30518E+01 rms(broyden)= 0.30518E+01
rms(prec ) = 0.35078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
4.8277 2.3985 1.6552 1.6552 0.3108 1.0445 0.8029 0.8029 0.8554 0.6209
0.6209 0.4842 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11402.16894823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1872.87899500
PAW double counting = 43715.73761530 -43733.27335136
entropy T*S EENTRO = -0.01257257
eigenvalues EBANDS = -5032.00690879
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.19010556 eV
energy without entropy = -315.17753299 energy(sigma->0) = -315.18381928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1794: real time 0.1875
SETDIJ: cpu time 0.6347: real time 0.6347
EDDIAG: cpu time 35.6730: real time 35.6810
RMM-DIIS: cpu time 205.8893: real time 205.9529
ORTHCH: cpu time 3.9872: real time 3.9879
CHARGE: cpu time 7.5269: real time 7.5296
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 253.9009: real time 253.9840
eigenvalue-minimisations : 92259
total energy-change (2. order) : 0.4205547E+01 (-0.1414763E+01)
number of electron 383.9999994 magnetization 0.3486696
augmentation part 77.3944426 magnetization 0.1365324
Broyden mixing:
rms(total) = 0.14649E+01 rms(broyden)= 0.14649E+01
rms(prec ) = 0.16595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
5.8967 2.0293 2.0293 0.3108 1.2793 1.2793 1.2660 0.8158 0.8158 0.6030
0.6030 0.5719 0.4392 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11491.54211395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1879.38657532
PAW double counting = 43649.91873193 -43517.44221014
entropy T*S EENTRO = -0.01203239
eigenvalues EBANDS = -5094.94857420
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.98455836 eV
energy without entropy = -310.97252598 energy(sigma->0) = -310.97854217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2579: real time 0.2659
SETDIJ: cpu time 0.6534: real time 0.6535
EDDIAG: cpu time 35.9755: real time 35.9877
RMM-DIIS: cpu time 232.4415: real time 232.4913
ORTHCH: cpu time 3.9919: real time 3.9922
CHARGE: cpu time 7.5993: real time 7.6003
MIXING: cpu time 0.0102: real time 0.0102
--------------------------------------------
LOOP: cpu time 280.9297: real time 281.0012
eigenvalue-minimisations :103463
total energy-change (2. order) : 0.4508426E+00 (-0.3187891E+00)
number of electron 383.9999994 magnetization 0.3780848
augmentation part 77.6078604 magnetization 0.1515333
Broyden mixing:
rms(total) = 0.83116E+00 rms(broyden)= 0.83114E+00
rms(prec ) = 0.93226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
6.3714 2.2150 2.2150 1.2305 1.2305 0.3108 1.1338 0.8493 0.8493 0.5988
0.5988 0.5555 0.4507 0.4507 0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11534.66409824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1882.26476232
PAW double counting = 43620.37862525 -43424.77656526
entropy T*S EENTRO = -0.01168864
eigenvalues EBANDS = -5117.37981627
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.53371576 eV
energy without entropy = -310.52202712 energy(sigma->0) = -310.52787144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1761: real time 0.1851
SETDIJ: cpu time 0.6358: real time 0.6358
EDDIAG: cpu time 35.8176: real time 35.8358
RMM-DIIS: cpu time 233.4894: real time 233.5340
ORTHCH: cpu time 3.9799: real time 3.9802
CHARGE: cpu time 7.5974: real time 7.5986
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 281.7066: real time 281.7798
eigenvalue-minimisations :104270
total energy-change (2. order) : 0.2963219E-01 (-0.9723760E-01)
number of electron 383.9999994 magnetization 0.3850103
augmentation part 77.7007533 magnetization 0.1575364
Broyden mixing:
rms(total) = 0.56789E+00 rms(broyden)= 0.56789E+00
rms(prec ) = 0.63248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
6.5866 2.2423 2.2423 0.3108 1.1699 1.1356 1.1356 0.9310 0.9310 0.5967
0.5967 0.5637 0.5637 0.5506 0.4298 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11554.47944717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.54787324
PAW double counting = 43602.62755549 -43380.39170814
entropy T*S EENTRO = -0.01191319
eigenvalues EBANDS = -5125.45150887
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.50408357 eV
energy without entropy = -310.49217038 energy(sigma->0) = -310.49812697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1795: real time 0.1876
SETDIJ: cpu time 0.6364: real time 0.6364
EDDIAG: cpu time 35.8593: real time 35.8631
RMM-DIIS: cpu time 235.1554: real time 235.2681
ORTHCH: cpu time 3.9647: real time 3.9815
CHARGE: cpu time 7.5414: real time 7.5817
MIXING: cpu time 0.0083: real time 0.0083
--------------------------------------------
LOOP: cpu time 283.3451: real time 283.5267
eigenvalue-minimisations :104856
total energy-change (2. order) :-0.5049699E-01 (-0.6395313E-01)
number of electron 383.9999994 magnetization 0.3909116
augmentation part 77.7205624 magnetization 0.1585817
Broyden mixing:
rms(total) = 0.45736E+00 rms(broyden)= 0.45735E+00
rms(prec ) = 0.50837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
6.9372 2.0975 2.0975 1.3824 1.3824 1.5950 0.3108 1.0514 1.0514 0.7202
0.7202 0.5877 0.5877 0.5661 0.4504 0.4288 0.3828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11564.68129946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1884.15067874
PAW double counting = 43598.60510784 -43364.27062532
entropy T*S EENTRO = -0.01197023
eigenvalues EBANDS = -5128.00153720
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.55458055 eV
energy without entropy = -310.54261032 energy(sigma->0) = -310.54859544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1777: real time 0.1855
SETDIJ: cpu time 0.6339: real time 0.6357
EDDIAG: cpu time 35.4973: real time 35.6951
RMM-DIIS: cpu time 217.6013: real time 217.9968
ORTHCH: cpu time 4.0596: real time 4.0662
CHARGE: cpu time 7.6175: real time 7.6341
MIXING: cpu time 0.0090: real time 0.0090
--------------------------------------------
LOOP: cpu time 265.5963: real time 266.2224
eigenvalue-minimisations : 97548
total energy-change (2. order) :-0.6526669E-01 (-0.6703434E-01)
number of electron 383.9999994 magnetization 0.4218145
augmentation part 77.7147522 magnetization 0.1815309
Broyden mixing:
rms(total) = 0.22890E+00 rms(broyden)= 0.22890E+00
rms(prec ) = 0.25547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
7.3966 2.2638 1.9912 1.9912 1.6131 1.6131 0.3108 0.9925 0.9925 0.7602
0.7602 0.6350 0.6350 0.6135 0.4820 0.4610 0.4061 0.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11588.94140577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1885.49453298
PAW double counting = 43610.65054988 -43349.85093317
entropy T*S EENTRO = -0.01187429
eigenvalues EBANDS = -5131.61578193
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.61984724 eV
energy without entropy = -310.60797295 energy(sigma->0) = -310.61391010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1749: real time 0.1842
SETDIJ: cpu time 0.6539: real time 0.6546
EDDIAG: cpu time 35.6598: real time 35.7363
RMM-DIIS: cpu time 210.9444: real time 211.2517
ORTHCH: cpu time 3.9763: real time 3.9795
CHARGE: cpu time 7.5341: real time 7.5499
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 258.9526: real time 259.3656
eigenvalue-minimisations : 94277
total energy-change (2. order) :-0.1172299E+00 (-0.1339601E+00)
number of electron 383.9999994 magnetization 0.3772718
augmentation part 77.7984943 magnetization 0.1331842
Broyden mixing:
rms(total) = 0.25896E+00 rms(broyden)= 0.25894E+00
rms(prec ) = 0.30678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
7.3207 2.2156 2.2156 2.0838 1.6638 1.6638 0.3108 0.9490 0.9490 0.8609
0.8609 0.6699 0.6699 0.5511 0.5378 0.5378 0.4539 0.3760 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11631.53088591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1888.24239733
PAW double counting = 43626.77419224 -43311.71109743
entropy T*S EENTRO = -0.01215762
eigenvalues EBANDS = -5146.15459079
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.73707711 eV
energy without entropy = -310.72491949 energy(sigma->0) = -310.73099830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.1779: real time 0.1855
SETDIJ: cpu time 0.6369: real time 0.6385
EDDIAG: cpu time 35.6044: real time 35.6799
RMM-DIIS: cpu time 205.3627: real time 205.9289
ORTHCH: cpu time 3.9732: real time 3.9774
CHARGE: cpu time 7.4770: real time 7.4938
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 253.2425: real time 253.9142
eigenvalue-minimisations : 91466
total energy-change (2. order) : 0.2395541E-01 (-0.1251483E-01)
number of electron 383.9999994 magnetization 0.2986702
augmentation part 77.7685060 magnetization 0.0680530
Broyden mixing:
rms(total) = 0.23717E+00 rms(broyden)= 0.23717E+00
rms(prec ) = 0.27694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
7.2034 2.7573 2.0476 2.0476 1.6307 1.6307 0.3108 1.0401 1.0401 0.9941
0.9941 0.7061 0.7061 0.6014 0.6014 0.5837 0.5100 0.4339 0.3690 0.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11633.86031504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1888.24579562
PAW double counting = 43647.17841291 -43332.94255461
entropy T*S EENTRO = -0.01220704
eigenvalues EBANDS = -5142.97731860
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71312170 eV
energy without entropy = -310.70091465 energy(sigma->0) = -310.70701818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1805: real time 0.1884
SETDIJ: cpu time 0.6334: real time 0.6354
EDDIAG: cpu time 35.6698: real time 35.7595
RMM-DIIS: cpu time 202.7528: real time 203.0407
ORTHCH: cpu time 4.0066: real time 4.0071
CHARGE: cpu time 7.4768: real time 7.4777
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 250.7309: real time 251.1199
eigenvalue-minimisations : 90614
total energy-change (2. order) : 0.3268531E-01 (-0.2729683E-01)
number of electron 383.9999994 magnetization 0.2924564
augmentation part 77.6948680 magnetization 0.0637826
Broyden mixing:
rms(total) = 0.52808E-01 rms(broyden)= 0.52797E-01
rms(prec ) = 0.58765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
7.2187 3.1221 1.9946 1.9946 1.6650 1.6650 0.3108 1.1046 1.1046 0.8954
0.8954 0.6461 0.6461 0.6930 0.6930 0.5903 0.5903 0.4549 0.4549 0.3686
0.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11622.95270414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.31839192
PAW double counting = 43672.18367119 -43376.62600482
entropy T*S EENTRO = -0.01235024
eigenvalues EBANDS = -5134.24650536
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.68043638 eV
energy without entropy = -310.66808615 energy(sigma->0) = -310.67426127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1772: real time 0.1847
SETDIJ: cpu time 0.6377: real time 0.6377
EDDIAG: cpu time 35.8276: real time 35.8349
RMM-DIIS: cpu time 197.8893: real time 197.9302
ORTHCH: cpu time 3.9844: real time 3.9847
CHARGE: cpu time 7.4915: real time 7.4925
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 246.0187: real time 246.0757
eigenvalue-minimisations : 88078
total energy-change (2. order) :-0.3687324E-02 (-0.2881729E-02)
number of electron 383.9999994 magnetization 0.2857559
augmentation part 77.7181948 magnetization 0.0599741
Broyden mixing:
rms(total) = 0.72320E-01 rms(broyden)= 0.72320E-01
rms(prec ) = 0.81560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
7.2112 3.0835 2.0452 2.0452 1.7386 1.7386 0.3108 1.1446 1.1446 1.0150
0.7787 0.7787 0.7217 0.7217 0.7351 0.5863 0.5863 0.5230 0.5230 0.4324
0.3675 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11623.92980389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.44587677
PAW double counting = 43675.42497994 -43376.88928991
entropy T*S EENTRO = -0.01234426
eigenvalues EBANDS = -5136.37860744
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.68412371 eV
energy without entropy = -310.67177945 energy(sigma->0) = -310.67795158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1819: real time 0.1895
SETDIJ: cpu time 0.6354: real time 0.6355
EDDIAG: cpu time 35.8265: real time 35.8287
RMM-DIIS: cpu time 219.4713: real time 219.6907
ORTHCH: cpu time 3.9781: real time 3.9848
CHARGE: cpu time 7.4862: real time 7.4927
MIXING: cpu time 0.0102: real time 0.0102
--------------------------------------------
LOOP: cpu time 267.5896: real time 267.8320
eigenvalue-minimisations : 98435
total energy-change (2. order) :-0.6829193E-02 (-0.4530154E-02)
number of electron 383.9999994 magnetization 0.2570974
augmentation part 77.7334905 magnetization 0.0350811
Broyden mixing:
rms(total) = 0.72277E-01 rms(broyden)= 0.72277E-01
rms(prec ) = 0.87739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
7.1548 2.9570 1.6880 1.6880 1.8995 1.8995 1.5586 0.3108 1.0382 1.0382
1.0908 0.8267 0.8267 0.6543 0.6543 0.6090 0.6090 0.6044 0.6044 0.4836
0.4381 0.3674 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11622.48726629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.40777911
PAW double counting = 43678.64566684 -43380.53512952
entropy T*S EENTRO = -0.01238240
eigenvalues EBANDS = -5137.36468571
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.69095290 eV
energy without entropy = -310.67857050 energy(sigma->0) = -310.68476170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1830: real time 0.1908
SETDIJ: cpu time 0.6350: real time 0.6356
EDDIAG: cpu time 35.7771: real time 35.8148
RMM-DIIS: cpu time 207.2064: real time 207.6646
ORTHCH: cpu time 4.0283: real time 4.0297
CHARGE: cpu time 7.5141: real time 7.5256
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 255.3564: real time 255.8734
eigenvalue-minimisations : 92058
total energy-change (2. order) : 0.1796132E-03 (-0.1209730E-01)
number of electron 383.9999994 magnetization 0.2555609
augmentation part 77.6845249 magnetization 0.0391355
Broyden mixing:
rms(total) = 0.49526E-01 rms(broyden)= 0.49521E-01
rms(prec ) = 0.59240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
7.1676 3.3295 2.0180 2.0180 1.8008 1.8008 0.3108 1.3602 1.1663 1.1663
0.9919 0.7965 0.7965 0.6260 0.6260 0.7938 0.7100 0.5798 0.5798 0.4800
0.4800 0.4337 0.3667 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11614.65448989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1886.79183607
PAW double counting = 43685.46303435 -43399.42840167
entropy T*S EENTRO = -0.01233233
eigenvalues EBANDS = -5132.50548488
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.69077329 eV
energy without entropy = -310.67844095 energy(sigma->0) = -310.68460712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1857: real time 0.1928
SETDIJ: cpu time 0.6379: real time 0.6380
EDDIAG: cpu time 35.7764: real time 35.8170
RMM-DIIS: cpu time 200.2260: real time 200.7162
ORTHCH: cpu time 3.9702: real time 3.9704
CHARGE: cpu time 7.4986: real time 7.5056
MIXING: cpu time 0.0126: real time 0.0126
--------------------------------------------
LOOP: cpu time 248.3074: real time 248.8526
eigenvalue-minimisations : 88579
total energy-change (2. order) : 0.8728868E-03 (-0.2467365E-02)
number of electron 383.9999994 magnetization 0.2542582
augmentation part 77.6993516 magnetization 0.0397924
Broyden mixing:
rms(total) = 0.22587E-01 rms(broyden)= 0.22587E-01
rms(prec ) = 0.26834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
7.1835 3.1217 2.3380 2.3380 1.8372 1.5584 1.5584 1.4182 1.4182 0.3108
0.9821 0.9821 0.7682 0.7682 0.6360 0.6360 0.5412 0.5412 0.6351 0.5824
0.5824 0.4913 0.4359 0.3673 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11616.03257215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1886.92168049
PAW double counting = 43685.46482128 -43396.48655868
entropy T*S EENTRO = -0.01238086
eigenvalues EBANDS = -5134.19995555
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.68990040 eV
energy without entropy = -310.67751954 energy(sigma->0) = -310.68370997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1797: real time 0.1877
SETDIJ: cpu time 0.6316: real time 0.6381
EDDIAG: cpu time 35.5472: real time 35.6480
RMM-DIIS: cpu time 206.3303: real time 207.0059
ORTHCH: cpu time 3.9571: real time 3.9580
CHARGE: cpu time 7.4817: real time 7.4837
MIXING: cpu time 0.0130: real time 0.0131
--------------------------------------------
LOOP: cpu time 254.1405: real time 254.9343
eigenvalue-minimisations : 91120
total energy-change (2. order) :-0.2392120E-02 (-0.3024483E-02)
number of electron 383.9999994 magnetization 0.2473874
augmentation part 77.7119086 magnetization 0.0328925
Broyden mixing:
rms(total) = 0.92375E-02 rms(broyden)= 0.92347E-02
rms(prec ) = 0.12505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
7.1807 3.5942 2.5785 2.5785 1.7114 1.7114 1.4732 1.4732 1.4285 0.3108
1.0060 1.0060 0.8234 0.8234 0.6906 0.6906 0.4809 0.4809 0.5920 0.5920
0.5883 0.5232 0.5029 0.4362 0.3672 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.50182094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04838762
PAW double counting = 43682.54383721 -43391.03429654
entropy T*S EENTRO = -0.01245627
eigenvalues EBANDS = -5135.39100866
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.69229252 eV
energy without entropy = -310.67983625 energy(sigma->0) = -310.68606438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1810: real time 0.1867
SETDIJ: cpu time 0.6360: real time 0.6362
EDDIAG: cpu time 35.6656: real time 35.7038
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 25
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25
RMM-DIIS: cpu time 206.9021: real time 207.0639
ORTHCH: cpu time 3.9718: real time 3.9728
CHARGE: cpu time 7.3999: real time 7.4022
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 254.7677: real time 254.9768
eigenvalue-minimisations : 91387
total energy-change (2. order) :-0.1318502E-02 (-0.1700549E-02)
number of electron 383.9999994 magnetization 0.2443898
augmentation part 77.7059903 magnetization 0.0307574
Broyden mixing:
rms(total) = 0.90666E-02 rms(broyden)= 0.90665E-02
rms(prec ) = 0.10265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
7.1762 3.8611 2.9377 2.9377 1.8047 1.8047 1.6036 1.6036 0.3108 1.1447
0.9614 0.9614 0.9711 0.9711 0.7390 0.7390 0.5365 0.5365 0.6521 0.6062
0.6062 0.5555 0.5555 0.4930 0.4356 0.3673 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.04678181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1886.99964422
PAW double counting = 43682.17889901 -43391.70132988
entropy T*S EENTRO = -0.01248244
eigenvalues EBANDS = -5134.76662520
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.69361102 eV
energy without entropy = -310.68112859 energy(sigma->0) = -310.68736980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1814: real time 0.1892
SETDIJ: cpu time 0.6355: real time 0.6357
EDDIAG: cpu time 35.5853: real time 35.6277
RMM-DIIS: cpu time 220.4562: real time 220.6260
ORTHCH: cpu time 3.9419: real time 3.9691
CHARGE: cpu time 7.4042: real time 7.4067
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 268.2169: real time 268.4669
eigenvalue-minimisations : 97810
total energy-change (2. order) :-0.1695829E-02 (-0.1650796E-02)
number of electron 383.9999994 magnetization 0.2444141
augmentation part 77.6996761 magnetization 0.0310496
Broyden mixing:
rms(total) = 0.12159E-01 rms(broyden)= 0.12158E-01
rms(prec ) = 0.14138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
7.1798 4.8939 2.8720 2.8720 1.7999 1.7999 1.6982 1.6982 0.3108 1.1529
1.0256 1.0256 0.9673 0.9673 0.7544 0.7544 0.6801 0.6801 0.5307 0.5307
0.5946 0.5946 0.5363 0.5006 0.5006 0.4361 0.3672 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11616.96125984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1886.97817727
PAW double counting = 43680.86557833 -43390.79907567
entropy T*S EENTRO = -0.01250790
eigenvalues EBANDS = -5134.42128411
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.69530685 eV
energy without entropy = -310.68279895 energy(sigma->0) = -310.68905290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2358: real time 0.2440
SETDIJ: cpu time 0.6498: real time 0.6499
EDDIAG: cpu time 35.2045: real time 35.2235
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 19
RMM-DIIS: cpu time 196.5779: real time 196.7002
ORTHCH: cpu time 4.0276: real time 4.0279
CHARGE: cpu time 7.4054: real time 7.4078
MIXING: cpu time 0.0153: real time 0.0153
--------------------------------------------
LOOP: cpu time 244.1163: real time 244.2686
eigenvalue-minimisations : 87605
total energy-change (2. order) :-0.1397108E-02 (-0.1458129E-02)
number of electron 383.9999994 magnetization 0.2440407
augmentation part 77.7036877 magnetization 0.0306228
Broyden mixing:
rms(total) = 0.24974E-02 rms(broyden)= 0.24968E-02
rms(prec ) = 0.28803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
7.1798 5.9461 3.1608 2.4791 1.8260 1.8260 1.7677 1.7677 0.3108 1.0929
1.0929 1.1367 0.9061 0.9061 0.8146 0.8146 0.6782 0.6782 0.5187 0.5187
0.6098 0.6098 0.5675 0.3672 0.3672 0.4848 0.4349 0.4457 0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.50957671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.02607751
PAW double counting = 43679.74199748 -43388.67486126
entropy T*S EENTRO = -0.01253640
eigenvalues EBANDS = -5134.92286965
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.69670396 eV
energy without entropy = -310.68416756 energy(sigma->0) = -310.69043576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1795: real time 0.1878
SETDIJ: cpu time 0.6346: real time 0.6347
EDDIAG: cpu time 35.5583: real time 35.5662
RMM-DIIS: cpu time 197.1666: real time 197.2591
ORTHCH: cpu time 3.9733: real time 3.9736
CHARGE: cpu time 7.4195: real time 7.4210
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 244.9454: real time 245.0559
eigenvalue-minimisations : 87466
total energy-change (2. order) :-0.1369209E-02 (-0.1292494E-02)
number of electron 383.9999994 magnetization 0.2443486
augmentation part 77.7034887 magnetization 0.0312361
Broyden mixing:
rms(total) = 0.30457E-02 rms(broyden)= 0.30454E-02
rms(prec ) = 0.35302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
7.1798 6.8056 3.1811 2.4220 1.8311 1.8311 1.7938 1.7938 0.3108 1.1208
1.1208 1.0872 0.8048 0.8048 0.8350 0.8350 0.7716 0.7037 0.5273 0.5273
0.6118 0.6118 0.5476 0.5476 0.5608 0.4916 0.4916 0.4361 0.3672 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11618.03485292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.05645445
PAW double counting = 43679.91175204 -43388.29331355
entropy T*S EENTRO = -0.01252835
eigenvalues EBANDS = -5134.98064989
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.69807317 eV
energy without entropy = -310.68554482 energy(sigma->0) = -310.69180899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1785: real time 0.1862
SETDIJ: cpu time 0.6350: real time 0.6350
EDDIAG: cpu time 35.5841: real time 35.5862
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 19
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 172.7240: real time 172.7637
ORTHCH: cpu time 3.9897: real time 3.9900
CHARGE: cpu time 7.3008: real time 7.3022
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 220.4263: real time 220.4775
eigenvalue-minimisations : 75680
total energy-change (2. order) :-0.1322750E-02 (-0.1237469E-02)
number of electron 383.9999994 magnetization 0.2457766
augmentation part 77.7036143 magnetization 0.0331044
Broyden mixing:
rms(total) = 0.52708E-02 rms(broyden)= 0.52707E-02
rms(prec ) = 0.60330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
7.1774 4.0991 3.5349 2.0454 1.8289 1.8289 2.0025 1.8241 1.8241 0.3108
1.3905 1.1454 1.1454 0.8521 0.8521 0.8713 0.8713 0.7302 0.7302 0.5277
0.5277 0.5878 0.5878 0.6004 0.6004 0.3672 0.3672 0.4363 0.4960 0.4960
0.4808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11618.23935507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.06887930
PAW double counting = 43679.63023000 -43387.77471246
entropy T*S EENTRO = -0.01251140
eigenvalues EBANDS = -5135.02699136
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.69939592 eV
energy without entropy = -310.68688452 energy(sigma->0) = -310.69314022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1800: real time 0.1872
SETDIJ: cpu time 0.6351: real time 0.6351
EDDIAG: cpu time 35.5333: real time 35.5387
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
RMM-DIIS: cpu time 187.6630: real time 187.6923
ORTHCH: cpu time 3.9811: real time 3.9829
CHARGE: cpu time 7.3007: real time 7.3068
MIXING: cpu time 0.0129: real time 0.0129
--------------------------------------------
LOOP: cpu time 235.3061: real time 235.3559
eigenvalue-minimisations : 83055
total energy-change (2. order) :-0.1165187E-02 (-0.1144714E-02)
number of electron 383.9999994 magnetization 0.2448127
augmentation part 77.7030891 magnetization 0.0318919
Broyden mixing:
rms(total) = 0.76012E-02 rms(broyden)= 0.76012E-02
rms(prec ) = 0.97957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
7.1780 5.5079 3.3983 1.8376 1.8376 1.9301 1.9301 1.6924 1.6924 0.3108
1.1217 1.1217 0.8839 0.8839 0.9485 0.4963 0.4963 0.7630 0.7630 0.7177
0.5281 0.5281 0.6041 0.6041 0.6087 0.5805 0.4971 0.4971 0.3672 0.3672
0.4343 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.86224049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04446601
PAW double counting = 43680.31166016 -43388.94776333
entropy T*S EENTRO = -0.01251259
eigenvalues EBANDS = -5134.88923594
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70056111 eV
energy without entropy = -310.68804851 energy(sigma->0) = -310.69430481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1791: real time 0.1870
SETDIJ: cpu time 0.6338: real time 0.6338
EDDIAG: cpu time 35.4961: real time 35.5013
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 26
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
RMM-DIIS: cpu time 163.9377: real time 163.9805
ORTHCH: cpu time 3.9806: real time 3.9817
CHARGE: cpu time 7.3190: real time 7.3238
MIXING: cpu time 0.0143: real time 0.0143
--------------------------------------------
LOOP: cpu time 211.5607: real time 211.6225
eigenvalue-minimisations : 71922
total energy-change (2. order) :-0.1041217E-02 (-0.1028354E-02)
number of electron 383.9999994 magnetization 0.2441365
augmentation part 77.7023610 magnetization 0.0317108
Broyden mixing:
rms(total) = 0.69403E-02 rms(broyden)= 0.69403E-02
rms(prec ) = 0.91946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
7.1781 6.9051 3.2993 1.8172 1.8172 1.9383 1.9383 1.9295 1.5507 0.3108
1.1491 1.1491 1.0504 0.7988 0.7988 0.8795 0.8795 0.7600 0.7600 0.5298
0.5298 0.6031 0.6031 0.6156 0.6156 0.5780 0.4973 0.4973 0.4864 0.4361
0.3672 0.3672 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.86608908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04351747
PAW double counting = 43680.35175779 -43389.03584635
entropy T*S EENTRO = -0.01251283
eigenvalues EBANDS = -5134.83749439
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70160232 eV
energy without entropy = -310.68908949 energy(sigma->0) = -310.69534591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1760: real time 0.1839
SETDIJ: cpu time 0.6356: real time 0.6359
EDDIAG: cpu time 35.4212: real time 35.4316
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 165.3659: real time 165.4174
ORTHCH: cpu time 3.9612: real time 3.9620
CHARGE: cpu time 7.2708: real time 7.2734
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 212.8433: real time 212.9169
eigenvalue-minimisations : 72480
total energy-change (2. order) :-0.9775110E-03 (-0.9673846E-03)
number of electron 383.9999994 magnetization 0.2445220
augmentation part 77.7019697 magnetization 0.0322921
Broyden mixing:
rms(total) = 0.71782E-02 rms(broyden)= 0.71782E-02
rms(prec ) = 0.94881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
7.1781 6.5148 3.2979 1.8185 1.8185 1.9311 1.9311 1.9475 1.4934 1.1473
1.1473 0.3108 1.0669 0.8775 0.8775 0.7421 0.7421 0.2833 0.7623 0.7623
0.5302 0.5302 0.6100 0.6100 0.6034 0.5787 0.5787 0.5247 0.5247 0.4895
0.4360 0.3672 0.3672 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.83883338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04067013
PAW double counting = 43680.39771271 -43389.14324567
entropy T*S EENTRO = -0.01251995
eigenvalues EBANDS = -5134.80142875
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70257983 eV
energy without entropy = -310.69005988 energy(sigma->0) = -310.69631986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1779: real time 0.1864
SETDIJ: cpu time 0.6354: real time 0.6357
EDDIAG: cpu time 35.4799: real time 35.4953
RMM-DIIS: cpu time 131.6524: real time 131.6875
ORTHCH: cpu time 3.9745: real time 3.9755
CHARGE: cpu time 7.2472: real time 7.2494
MIXING: cpu time 0.0138: real time 0.0138
--------------------------------------------
LOOP: cpu time 179.1809: real time 179.2435
eigenvalue-minimisations : 56688
total energy-change (2. order) :-0.9900433E-03 (-0.9377232E-03)
number of electron 383.9999994 magnetization 0.2436340
augmentation part 77.7020412 magnetization 0.0312121
Broyden mixing:
rms(total) = 0.10184E-01 rms(broyden)= 0.10184E-01
rms(prec ) = 0.13489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
7.1781 7.2062 3.2228 2.2436 1.8129 1.8129 1.9139 1.9139 0.3108 1.2956
1.2956 1.0842 1.0842 0.9192 0.9192 0.8736 0.8736 0.7484 0.7484 0.5365
0.5365 0.6405 0.6405 0.5804 0.5804 0.5768 0.5768 0.5028 0.4858 0.4358
0.3672 0.3672 0.4340 0.4340 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.86807521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04229178
PAW double counting = 43680.32003847 -43389.03173148
entropy T*S EENTRO = -0.01253063
eigenvalues EBANDS = -5134.80862788
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70356988 eV
energy without entropy = -310.69103925 energy(sigma->0) = -310.69730456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1786: real time 0.1866
SETDIJ: cpu time 0.6356: real time 0.6359
EDDIAG: cpu time 35.3069: real time 35.3333
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 15
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 158.2258: real time 158.3359
ORTHCH: cpu time 3.9718: real time 3.9727
CHARGE: cpu time 7.2376: real time 7.2397
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 205.5702: real time 205.7180
eigenvalue-minimisations : 69119
total energy-change (2. order) :-0.8704894E-03 (-0.8698411E-03)
number of electron 383.9999994 magnetization 0.2435906
augmentation part 77.7017712 magnetization 0.0312643
Broyden mixing:
rms(total) = 0.10708E-01 rms(broyden)= 0.10708E-01
rms(prec ) = 0.14282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
7.1782 7.2588 3.2205 2.2654 1.9192 1.9192 1.8132 1.8132 0.3108 1.2755
1.2755 0.9820 0.9820 1.0754 1.0754 0.8665 0.8665 0.7472 0.7472 0.5035
0.5035 0.5406 0.5406 0.6441 0.6441 0.5698 0.5698 0.5860 0.5860 0.5072
0.4901 0.4358 0.3672 0.3672 0.1074 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.79688486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.03734741
PAW double counting = 43680.37327079 -43389.18589536
entropy T*S EENTRO = -0.01254190
eigenvalues EBANDS = -5134.77480153
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70444037 eV
energy without entropy = -310.69189847 energy(sigma->0) = -310.69816942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1814: real time 0.1897
SETDIJ: cpu time 0.6353: real time 0.6355
EDDIAG: cpu time 35.2682: real time 35.2776
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 25
RMM-DIIS: cpu time 128.3936: real time 128.4231
ORTHCH: cpu time 3.9756: real time 3.9764
CHARGE: cpu time 7.2759: real time 7.2779
MIXING: cpu time 0.0150: real time 0.0150
--------------------------------------------
LOOP: cpu time 175.7450: real time 175.7952
eigenvalue-minimisations : 54796
total energy-change (2. order) :-0.8731402E-03 (-0.8472757E-03)
number of electron 383.9999994 magnetization 0.2435129
augmentation part 77.7017520 magnetization 0.0310380
Broyden mixing:
rms(total) = 0.12573E-01 rms(broyden)= 0.12573E-01
rms(prec ) = 0.16828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
7.1782 7.3954 3.2195 2.2527 1.8135 1.8135 1.9120 1.9120 1.2977 1.2977
0.3108 1.0670 1.0670 0.9101 0.9101 0.8662 0.8662 0.2137 0.7417 0.7417
0.5529 0.5529 0.5398 0.5398 0.6545 0.6545 0.5568 0.5568 0.5733 0.5733
0.5072 0.4868 0.4359 0.3672 0.3672 0.1953 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.78596073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.03662801
PAW double counting = 43680.40890004 -43389.23395075
entropy T*S EENTRO = -0.01255717
eigenvalues EBANDS = -5134.77343798
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70531351 eV
energy without entropy = -310.69275634 energy(sigma->0) = -310.69903492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1764: real time 0.1858
SETDIJ: cpu time 0.6343: real time 0.6345
EDDIAG: cpu time 35.2735: real time 35.2891
RMM-DIIS: cpu time 123.5361: real time 123.5703
ORTHCH: cpu time 3.9740: real time 3.9750
CHARGE: cpu time 7.2595: real time 7.2619
MIXING: cpu time 0.0155: real time 0.0155
--------------------------------------------
LOOP: cpu time 170.8694: real time 170.9321
eigenvalue-minimisations : 51045
total energy-change (2. order) :-0.8503534E-03 (-0.8182385E-03)
number of electron 383.9999994 magnetization 0.2429487
augmentation part 77.7018166 magnetization 0.0303041
Broyden mixing:
rms(total) = 0.14515E-01 rms(broyden)= 0.14515E-01
rms(prec ) = 0.19521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
9.0350 7.1784 3.2614 2.0692 1.8119 1.8119 1.8661 1.8661 1.5452 1.5452
1.2152 1.2152 0.3108 1.0129 1.0129 0.8701 0.8701 0.7209 0.7209 0.7435
0.2764 0.2764 0.5293 0.5293 0.6051 0.6051 0.5819 0.5132 0.5132 0.5337
0.4836 0.4361 0.3672 0.3672 0.4484 0.4484 0.2512 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.79063952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.03696718
PAW double counting = 43680.38216575 -43389.20215295
entropy T*S EENTRO = -0.01257323
eigenvalues EBANDS = -5134.77499617
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70616386 eV
energy without entropy = -310.69359063 energy(sigma->0) = -310.69987725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1777: real time 0.1857
SETDIJ: cpu time 0.6346: real time 0.6347
EDDIAG: cpu time 35.3570: real time 35.3654
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 18
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM-DIIS: cpu time 184.6745: real time 184.7124
ORTHCH: cpu time 4.0042: real time 4.0048
CHARGE: cpu time 7.2737: real time 7.2754
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 232.1365: real time 232.1931
eigenvalue-minimisations : 81731
total energy-change (2. order) :-0.7520828E-03 (-0.7871206E-03)
number of electron 383.9999994 magnetization 0.2428412
augmentation part 77.7025332 magnetization 0.0302072
Broyden mixing:
rms(total) = 0.13832E-01 rms(broyden)= 0.13832E-01
rms(prec ) = 0.18715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
9.5385 7.1784 3.3488 2.1143 2.1143 1.8073 1.8073 1.8592 1.8592 1.2131
1.2131 1.2396 0.3108 1.0078 1.0078 0.8887 0.8887 0.8040 0.7292 0.7292
0.4467 0.4467 0.5276 0.5276 0.5997 0.5997 0.6139 0.5482 0.5482 0.4962
0.4962 0.4358 0.3672 0.3672 0.3991 0.3991 0.2462 0.2462 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.84487911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04274779
PAW double counting = 43680.23199595 -43388.92813421
entropy T*S EENTRO = -0.01258970
eigenvalues EBANDS = -5134.85112174
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70691594 eV
energy without entropy = -310.69432624 energy(sigma->0) = -310.70062109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2237
SETDIJ: cpu time 0.6462: real time 0.6465
EDDIAG: cpu time 36.2925: real time 36.3030
RMM-DIIS: cpu time 129.4457: real time 129.4536
ORTHCH: cpu time 3.9764: real time 3.9767
CHARGE: cpu time 7.2915: real time 7.2925
MIXING: cpu time 0.0161: real time 0.0161
--------------------------------------------
LOOP: cpu time 177.8848: real time 177.9121
eigenvalue-minimisations : 55174
total energy-change (2. order) :-0.7834655E-03 (-0.7690445E-03)
number of electron 383.9999994 magnetization 0.2427943
augmentation part 77.7025879 magnetization 0.0300160
Broyden mixing:
rms(total) = 0.15246E-01 rms(broyden)= 0.15246E-01
rms(prec ) = 0.20745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
10.5954 7.1784 3.2920 2.3273 1.9963 1.9963 1.8003 1.8003 1.9178 1.4345
1.2112 1.2112 0.3108 0.9458 0.9458 0.8712 0.8712 0.8662 0.5811 0.5811
0.7428 0.7428 0.6262 0.6262 0.5257 0.5257 0.6196 0.5851 0.5851 0.5452
0.4862 0.4271 0.4271 0.4379 0.4181 0.3673 0.3673 0.2290 0.2290 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.78344715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.03968752
PAW double counting = 43679.99362968 -43388.76126681
entropy T*S EENTRO = -0.01260568
eigenvalues EBANDS = -5134.83876204
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70769941 eV
energy without entropy = -310.69509373 energy(sigma->0) = -310.70139657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1749: real time 0.1823
SETDIJ: cpu time 0.6354: real time 0.6355
EDDIAG: cpu time 35.2984: real time 35.3068
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
RMM-DIIS: cpu time 139.6900: real time 139.7004
ORTHCH: cpu time 3.9789: real time 3.9796
CHARGE: cpu time 7.3051: real time 7.3063
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 187.0984: real time 187.1266
eigenvalue-minimisations : 60266
total energy-change (2. order) :-0.7829595E-03 (-0.7613712E-03)
number of electron 383.9999994 magnetization 0.2427642
augmentation part 77.7023936 magnetization 0.0297812
Broyden mixing:
rms(total) = 0.16965E-01 rms(broyden)= 0.16965E-01
rms(prec ) = 0.23064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
10.5993 7.1784 3.2882 2.3430 1.9987 1.9987 1.8000 1.8000 1.9101 1.4354
1.2107 1.2107 0.3108 0.9463 0.9463 0.8693 0.8693 0.5925 0.5925 0.8643
0.7426 0.7426 0.6271 0.6271 0.5257 0.5257 0.6205 0.5840 0.5840 0.0446
0.2281 0.2281 0.5451 0.4864 0.4304 0.4304 0.4375 0.3673 0.3673 0.4116
0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.75501309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.03753826
PAW double counting = 43679.96894357 -43388.77856331
entropy T*S EENTRO = -0.01262200
eigenvalues EBANDS = -5134.82383088
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70848237 eV
energy without entropy = -310.69586037 energy(sigma->0) = -310.70217137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1818: real time 0.1902
SETDIJ: cpu time 0.6336: real time 0.6337
EDDIAG: cpu time 35.3524: real time 35.3561
RMM-DIIS: cpu time 128.9749: real time 128.9824
ORTHCH: cpu time 4.0041: real time 4.0044
CHARGE: cpu time 7.3164: real time 7.3176
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 176.4800: real time 176.5009
eigenvalue-minimisations : 53807
total energy-change (2. order) :-0.7868760E-03 (-0.7495321E-03)
number of electron 383.9999994 magnetization 0.2427187
augmentation part 77.7024140 magnetization 0.0294729
Broyden mixing:
rms(total) = 0.19037E-01 rms(broyden)= 0.19037E-01
rms(prec ) = 0.25929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
11.2692 7.1784 3.2908 2.3360 2.1316 2.0109 2.0109 1.7983 1.7983 1.4006
1.2133 1.2133 0.3108 0.9845 0.9845 0.7300 0.7300 0.8461 0.8461 0.8739
0.7490 0.7490 0.6229 0.6229 0.5274 0.5274 0.5807 0.5807 0.5854 0.5247
0.4641 0.4641 0.4347 0.3673 0.3673 0.4220 0.4220 0.3616 0.3616 0.2480
0.2480 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.76552033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.03826507
PAW double counting = 43679.97470745 -43388.77101982
entropy T*S EENTRO = -0.01263924
eigenvalues EBANDS = -5134.82812744
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.70926924 eV
energy without entropy = -310.69663000 energy(sigma->0) = -310.70294962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1814: real time 0.1908
SETDIJ: cpu time 0.6341: real time 0.6341
EDDIAG: cpu time 35.4209: real time 35.4247
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 22
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 6
RMM-DIIS: cpu time 145.1116: real time 145.1219
ORTHCH: cpu time 3.9865: real time 3.9868
CHARGE: cpu time 7.3139: real time 7.3148
MIXING: cpu time 0.0185: real time 0.0185
--------------------------------------------
LOOP: cpu time 192.6669: real time 192.6916
eigenvalue-minimisations : 62711
total energy-change (2. order) :-0.7484540E-03 (-0.7427809E-03)
number of electron 383.9999994 magnetization 0.2426978
augmentation part 77.7024473 magnetization 0.0292095
Broyden mixing:
rms(total) = 0.20215E-01 rms(broyden)= 0.20215E-01
rms(prec ) = 0.27637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
11.5883 7.1784 3.2702 2.4683 2.0242 2.0242 1.7994 1.7994 1.8373 1.5531
1.2318 1.2318 0.3108 0.8597 0.8597 0.9988 0.9988 0.8378 0.8378 0.8539
0.7455 0.7455 0.4685 0.4685 0.6314 0.6314 0.5268 0.5268 0.5904 0.5904
0.5960 0.2409 0.2409 0.5331 0.4805 0.4805 0.4354 0.3673 0.3673 0.4009
0.4009 0.1898 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.76513130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.03838669
PAW double counting = 43679.87718313 -43388.66489431
entropy T*S EENTRO = -0.01265667
eigenvalues EBANDS = -5134.83797031
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71001770 eV
energy without entropy = -310.69736103 energy(sigma->0) = -310.70368937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1775: real time 0.1863
SETDIJ: cpu time 0.6356: real time 0.6357
EDDIAG: cpu time 35.3803: real time 35.3852
RMM-DIIS: cpu time 130.0860: real time 130.0948
ORTHCH: cpu time 3.9953: real time 3.9955
CHARGE: cpu time 7.2617: real time 7.2629
MIXING: cpu time 0.0195: real time 0.0195
--------------------------------------------
LOOP: cpu time 177.5560: real time 177.5799
eigenvalue-minimisations : 54371
total energy-change (2. order) :-0.7766904E-03 (-0.7425472E-03)
number of electron 383.9999994 magnetization 0.2426594
augmentation part 77.7024147 magnetization 0.0288796
Broyden mixing:
rms(total) = 0.22219E-01 rms(broyden)= 0.22219E-01
rms(prec ) = 0.30418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
11.5705 7.1784 3.2744 2.4391 2.0227 2.0227 1.7993 1.7993 1.9063 1.5185
1.2300 1.2300 0.3108 0.8464 0.8464 0.9989 0.9989 0.8392 0.8392 0.8514
0.7468 0.7468 0.0346 0.4661 0.4661 0.6327 0.6327 0.5268 0.5268 0.5915
0.5915 0.5947 0.2411 0.2411 0.5341 0.4799 0.4799 0.4354 0.3673 0.3673
0.4013 0.4013 0.2031 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.76396742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.03827305
PAW double counting = 43679.89316129 -43388.68260980
entropy T*S EENTRO = -0.01267301
eigenvalues EBANDS = -5134.83804357
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71079439 eV
energy without entropy = -310.69812138 energy(sigma->0) = -310.70445788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1755: real time 0.1830
SETDIJ: cpu time 0.6358: real time 0.6358
EDDIAG: cpu time 35.2637: real time 35.2674
RMM-DIIS: cpu time 127.0406: real time 127.0480
ORTHCH: cpu time 3.9794: real time 3.9797
CHARGE: cpu time 7.2633: real time 7.2645
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 174.3802: real time 174.4004
eigenvalue-minimisations : 52231
total energy-change (2. order) :-0.7834997E-03 (-0.7454067E-03)
number of electron 383.9999994 magnetization 0.2428460
augmentation part 77.7024128 magnetization 0.0287725
Broyden mixing:
rms(total) = 0.24292E-01 rms(broyden)= 0.24292E-01
rms(prec ) = 0.33309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
12.8092 3.1924 2.5000 2.5000 2.1895 1.7505 1.7505 1.8889 1.8889 0.7536
0.7536 1.1792 1.1792 1.1070 1.1070 0.5500 0.5500 0.4229 0.4229 0.0625
0.2081 0.2081 0.7832 0.7832 0.2791 0.6146 0.6146 0.5719 0.5719 0.6300
0.6300 0.6009 0.6009 0.5285 0.4983 0.4983 0.3545 0.4010 0.4010 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.76493678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.03829424
PAW double counting = 43679.88310557 -43388.67360713
entropy T*S EENTRO = -0.01268788
eigenvalues EBANDS = -5134.83681099
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71157789 eV
energy without entropy = -310.69889001 energy(sigma->0) = -310.70523395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1775: real time 0.1852
SETDIJ: cpu time 0.6357: real time 0.6357
EDDIAG: cpu time 35.2300: real time 35.2344
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
RMM-DIIS: cpu time 136.2075: real time 136.2157
ORTHCH: cpu time 4.0051: real time 4.0054
CHARGE: cpu time 7.2553: real time 7.2565
MIXING: cpu time 0.0179: real time 0.0179
--------------------------------------------
LOOP: cpu time 183.5290: real time 183.5508
eigenvalue-minimisations : 58505
total energy-change (2. order) :-0.7564067E-03 (-0.7355806E-03)
number of electron 383.9999994 magnetization 0.2428108
augmentation part 77.7027200 magnetization 0.0285592
Broyden mixing:
rms(total) = 0.25959E-01 rms(broyden)= 0.25959E-01
rms(prec ) = 0.35697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
13.0443 3.0975 2.5703 2.5703 2.1751 1.9836 1.9836 1.7611 1.7611 1.1818
1.1818 0.7796 0.7796 1.0356 1.0356 0.3766 0.3766 0.0133 0.5668 0.5668
0.4277 0.4277 0.7745 0.7745 0.3079 0.3079 0.6028 0.6028 0.6369 0.6369
0.5994 0.5994 0.5675 0.5675 0.3541 0.4984 0.4984 0.4046 0.4046 0.5140
0.4631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.79628469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04126012
PAW double counting = 43679.91792262 -43388.64018780
entropy T*S EENTRO = -0.01269704
eigenvalues EBANDS = -5134.87741257
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71233430 eV
energy without entropy = -310.69963726 energy(sigma->0) = -310.70598578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1749: real time 0.1831
SETDIJ: cpu time 0.6352: real time 0.6353
EDDIAG: cpu time 35.2250: real time 35.2272
RMM-DIIS: cpu time 133.2655: real time 133.2732
ORTHCH: cpu time 4.0050: real time 4.0053
CHARGE: cpu time 7.2470: real time 7.2482
MIXING: cpu time 0.0185: real time 0.0185
--------------------------------------------
LOOP: cpu time 180.5710: real time 180.5907
eigenvalue-minimisations : 55546
total energy-change (2. order) :-0.7795634E-03 (-0.7409610E-03)
number of electron 383.9999994 magnetization 0.2428440
augmentation part 77.7028238 magnetization 0.0284852
Broyden mixing:
rms(total) = 0.28091E-01 rms(broyden)= 0.28091E-01
rms(prec ) = 0.38676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
13.0176 3.1287 2.5758 2.5758 1.7632 1.7632 2.1742 1.9816 1.9816 1.1819
1.1819 0.7874 0.7874 1.0115 1.0115 0.0961 0.3442 0.3442 0.0047 0.5905
0.5905 0.4568 0.4568 0.7682 0.7682 0.5906 0.5906 0.3290 0.3290 0.6387
0.6387 0.6031 0.6031 0.5568 0.5568 0.3521 0.5117 0.5117 0.3930 0.4265
0.4997 0.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.79644580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04125418
PAW double counting = 43679.91960975 -43388.64174628
entropy T*S EENTRO = -0.01270363
eigenvalues EBANDS = -5134.87814715
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71311386 eV
energy without entropy = -310.70041023 energy(sigma->0) = -310.70676204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.2445: real time 0.2521
SETDIJ: cpu time 0.6517: real time 0.6518
EDDIAG: cpu time 35.1813: real time 35.1836
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25
RMM-DIIS: cpu time 126.3385: real time 126.3460
ORTHCH: cpu time 4.0032: real time 4.0036
CHARGE: cpu time 7.2939: real time 7.2951
MIXING: cpu time 0.0167: real time 0.0167
--------------------------------------------
LOOP: cpu time 173.7298: real time 173.7488
eigenvalue-minimisations : 50987
total energy-change (2. order) :-0.7948406E-03 (-0.7507663E-03)
number of electron 383.9999994 magnetization 0.2428558
augmentation part 77.7027384 magnetization 0.0282726
Broyden mixing:
rms(total) = 0.30296E-01 rms(broyden)= 0.30296E-01
rms(prec ) = 0.41783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
12.7064 3.1262 2.5800 2.5800 2.2836 1.7869 1.7869 1.9728 1.9728 1.1560
1.1560 0.7396 0.7396 0.9935 0.9935 0.7091 0.7091 0.2403 0.2403 0.2756
0.2756 0.0033 0.4861 0.4861 0.7599 0.7599 0.5523 0.5523 0.3536 0.3536
0.6026 0.6026 0.6481 0.6481 0.3529 0.5738 0.5738 0.4201 0.4201 0.4992
0.4992 0.5268 0.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.79587961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04127170
PAW double counting = 43679.92626250 -43388.64792335
entropy T*S EENTRO = -0.01271382
eigenvalues EBANDS = -5134.87999121
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71390870 eV
energy without entropy = -310.70119488 energy(sigma->0) = -310.70755179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1837: real time 0.1913
SETDIJ: cpu time 0.6358: real time 0.6359
EDDIAG: cpu time 35.2783: real time 35.2804
RMM-DIIS: cpu time 128.0848: real time 128.0921
ORTHCH: cpu time 3.9645: real time 3.9649
CHARGE: cpu time 7.2756: real time 7.2764
MIXING: cpu time 0.0183: real time 0.0183
--------------------------------------------
LOOP: cpu time 175.4410: real time 175.4593
eigenvalue-minimisations : 51155
total energy-change (2. order) :-0.8005510E-03 (-0.7539656E-03)
number of electron 383.9999994 magnetization 0.2428594
augmentation part 77.7027376 magnetization 0.0281243
Broyden mixing:
rms(total) = 0.32573E-01 rms(broyden)= 0.32573E-01
rms(prec ) = 0.45002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
12.4482 3.1623 2.5471 2.5471 2.3015 1.7983 1.7983 1.9780 1.9780 1.1603
1.1603 0.7316 0.7316 1.0009 1.0009 0.2600 0.2600 0.6488 0.6488 0.0141
0.0141 0.3009 0.3009 0.4825 0.4825 0.7667 0.7667 0.6479 0.6479 0.5816
0.5816 0.5310 0.5310 0.5975 0.5975 0.3593 0.3593 0.3522 0.5130 0.5130
0.4231 0.4231 0.5187 0.4915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.79627078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04131607
PAW double counting = 43679.93123670 -43388.65237732
entropy T*S EENTRO = -0.01272028
eigenvalues EBANDS = -5134.88095871
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71470925 eV
energy without entropy = -310.70198897 energy(sigma->0) = -310.70834911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1830: real time 0.1912
SETDIJ: cpu time 0.6366: real time 0.6366
EDDIAG: cpu time 35.3705: real time 35.3727
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM-DIIS: cpu time 125.0431: real time 125.0969
ORTHCH: cpu time 3.9575: real time 3.9599
CHARGE: cpu time 7.2704: real time 7.2807
MIXING: cpu time 0.0201: real time 0.0201
--------------------------------------------
LOOP: cpu time 172.4812: real time 172.5582
eigenvalue-minimisations : 49492
total energy-change (2. order) :-0.8108399E-03 (-0.7617447E-03)
number of electron 383.9999994 magnetization 0.2428743
augmentation part 77.7027893 magnetization 0.0280043
Broyden mixing:
rms(total) = 0.34915E-01 rms(broyden)= 0.34915E-01
rms(prec ) = 0.48326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
12.0862 2.8244 2.3111 2.3111 1.5991 1.5991 1.6043 1.6043 1.2212 0.8044
0.8044 1.0860 0.9196 0.9196 0.7543 0.7543 0.2299 0.2299 0.0921 0.0921
0.0056 0.2795 0.2795 0.5232 0.5232 0.7395 0.7395 0.6939 0.5515 0.5515
0.3280 0.3280 0.5785 0.5785 0.3498 0.3878 0.5444 0.5444 0.4847 0.4847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.79526089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04128706
PAW double counting = 43679.93453539 -43388.65598751
entropy T*S EENTRO = -0.01272599
eigenvalues EBANDS = -5134.88243322
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71552009 eV
energy without entropy = -310.70279410 energy(sigma->0) = -310.70915709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1808: real time 0.1893
SETDIJ: cpu time 0.6351: real time 0.6356
EDDIAG: cpu time 35.2568: real time 35.3254
RMM-DIIS: cpu time 125.5855: real time 125.7207
ORTHCH: cpu time 3.9509: real time 3.9512
CHARGE: cpu time 7.2477: real time 7.2489
MIXING: cpu time 0.0152: real time 0.0152
--------------------------------------------
LOOP: cpu time 172.8720: real time 173.0861
eigenvalue-minimisations : 49366
total energy-change (2. order) :-0.8187731E-03 (-0.7723887E-03)
number of electron 383.9999994 magnetization 0.2428885
augmentation part 77.7027521 magnetization 0.0278120
Broyden mixing:
rms(total) = 0.37252E-01 rms(broyden)= 0.37252E-01
rms(prec ) = 0.51659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
12.2694 2.8282 2.3707 2.1695 1.5973 1.5973 1.7243 1.7243 0.8184 0.8184
1.0916 1.0916 0.9075 0.9075 0.6729 0.6729 0.2347 0.2347 0.0815 0.0815
0.0077 0.5526 0.5526 0.2619 0.2619 0.7381 0.7381 0.7626 0.1622 0.6278
0.6278 0.5642 0.5642 0.5515 0.5515 0.4798 0.4798 0.3485 0.3485 0.3506
0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.79014662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04091567
PAW double counting = 43679.91629014 -43388.64504774
entropy T*S EENTRO = -0.01273311
eigenvalues EBANDS = -5134.88068228
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71633886 eV
energy without entropy = -310.70360576 energy(sigma->0) = -310.70997231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1809: real time 0.1881
SETDIJ: cpu time 0.6356: real time 0.6357
EDDIAG: cpu time 35.2505: real time 35.2526
RMM-DIIS: cpu time 125.4160: real time 125.4233
ORTHCH: cpu time 3.9611: real time 3.9614
CHARGE: cpu time 7.2493: real time 7.2539
MIXING: cpu time 0.0160: real time 0.0160
--------------------------------------------
LOOP: cpu time 172.7095: real time 172.7309
eigenvalue-minimisations : 48620
total energy-change (2. order) :-0.8249657E-03 (-0.7790068E-03)
number of electron 383.9999994 magnetization 0.2428862
augmentation part 77.7027532 magnetization 0.0276494
Broyden mixing:
rms(total) = 0.39624E-01 rms(broyden)= 0.39624E-01
rms(prec ) = 0.55040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
12.3111 2.8153 2.3671 2.1683 1.6117 1.6117 1.7136 1.7136 0.8352 0.8352
1.0985 1.0985 0.9053 0.9053 0.6068 0.6068 0.1908 0.1908 0.0380 0.0415
0.0415 0.2976 0.2976 0.5598 0.5598 0.1399 0.1399 0.7352 0.7352 0.7655
0.6283 0.6283 0.3507 0.3507 0.3530 0.3838 0.5670 0.5670 0.5522 0.5522
0.4846 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.78991091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04088192
PAW double counting = 43679.91078575 -43388.63949014
entropy T*S EENTRO = -0.01273823
eigenvalues EBANDS = -5134.88175730
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71716383 eV
energy without entropy = -310.70442560 energy(sigma->0) = -310.71079472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1791: real time 0.1860
SETDIJ: cpu time 0.6363: real time 0.6363
EDDIAG: cpu time 35.2737: real time 35.2804
RMM-DIIS: cpu time 123.3512: real time 123.5166
ORTHCH: cpu time 3.9611: real time 3.9653
CHARGE: cpu time 7.2434: real time 7.2545
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 170.6613: real time 170.8557
eigenvalue-minimisations : 47506
total energy-change (2. order) :-0.8367059E-03 (-0.7871621E-03)
number of electron 383.9999994 magnetization 0.2428771
augmentation part 77.7027545 magnetization 0.0274935
Broyden mixing:
rms(total) = 0.42043E-01 rms(broyden)= 0.42043E-01
rms(prec ) = 0.58511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
12.3159 2.8166 2.3833 2.1612 1.6181 1.6181 1.7128 1.7128 0.8392 0.8392
1.0991 1.0991 0.9047 0.9047 0.6277 0.6277 0.1116 0.1986 0.1986 0.7416
0.7416 0.7735 0.5463 0.5463 0.1089 0.1089 0.2760 0.2760 0.0041 0.1707
0.1707 0.6224 0.6224 0.5665 0.5665 0.5523 0.5523 0.4869 0.4869 0.3503
0.3503 0.3580 0.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.78987428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04088229
PAW double counting = 43679.91058890 -43388.63929918
entropy T*S EENTRO = -0.01274263
eigenvalues EBANDS = -5134.88262071
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71800054 eV
energy without entropy = -310.70525791 energy(sigma->0) = -310.71162922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1769: real time 0.1830
SETDIJ: cpu time 0.6361: real time 0.6370
EDDIAG: cpu time 35.0931: real time 35.1586
RMM-DIIS: cpu time 124.8205: real time 125.0023
ORTHCH: cpu time 3.9601: real time 3.9640
CHARGE: cpu time 7.2275: real time 7.2488
MIXING: cpu time 0.0169: real time 0.0169
--------------------------------------------
LOOP: cpu time 171.9310: real time 172.2107
eigenvalue-minimisations : 48103
total energy-change (2. order) :-0.8399634E-03 (-0.7926848E-03)
number of electron 383.9999994 magnetization 0.2428741
augmentation part 77.7027440 magnetization 0.0273712
Broyden mixing:
rms(total) = 0.44466E-01 rms(broyden)= 0.44466E-01
rms(prec ) = 0.61999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
11.9289 2.8231 2.4049 2.1025 1.6168 1.6168 1.7419 1.7419 0.8510 0.8510
1.0907 1.0907 0.9179 0.9179 0.5853 0.5853 0.1985 0.1985 0.1198 0.0916
0.0916 0.0061 0.0359 0.3394 0.3394 0.5118 0.5118 0.8061 0.7402 0.7402
0.1945 0.1945 0.6293 0.6293 0.3437 0.3437 0.5708 0.5708 0.5522 0.5522
0.4869 0.4869 0.3574 0.3816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.78984309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04088880
PAW double counting = 43679.90889083 -43388.63762440
entropy T*S EENTRO = -0.01274635
eigenvalues EBANDS = -5134.88347136
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71884050 eV
energy without entropy = -310.70609415 energy(sigma->0) = -310.71246733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1765: real time 0.1838
SETDIJ: cpu time 0.6343: real time 0.6352
EDDIAG: cpu time 35.0593: real time 35.1316
RMM-DIIS: cpu time 123.6876: real time 123.8697
ORTHCH: cpu time 3.9603: real time 3.9643
CHARGE: cpu time 7.2508: real time 7.2612
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 170.7864: real time 171.0635
eigenvalue-minimisations : 47320
total energy-change (2. order) :-0.8523120E-03 (-0.8024188E-03)
number of electron 383.9999994 magnetization 0.2427322
augmentation part 77.7027451 magnetization 0.0271034
Broyden mixing:
rms(total) = 0.46945E-01 rms(broyden)= 0.46945E-01
rms(prec ) = 0.65577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9658
11.7538 2.3989 2.3989 1.8650 1.8650 1.5398 1.5398 0.9771 0.9771 0.8644
0.8644 0.5143 0.5143 0.8988 0.7885 0.7885 0.1495 0.4728 0.4728 0.1608
0.1608 0.0133 0.0149 0.0149 0.0981 0.0981 0.6444 0.6444 0.4943 0.4943
0.2659 0.2659 0.3137 0.3137 0.5677 0.5677 0.4838 0.4838 0.5002 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.78979973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04089117
PAW double counting = 43679.90892018 -43388.63764564
entropy T*S EENTRO = -0.01274937
eigenvalues EBANDS = -5134.88437449
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71969281 eV
energy without entropy = -310.70694344 energy(sigma->0) = -310.71331813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1799: real time 0.1885
SETDIJ: cpu time 0.6391: real time 0.6391
EDDIAG: cpu time 35.0360: real time 35.0920
RMM-DIIS: cpu time 128.4839: real time 128.6375
ORTHCH: cpu time 3.9507: real time 3.9546
CHARGE: cpu time 7.2282: real time 7.2389
MIXING: cpu time 0.0160: real time 0.0160
--------------------------------------------
LOOP: cpu time 175.5336: real time 175.7665
eigenvalue-minimisations : 54218
total energy-change (2. order) :-0.8419251E-03 (-0.8058283E-03)
number of electron 383.9999994 magnetization 0.2427414
augmentation part 77.7025918 magnetization 0.0270312
Broyden mixing:
rms(total) = 0.49352E-01 rms(broyden)= 0.49352E-01
rms(prec ) = 0.69073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9460
11.6871 2.5165 2.3708 1.8680 1.8680 1.5070 1.5070 0.9185 0.9185 0.5058
0.5058 0.8279 0.8279 0.8827 0.8174 0.8174 0.5016 0.5016 0.1746 0.1507
0.1507 0.0743 0.0743 0.0066 0.0066 0.0681 0.2463 0.2463 0.6543 0.6543
0.4870 0.4870 0.5735 0.5735 0.2500 0.4888 0.4888 0.4931 0.3508 0.3508
0.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.80257969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04097917
PAW double counting = 43679.91775101 -43388.64867606
entropy T*S EENTRO = -0.01275166
eigenvalues EBANDS = -5134.87032258
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.72053474 eV
energy without entropy = -310.70778308 energy(sigma->0) = -310.71415891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1753: real time 0.1826
SETDIJ: cpu time 0.6363: real time 0.6370
EDDIAG: cpu time 35.0566: real time 35.1196
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM-DIIS: cpu time 126.8111: real time 126.8479
ORTHCH: cpu time 3.9599: real time 3.9601
CHARGE: cpu time 7.2372: real time 7.2392
MIXING: cpu time 0.0152: real time 0.0152
--------------------------------------------
LOOP: cpu time 173.8915: real time 174.0016
eigenvalue-minimisations : 49394
total energy-change (2. order) :-0.8695264E-03 (-0.8162345E-03)
number of electron 383.9999994 magnetization 0.2427314
augmentation part 77.7025147 magnetization 0.0269121
Broyden mixing:
rms(total) = 0.51912E-01 rms(broyden)= 0.51912E-01
rms(prec ) = 0.72782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
11.6411 2.5167 2.3593 1.8692 1.8692 1.5047 1.5047 0.9428 0.9428 0.8309
0.8309 0.5049 0.5049 0.8824 0.8171 0.8171 0.5054 0.5054 0.1698 0.1359
0.1359 0.1039 0.1039 0.0086 0.0086 0.0642 0.0914 0.2394 0.2394 0.6533
0.6533 0.4808 0.4808 0.2272 0.5738 0.5738 0.4945 0.4945 0.4929 0.3463
0.3463 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.80304613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04097482
PAW double counting = 43679.90754750 -43388.63856253
entropy T*S EENTRO = -0.01275375
eigenvalues EBANDS = -5134.87062924
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.72140426 eV
energy without entropy = -310.70865051 energy(sigma->0) = -310.71502739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1804: real time 0.1878
SETDIJ: cpu time 0.6346: real time 0.6347
EDDIAG: cpu time 35.0749: real time 35.0794
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23
RMM-DIIS: cpu time 125.8405: real time 125.8484
ORTHCH: cpu time 3.9563: real time 3.9566
CHARGE: cpu time 7.2493: real time 7.2544
MIXING: cpu time 0.0163: real time 0.0163
--------------------------------------------
LOOP: cpu time 172.9523: real time 172.9776
eigenvalue-minimisations : 48862
total energy-change (2. order) :-0.8657443E-03 (-0.8169271E-03)
number of electron 383.9999994 magnetization 0.2427546
augmentation part 77.7025673 magnetization 0.0268744
Broyden mixing:
rms(total) = 0.54497E-01 rms(broyden)= 0.54497E-01
rms(prec ) = 0.76535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
11.6515 2.5031 2.3554 1.9114 1.9114 1.4999 1.4999 0.8679 0.8679 0.8501
0.8501 0.9236 0.5117 0.5117 0.7825 0.7825 0.5019 0.5019 0.6635 0.6635
0.1621 0.1436 0.1436 0.4925 0.4925 0.0430 0.1517 0.1517 0.0043 0.0043
0.0699 0.1468 0.1468 0.2549 0.2549 0.5756 0.5756 0.4934 0.4934 0.4945
0.3520 0.3520 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.80290324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04097269
PAW double counting = 43679.90617614 -43388.63718046
entropy T*S EENTRO = -0.01275546
eigenvalues EBANDS = -5134.87164474
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.72227001 eV
energy without entropy = -310.70951454 energy(sigma->0) = -310.71589227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1785: real time 0.1870
SETDIJ: cpu time 0.6371: real time 0.6371
EDDIAG: cpu time 35.0525: real time 35.0546
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23
RMM-DIIS: cpu time 126.4849: real time 126.4933
ORTHCH: cpu time 3.9569: real time 3.9571
--------------------------------------------
LOOP: cpu time 166.3230: real time 166.3426
eigenvalue-minimisations : 49232
total energy-change (2. order) :-0.8964726E-03 (-0.8320992E-03)
number of electron 383.9999994 magnetization 0.2427546
augmentation part 77.7025673 magnetization 0.0268744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11617.80299490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.04091826
PAW double counting = 43679.89356018 -43388.62493567
entropy T*S EENTRO = -0.01275758
eigenvalues EBANDS = -5134.87202185
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.72316648 eV
energy without entropy = -310.71040890 energy(sigma->0) = -310.71678769
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215
(the norm of the test charge is 1.0000)
1 -77.5853 2 -77.5815 3 -77.3402 4 -77.5684 5 -77.5857
6 -77.5781 7 -77.6068 8 -77.5859 9 -77.5700 10 -77.5819
11 -77.5988 12 -77.5944 13 -77.5957 14 -77.5505 15 -77.5769
16 -77.5823 17 -70.5461 18 -70.5402 19 -70.5432 20 -70.5049
21 -70.5122 22 -70.5125 23 -70.5099 24 -70.5454 25 -70.5478
26 -70.5372 27 -70.5474 28 -70.5452 29 -70.5145 30 -70.5515
31 -70.5466 32 -70.5489 33 -70.5480 34 -70.5413 35 -70.5446
36 -70.5404 37 -70.5422 38 -70.5463 39 -70.5108 40 -70.5505
41 -70.5470 42 -70.5394 43 -70.5421 44 -70.5398 45 -70.5414
46 -70.5509 47 -70.5459 48 -70.5516
E-fermi : 5.8220 XC(G=0): -10.6449 alpha+bet :-12.3903
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -53.4438 1.00000
2 -53.4364 1.00000
3 -53.4299 1.00000
4 -53.4228 1.00000
5 -53.4188 1.00000
6 -53.4160 1.00000
7 -53.4119 1.00000
8 -53.4062 1.00000
9 -53.4028 1.00000
10 -53.3977 1.00000
11 -53.3907 1.00000
12 -53.3865 1.00000
13 -53.3835 1.00000
14 -53.3694 1.00000
15 -53.3584 1.00000
16 -53.1729 1.00000
17 -29.9197 1.00000
18 -29.8834 1.00000
19 -29.8754 1.00000
20 -29.8745 1.00000
21 -29.8652 1.00000
22 -29.8459 1.00000
23 -29.8421 1.00000
24 -29.8315 1.00000
25 -29.8112 1.00000
26 -29.7539 1.00000
27 -29.7512 1.00000
28 -29.7455 1.00000
29 -29.7435 1.00000
30 -29.7386 1.00000
31 -29.6919 1.00000
32 -29.6576 1.00000
33 -29.6566 1.00000
34 -29.6395 1.00000
35 -29.6367 1.00000
36 -29.6334 1.00000
37 -29.6306 1.00000
38 -29.6224 1.00000
39 -29.6176 1.00000
40 -29.6153 1.00000
41 -29.6119 1.00000
42 -29.6076 1.00000
43 -29.6047 1.00000
44 -29.6039 1.00000
45 -29.5972 1.00000
46 -29.5860 1.00000
47 -29.5832 1.00000
48 -29.5604 1.00000
49 -29.5466 1.00000
50 -29.5463 1.00000
51 -29.5436 1.00000
52 -29.5408 1.00000
53 -29.5390 1.00000
54 -29.5349 1.00000
55 -29.5332 1.00000
56 -29.5303 1.00000
57 -29.5269 1.00000
58 -29.5237 1.00000
59 -29.5178 1.00000
60 -29.5125 1.00000
61 -29.5066 1.00000
62 -29.4282 1.00000
63 -29.3729 1.00000
64 -29.3728 1.00000
65 -14.3873 1.00000
66 -13.8667 1.00000
67 -13.8626 1.00000
68 -13.8602 1.00000
69 -13.8550 1.00000
70 -13.8317 1.00000
71 -13.8294 1.00000
72 -13.4006 1.00000
73 -13.2838 1.00000
74 -13.1973 1.00000
75 -13.1957 1.00000
76 -13.1888 1.00000
77 -13.1846 1.00000
78 -13.1764 1.00000
79 -13.1724 1.00000
80 -13.0898 1.00000
81 -13.0849 1.00000
82 -13.0832 1.00000
83 -13.0821 1.00000
84 -12.9396 1.00000
85 -12.9388 1.00000
86 -12.9376 1.00000
87 -12.9329 1.00000
88 -12.9318 1.00000
89 -12.9145 1.00000
90 -12.9081 1.00000
91 -12.9076 1.00000
92 -12.9072 1.00000
93 -12.7752 1.00000
94 -12.7685 1.00000
95 -12.7673 1.00000
96 -12.7667 1.00000
97 -1.2059 1.00000
98 -1.2054 1.00000
99 -1.2043 1.00000
100 -1.2015 1.00000
101 -1.1912 1.00000
102 -1.1896 1.00000
103 -1.1892 1.00000
104 -1.1836 1.00000
105 -0.9956 1.00000
106 -0.9930 1.00000
107 -0.9926 1.00000
108 -0.9891 1.00000
109 -0.9758 1.00000
110 -0.9753 1.00000
111 -0.9691 1.00000
112 -0.9507 1.00000
113 -0.6920 1.00000
114 -0.5944 1.00000
115 -0.5913 1.00000
116 -0.5894 1.00000
117 -0.5891 1.00000
118 -0.5886 1.00000
119 -0.5794 1.00000
120 -0.5373 1.00000
121 -0.5354 1.00000
122 -0.5285 1.00000
123 -0.5276 1.00000
124 -0.5049 1.00000
125 -0.5033 1.00000
126 -0.4744 1.00000
127 -0.4692 1.00000
128 -0.4571 1.00000
129 -0.4544 1.00000
130 -0.4460 1.00000
131 -0.4429 1.00000
132 -0.1873 1.00000
133 0.1739 1.00000
134 0.1753 1.00000
135 0.1755 1.00000
136 0.1811 1.00000
137 0.5437 1.00000
138 0.5454 1.00000
139 0.5464 1.00000
140 0.5477 1.00000
141 0.5587 1.00000
142 0.5592 1.00000
143 0.5603 1.00000
144 0.5773 1.00000
145 1.1014 1.00000
146 1.1056 1.00000
147 1.1061 1.00000
148 1.1133 1.00000
149 1.1447 1.00000
150 1.1489 1.00000
151 1.1498 1.00000
152 1.1510 1.00000
153 1.1580 1.00000
154 1.1595 1.00000
155 1.1844 1.00000
156 1.1980 1.00000
157 1.1991 1.00000
158 1.2271 1.00000
159 1.2317 1.00000
160 1.2325 1.00000
161 1.2389 1.00000
162 1.8493 1.00000
163 1.8502 1.00000
164 1.9259 1.00000
165 1.9262 1.00000
166 2.0325 1.00000
167 2.0354 1.00000
168 2.0365 1.00000
169 2.0396 1.00000
170 2.0835 1.00000
171 2.0839 1.00000
172 2.0845 1.00000
173 2.0910 1.00000
174 2.3070 1.00000
175 2.3101 1.00000
176 2.3107 1.00000
177 2.3134 1.00000
178 2.3148 1.00000
179 2.3169 1.00000
180 2.3212 1.00000
181 2.3254 1.00000
182 2.4080 1.00000
183 2.4088 1.00000
184 2.4166 1.00000
185 2.7436 1.00000
186 2.7438 1.00000
187 3.0628 1.00000
188 3.0630 1.00000
189 3.1572 1.00000
190 3.1573 1.00000
191 3.1642 1.00000
192 3.1670 1.00000
193 5.1900 1.00000
194 5.5118 1.00000
195 5.5526 1.00000
196 5.8978 0.01602
197 6.3224 0.00000
198 6.3253 0.00000
199 6.3331 0.00000
200 6.3383 0.00000
201 6.3686 0.00000
202 6.3713 0.00000
203 6.3789 0.00000
204 6.3825 0.00000
205 6.3895 0.00000
206 6.4057 0.00000
207 6.4140 0.00000
208 6.4198 0.00000
209 6.5820 0.00000
210 6.5925 0.00000
211 6.6366 0.00000
212 6.6514 0.00000
213 6.6562 0.00000
214 6.7573 0.00000
215 7.1413 0.00000
216 7.6429 0.00000
217 8.8493 0.00000
218 8.9146 0.00000
219 9.2532 0.00000
220 10.5535 0.00000
221 10.5980 0.00000
222 13.1030 0.00000
223 14.1909 0.00000
224 14.4847 0.00000
225 14.5646 0.00000
226 14.5348 0.00000
227 14.5784 0.00000
228 14.6667 0.00000
229 14.7695 0.00000
230 15.5386 0.00000
231 15.9180 0.00000
232 18.6020 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -53.4432 1.00000
2 -53.4368 1.00000
3 -53.4303 1.00000
4 -53.4226 1.00000
5 -53.4187 1.00000
6 -53.4162 1.00000
7 -53.4116 1.00000
8 -53.4059 1.00000
9 -53.4030 1.00000
10 -53.3980 1.00000
11 -53.3905 1.00000
12 -53.3870 1.00000
13 -53.3831 1.00000
14 -53.3693 1.00000
15 -53.3584 1.00000
16 -53.1729 1.00000
17 -29.9187 1.00000
18 -29.8909 1.00000
19 -29.8813 1.00000
20 -29.8694 1.00000
21 -29.8582 1.00000
22 -29.8494 1.00000
23 -29.8342 1.00000
24 -29.8224 1.00000
25 -29.8011 1.00000
26 -29.7617 1.00000
27 -29.7532 1.00000
28 -29.7490 1.00000
29 -29.7474 1.00000
30 -29.7303 1.00000
31 -29.6933 1.00000
32 -29.6563 1.00000
33 -29.6539 1.00000
34 -29.6387 1.00000
35 -29.6352 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 6.7722: real time 6.7766
FORLOC: cpu time 0.0388: real time 0.0388
FORNL : cpu time 81.2659: real time 81.2758
STRESS: cpu time 108.7079: real time 108.7587
FORCOR: cpu time 0.1806: real time 0.1822
FORHAR: cpu time 0.0400: real time 0.0401
MIXING: cpu time 0.0157: real time 0.0157
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -10.60882
E6 (eV) : -6.3963
E8 (eV) : -4.2125
% E8 : 39.71
FORVDW: cpu time 0.7014: real time 0.7376
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1426.97111 1426.97111 1426.97111
Ewald -9858.27415 -9858.27415 -6691.74908 0.00000 -0.00000 0.00000
Hartree 3186.71727 3186.76160 5244.38603 0.01339 0.00101 -0.00794
E(xc) -1973.21834 -1973.22062 -1972.69884 0.00037 0.00007 0.00005
Local 217.79082 217.85296 -4940.65202 -0.05828 -0.00662 0.01541
n-local -1259.37574 -1259.35989 -1261.66390 -0.00984 -0.00247 0.00020
augment 1200.98236 1200.95986 1182.76963 0.00821 -0.00249 -0.00100
Kinetic 7061.13747 7061.09179 7013.45869 0.05148 0.02379 0.00101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -11.63649 -11.63649 -11.39635 -0.00000 -0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.90571 -8.85382 -10.57473 0.00532 0.01328 0.00773
in kB -25.65575 -25.50627 -30.46392 0.01532 0.03826 0.02226
external pressure = -27.21 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 556.15
direct lattice vectors reciprocal lattice vectors
7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000
0.000000000 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000
0.000000000 0.000000000 9.571029410 0.000000000 0.000000000 0.104481969
length of vectors
7.622857940 7.622857940 9.571029410 0.131184394 0.131184394 0.104481969
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.239E+00 0.108E-01 0.101E+03 0.702E-13 -.888E-15 -.109E+03 -.221E-01 0.247E-02 0.734E+01 0.248E+00 -.125E-01 0.372E-01
-.168E+00 0.252E-01 -.101E+03 0.924E-13 -.249E-13 0.109E+03 0.140E-01 -.253E-02 -.730E+01 0.162E+00 -.240E-01 -.188E+00
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-.123E-01 0.119E+00 0.101E+03 -.284E-13 0.497E-13 -.109E+03 0.315E-02 0.213E-01 0.733E+01 0.101E-01 -.125E+00 -.933E-01
-.419E-01 -.515E-01 0.102E+03 0.355E-13 0.702E-14 -.109E+03 0.238E-02 -.973E-02 0.735E+01 0.401E-01 0.595E-01 -.294E+00
-----------------------------------------------------------------------------------------------
-.257E-02 0.702E-03 0.118E-01 -.460E-13 -.121E-14 -.568E-13 0.112E-02 -.175E-02 0.127E-02 0.106E-02 0.107E-02 -.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.90571 1.90571 4.78551 -0.004899 -0.006130 0.006331
1.90571 0.00000 7.17827 -0.038816 0.002313 0.034666
0.00000 0.00000 0.00000 0.002110 0.001695 -0.009493
0.00000 1.90571 2.39276 0.001660 -0.036965 -0.032203
5.71714 1.90571 4.78551 0.004540 -0.001671 0.009983
5.71714 0.00000 7.17827 0.037257 0.003453 0.032505
3.81143 0.00000 0.00000 -0.001922 -0.001326 -0.009182
3.81143 1.90571 2.39276 -0.002031 -0.003448 -0.001498
1.90571 5.71714 4.78551 -0.003238 0.003290 0.007795
1.90571 3.81143 7.17827 0.001316 0.000670 0.007613
0.00000 3.81143 0.00000 -0.000629 0.000992 -0.008042
0.00000 5.71714 2.39276 -0.000241 0.033948 -0.031942
5.71714 5.71714 4.78551 0.004179 0.000254 0.008384
5.71714 3.81143 7.17827 -0.002084 -0.001458 0.005046
3.81143 3.81143 0.00000 0.000777 0.002905 -0.015067
3.81143 5.71714 2.39276 -0.000350 0.001783 -0.003086
0.00000 1.90571 4.38790 -0.001983 0.004176 -0.030099
1.90571 1.90571 6.78065 0.003233 0.004309 -0.053645
1.90571 0.00000 5.18313 0.003845 0.006320 0.036534
0.00000 0.00000 7.57589 0.000230 -0.001691 -0.052921
1.90571 0.00000 9.17341 0.115411 -0.000094 -0.074748
0.00000 0.00000 1.99514 -0.000754 -0.010569 0.058519
0.00000 1.90571 0.39762 -0.000245 0.105072 0.075570
1.90571 1.90571 2.79038 0.013960 0.003861 0.050377
3.81143 1.90571 4.38790 0.001462 0.000092 -0.047552
5.71714 1.90571 6.78065 -0.003164 -0.010275 -0.059673
5.71714 0.00000 5.18313 -0.003600 -0.004341 0.030438
3.81143 0.00000 7.57589 0.001313 -0.001305 0.049759
5.71714 0.00000 9.17341 -0.116506 -0.000438 -0.072618
3.81143 0.00000 1.99514 0.000356 0.002959 -0.049296
3.81143 1.90571 0.39762 0.000733 -0.017158 0.049491
5.71714 1.90571 2.79038 -0.013114 0.003421 0.049629
0.00000 5.71714 4.38790 -0.010407 -0.002802 -0.043941
1.90571 5.71714 6.78065 0.003288 -0.006845 -0.049151
1.90571 3.81143 5.18313 0.000084 -0.004233 0.043973
0.00000 3.81143 7.57589 0.014404 0.000089 0.049838
1.90571 3.81143 9.17341 -0.008015 -0.001376 -0.046494
0.00000 3.81143 1.99514 -0.000608 0.013152 -0.037601
0.00000 5.71714 0.39762 -0.000243 -0.107621 0.088139
1.90571 5.71714 2.79038 0.000173 -0.002406 0.038869
3.81143 5.71714 4.38790 0.009623 0.000856 -0.048615
5.71714 5.71714 6.78065 -0.003517 0.007928 -0.063096
5.71714 3.81143 5.18313 0.000688 0.006230 0.026130
3.81143 3.81143 7.57589 -0.013887 0.000800 0.052011
5.71714 3.81143 9.17341 0.007854 -0.001284 -0.031304
3.81143 3.81143 1.99514 0.000091 -0.000943 -0.041105
3.81143 5.71714 0.39762 0.001024 0.015549 0.050229
5.71714 5.71714 2.79038 0.000642 -0.001739 0.050543
-----------------------------------------------------------------------------------
total drift: -0.000396 0.000020 -0.000418
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -321.3319864382 eV
energy without entropy= -321.3192288597 energy(sigma->0) = -321.32560765
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.8159: real time 0.8160
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time14044.8750: real time14056.9066
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 36.7 %
volume of typ 2: 9.4 %
total charge
# of ion s p d tot
------------------------------------------
1 2.142 6.568 2.273 10.982
2 2.145 6.568 2.270 10.983
3 2.173 6.565 2.191 10.928
4 2.142 6.568 2.267 10.977
5 2.144 6.568 2.273 10.985
6 2.146 6.568 2.268 10.982
7 2.152 6.568 2.271 10.991
8 2.145 6.568 2.271 10.984
9 2.145 6.568 2.268 10.980
10 2.147 6.568 2.268 10.983
11 2.143 6.568 2.269 10.980
12 2.144 6.568 2.275 10.987
13 2.145 6.568 2.276 10.989
14 2.145 6.567 2.258 10.970
15 2.150 6.568 2.263 10.981
16 2.145 6.568 2.271 10.983
17 1.262 2.855 0.004 4.121
18 1.262 2.855 0.004 4.121
19 1.262 2.855 0.004 4.121
20 1.261 2.856 0.004 4.121
21 1.262 2.856 0.004 4.121
22 1.261 2.856 0.004 4.121
23 1.262 2.856 0.004 4.121
24 1.262 2.855 0.004 4.121
25 1.262 2.855 0.004 4.120
26 1.262 2.856 0.004 4.121
27 1.262 2.855 0.004 4.121
28 1.262 2.855 0.004 4.121
29 1.262 2.856 0.004 4.121
30 1.262 2.855 0.004 4.121
31 1.262 2.855 0.004 4.120
32 1.262 2.855 0.004 4.121
33 1.262 2.855 0.004 4.121
34 1.262 2.855 0.004 4.121
35 1.262 2.855 0.004 4.121
36 1.262 2.855 0.004 4.120
37 1.262 2.855 0.004 4.121
38 1.262 2.855 0.004 4.121
39 1.262 2.856 0.004 4.121
40 1.262 2.855 0.004 4.121
41 1.262 2.855 0.004 4.121
42 1.262 2.855 0.004 4.120
43 1.262 2.855 0.004 4.120
44 1.262 2.855 0.004 4.121
45 1.262 2.856 0.004 4.121
46 1.262 2.855 0.004 4.121
47 1.262 2.856 0.004 4.121
48 1.262 2.855 0.004 4.121
--------------------------------------------------
tot 74.72 196.46 36.35 307.53
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.037 -0.000 -0.004 -0.041
2 0.022 0.000 0.014 0.036
3 0.008 0.000 -0.005 0.004
4 0.029 0.000 0.023 0.052
5 0.017 0.000 0.012 0.030
6 0.004 0.000 0.010 0.014
7 -0.014 -0.000 -0.009 -0.023
8 0.030 0.000 0.025 0.055
9 0.009 0.000 0.009 0.017
10 0.008 0.000 0.011 0.019
11 -0.060 -0.001 -0.023 -0.084
12 0.031 0.000 0.025 0.056
13 0.016 0.000 0.013 0.029
14 0.029 0.000 0.015 0.044
15 0.015 0.000 -0.003 0.013
16 0.033 0.000 0.027 0.060
17 -0.000 -0.001 0.000 -0.001
18 -0.000 -0.000 0.000 -0.000
19 -0.000 -0.000 0.000 0.000
20 -0.000 -0.001 0.000 -0.001
21 -0.000 -0.001 -0.000 -0.001
22 -0.000 -0.001 0.000 -0.002
23 0.000 0.001 -0.000 0.001
24 -0.000 -0.001 0.000 -0.002
25 -0.000 -0.002 0.000 -0.002
26 -0.000 -0.002 0.000 -0.002
27 -0.000 -0.001 0.000 -0.001
28 -0.000 -0.001 0.000 -0.001
29 -0.000 -0.001 -0.000 -0.001
30 -0.000 -0.001 0.000 -0.001
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 -0.003 0.000 -0.003
33 -0.000 -0.002 0.000 -0.002
34 -0.000 -0.001 0.000 -0.001
35 -0.000 -0.000 0.000 -0.000
36 -0.000 -0.000 0.000 -0.000
37 0.000 0.000 -0.000 0.000
38 -0.000 -0.000 0.000 -0.000
39 0.000 0.000 -0.000 0.000
40 -0.000 -0.002 0.000 -0.002
41 -0.000 -0.002 0.000 -0.002
42 -0.000 -0.001 0.000 -0.001
43 -0.000 -0.002 0.000 -0.002
44 -0.000 -0.002 0.000 -0.002
45 0.000 -0.000 -0.000 -0.000
46 -0.000 -0.001 0.000 -0.001
47 -0.000 -0.001 -0.000 -0.001
48 -0.000 -0.002 0.000 -0.003
--------------------------------------------------
tot 0.14 -0.03 0.14 0.25
total amount of memory used by VASP MPI-rank0 264712. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 51743. kBytes
fftplans : 8638. kBytes
grid : 8513. kBytes
one-center: 248. kBytes
wavefun : 165570. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 14148.200
User time (sec): 13953.334
System time (sec): 194.867
Elapsed time (sec): 14161.360
Maximum memory used (kb): 385676.
Average memory used (kb): 0.
Minor page faults: 143273
Major page faults: 0
Voluntary context switches: 8279