vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.23 09:03:24
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.367 0.475 0.470- 3 1.66 2 1.67 7 1.86 5 1.89
2 0.443 0.499 0.509- 4 1.43 1 1.67
3 0.343 0.376 0.507- 6 1.41 1 1.66
4 0.513 0.495 0.494- 8 1.10 20 1.10 9 1.11 2 1.43
5 0.292 0.546 0.502- 13 1.10 12 1.10 11 1.11 1 1.89
6 0.369 0.325 0.579- 14 1.10 15 1.10 16 1.10 3 1.41
7 0.370 0.469 0.346- 19 1.10 18 1.10 17 1.10 1 1.86
8 0.534 0.436 0.529- 4 1.10
9 0.527 0.491 0.423- 4 1.11
10 0.701 0.530 0.458-
11 0.251 0.509 0.470- 5 1.11
12 0.278 0.549 0.573- 5 1.10
13 0.290 0.614 0.475- 5 1.10
14 0.376 0.256 0.557- 6 1.10
15 0.418 0.352 0.601- 6 1.10
16 0.334 0.326 0.635- 6 1.10
17 0.374 0.536 0.317- 7 1.10
18 0.414 0.430 0.327- 7 1.10
19 0.325 0.437 0.319- 7 1.10
20 0.539 0.554 0.522- 4 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.366638370 0.475237970 0.469954880
0.442715480 0.498853510 0.508649750
0.343426920 0.375504950 0.506753000
0.513323810 0.494956220 0.494025160
0.292154940 0.546234990 0.502256410
0.369203570 0.325320200 0.578716130
0.370247200 0.469316200 0.346053490
0.533814910 0.436449240 0.529166230
0.526692730 0.490658630 0.422527980
0.701129550 0.530062500 0.458037560
0.251154240 0.509004430 0.469672860
0.277946710 0.548975600 0.573014570
0.289800250 0.614175320 0.475195650
0.375552800 0.255859500 0.556661180
0.417756610 0.351660220 0.601072310
0.333954150 0.325872940 0.635391040
0.374455940 0.536495510 0.317457050
0.414246720 0.429993290 0.326748220
0.325141780 0.437136940 0.319461030
0.538734090 0.553925570 0.522142580
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 11
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36663837 0.47523797 0.46995488
0.44271548 0.49885351 0.50864975
0.34342692 0.37550495 0.50675300
0.51332381 0.49495622 0.49402516
0.29215494 0.54623499 0.50225641
0.36920357 0.32532020 0.57871613
0.37024720 0.46931620 0.34605349
0.53381491 0.43644924 0.52916623
0.52669273 0.49065863 0.42252798
0.70112955 0.53006250 0.45803756
0.25115424 0.50900443 0.46967286
0.27794671 0.54897560 0.57301457
0.28980025 0.61417532 0.47519565
0.37555280 0.25585950 0.55666118
0.41775661 0.35166022 0.60107231
0.33395415 0.32587294 0.63539104
0.37445594 0.53649551 0.31745705
0.41424672 0.42999329 0.32674822
0.32514178 0.43713694 0.31946103
0.53873409 0.55392557 0.52214258
position of ions in cartesian coordinates (Angst):
7.33276740 7.12856955 7.04932320
8.85430960 7.48280265 7.62974625
6.86853840 5.63257425 7.60129500
10.26647620 7.42434330 7.41037740
5.84309880 8.19352485 7.53384615
7.38407140 4.87980300 8.68074195
7.40494400 7.03974300 5.19080235
10.67629820 6.54673860 7.93749345
10.53385460 7.35987945 6.33791970
14.02259100 7.95093750 6.87056340
5.02308480 7.63506645 7.04509290
5.55893420 8.23463400 8.59521855
5.79600500 9.21262980 7.12793475
7.51105600 3.83789250 8.34991770
8.35513220 5.27490330 9.01608465
6.67908300 4.88809410 9.53086560
7.48911880 8.04743265 4.76185575
8.28493440 6.44989935 4.90122330
6.50283560 6.55705410 4.79191545
10.77468180 8.30888355 7.83213870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1493
Maximum index for augmentation-charges 2261 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3744676E+03 (-0.9268602E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -3835.36276165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.05893736
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03715357
eigenvalues EBANDS = -256.04135326
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.46764683 eV
energy without entropy = 374.50480040 energy(sigma->0) = 374.48003135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2868900E+03 (-0.2707565E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -3835.36276165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.05893736
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03339481
eigenvalues EBANDS = -542.93513848
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 87.57762036 eV
energy without entropy = 87.61101518 energy(sigma->0) = 87.58875197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1743962E+03 (-0.1730444E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -3835.36276165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.05893736
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -717.30828003
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.81854533 eV
energy without entropy = -86.76212637 energy(sigma->0) = -86.79973901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2590476E+02 (-0.2583339E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -3835.36276165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.05893736
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.21303674
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.72330204 eV
energy without entropy = -112.66688308 energy(sigma->0) = -112.70449572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6762725E+00 (-0.6758995E+00)
number of electron 44.9999958 magnetization
augmentation part 2.1348563 magnetization
Broyden mixing:
rms(total) = 0.19150E+01 rms(broyden)= 0.19132E+01
rms(prec ) = 0.20900E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -3835.36276165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.05893736
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.88930921
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.39957451 eV
energy without entropy = -113.34315555 energy(sigma->0) = -113.38076819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.1035417E+02 (-0.2514746E+01)
number of electron 44.9999961 magnetization
augmentation part 1.8374953 magnetization
Broyden mixing:
rms(total) = 0.93373E+00 rms(broyden)= 0.93350E+00
rms(prec ) = 0.99265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
1.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -3932.94577248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.53043642
PAW double counting = 2079.03950294 -2068.53900868
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -640.32121173
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.04540060 eV
energy without entropy = -102.98898164 energy(sigma->0) = -103.02659428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1514619E+01 (-0.4155720E+00)
number of electron 44.9999961 magnetization
augmentation part 1.7745044 magnetization
Broyden mixing:
rms(total) = 0.45165E+00 rms(broyden)= 0.45154E+00
rms(prec ) = 0.47963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
1.3485 1.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -3982.57390635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.42008438
PAW double counting = 3015.11456090 -3004.83610126
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -591.84607240
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.53078175 eV
energy without entropy = -101.47436285 energy(sigma->0) = -101.51197545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4492049E+00 (-0.5510803E-01)
number of electron 44.9999960 magnetization
augmentation part 1.7985880 magnetization
Broyden mixing:
rms(total) = 0.12320E+00 rms(broyden)= 0.12316E+00
rms(prec ) = 0.15178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
2.3175 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4006.71720039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.86726967
PAW double counting = 3535.36197168 -3525.05753857
entropy T*S EENTRO = -0.03717755
eigenvalues EBANDS = -568.74597358
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08157686 eV
energy without entropy = -101.04439931 energy(sigma->0) = -101.06918435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2183365E+00 (-0.3570970E+00)
number of electron 44.9999966 magnetization
augmentation part 1.6595447 magnetization
Broyden mixing:
rms(total) = 0.68894E+00 rms(broyden)= 0.68787E+00
rms(prec ) = 0.84628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.2927 1.1621 1.1621 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4023.64567577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.64816854
PAW double counting = 3712.36514287 -3702.10454908
entropy T*S EENTRO = -0.03425708
eigenvalues EBANDS = -552.77581476
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29991339 eV
energy without entropy = -101.26565631 energy(sigma->0) = -101.28849436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3368602E+00 (-0.6828224E-01)
number of electron 44.9999962 magnetization
augmentation part 1.7487495 magnetization
Broyden mixing:
rms(total) = 0.18257E+00 rms(broyden)= 0.18154E+00
rms(prec ) = 0.22142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
2.2031 1.5422 1.0364 1.0364 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4021.02156455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.61200542
PAW double counting = 3699.20986491 -3688.92752970
entropy T*S EENTRO = -0.07632139
eigenvalues EBANDS = -555.00657979
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.96305321 eV
energy without entropy = -100.88673181 energy(sigma->0) = -100.93761274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1576751E-01 (-0.1807293E-02)
number of electron 44.9999960 magnetization
augmentation part 1.7909628 magnetization
Broyden mixing:
rms(total) = 0.73069E-01 rms(broyden)= 0.71321E-01
rms(prec ) = 0.97620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
2.0763 2.0763 1.1342 1.1342 0.6790 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4023.29621600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.65473989
PAW double counting = 3686.76604314 -3676.45954465
entropy T*S EENTRO = -0.03373554
eigenvalues EBANDS = -552.85717943
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97882071 eV
energy without entropy = -100.94508517 energy(sigma->0) = -100.96757553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2654514E-02 (-0.5022959E-03)
number of electron 44.9999960 magnetization
augmentation part 1.7868468 magnetization
Broyden mixing:
rms(total) = 0.55844E-01 rms(broyden)= 0.55796E-01
rms(prec ) = 0.75538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
2.5606 2.5606 1.1003 1.1003 1.0769 0.8217 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4027.58015441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.76050825
PAW double counting = 3681.66318091 -3671.35260342
entropy T*S EENTRO = -0.03917069
eigenvalues EBANDS = -548.68030777
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98147522 eV
energy without entropy = -100.94230454 energy(sigma->0) = -100.96841833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.4990065E-02 (-0.8926214E-03)
number of electron 44.9999961 magnetization
augmentation part 1.7727037 magnetization
Broyden mixing:
rms(total) = 0.16394E-01 rms(broyden)= 0.16104E-01
rms(prec ) = 0.23554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
2.6901 2.6901 1.2549 1.2549 1.1093 0.8211 0.8211 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4033.78212606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.89712056
PAW double counting = 3666.35396373 -3656.03961554
entropy T*S EENTRO = -0.05628006
eigenvalues EBANDS = -542.59661967
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97648516 eV
energy without entropy = -100.92020510 energy(sigma->0) = -100.95772514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3347559E-02 (-0.2033044E-03)
number of electron 44.9999961 magnetization
augmentation part 1.7726205 magnetization
Broyden mixing:
rms(total) = 0.14919E-01 rms(broyden)= 0.14899E-01
rms(prec ) = 0.21222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
3.3090 2.4660 1.7783 1.2364 0.9994 0.9994 0.9320 0.9320 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4035.82957221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.92343283
PAW double counting = 3661.80976423 -3651.49268486
entropy T*S EENTRO = -0.05694813
eigenvalues EBANDS = -540.58089647
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97983272 eV
energy without entropy = -100.92288459 energy(sigma->0) = -100.96085001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 70
total energy-change (2. order) :-0.4233922E-02 (-0.2067061E-03)
number of electron 44.9999961 magnetization
augmentation part 1.7764282 magnetization
Broyden mixing:
rms(total) = 0.97000E-02 rms(broyden)= 0.96571E-02
rms(prec ) = 0.12818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
3.7735 2.4948 1.4735 1.4735 1.0827 1.0827 0.9049 0.9999 0.9999 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4037.57131906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.94155974
PAW double counting = 3661.87983298 -3651.56077916
entropy T*S EENTRO = -0.05252952
eigenvalues EBANDS = -538.86790350
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98406664 eV
energy without entropy = -100.93153712 energy(sigma->0) = -100.96655680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3389991E-02 (-0.7450278E-04)
number of electron 44.9999961 magnetization
augmentation part 1.7757603 magnetization
Broyden mixing:
rms(total) = 0.76288E-02 rms(broyden)= 0.76255E-02
rms(prec ) = 0.10176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5992
5.0468 2.4024 2.4024 1.3395 1.2336 1.2336 0.9164 0.9164 0.9917 0.9917
0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4038.43215866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.94600164
PAW double counting = 3660.14550577 -3649.82572770
entropy T*S EENTRO = -0.05247570
eigenvalues EBANDS = -538.01567386
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98745663 eV
energy without entropy = -100.93498093 energy(sigma->0) = -100.96996473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.5662814E-02 (-0.6343823E-04)
number of electron 44.9999961 magnetization
augmentation part 1.7741794 magnetization
Broyden mixing:
rms(total) = 0.41874E-02 rms(broyden)= 0.41594E-02
rms(prec ) = 0.59054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
5.8226 2.9407 2.3133 1.5865 1.2876 1.0522 1.0522 0.9714 0.9399 0.9339
0.9339 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.51535192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.94981300
PAW double counting = 3661.31126265 -3650.99011712
entropy T*S EENTRO = -0.05469332
eigenvalues EBANDS = -536.94110462
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99311945 eV
energy without entropy = -100.93842613 energy(sigma->0) = -100.97488834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3120539E-02 (-0.2660994E-04)
number of electron 44.9999961 magnetization
augmentation part 1.7751472 magnetization
Broyden mixing:
rms(total) = 0.34938E-02 rms(broyden)= 0.34844E-02
rms(prec ) = 0.45116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
6.7149 3.4017 2.2323 2.2323 0.1169 1.2996 1.2996 1.1289 1.1289 0.9720
0.9720 0.8533 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.61056833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.94330759
PAW double counting = 3662.07686409 -3651.75653371
entropy T*S EENTRO = -0.05317099
eigenvalues EBANDS = -536.84321052
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99623998 eV
energy without entropy = -100.94306900 energy(sigma->0) = -100.97851632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2642534E-02 (-0.3474409E-04)
number of electron 44.9999961 magnetization
augmentation part 1.7748006 magnetization
Broyden mixing:
rms(total) = 0.15577E-02 rms(broyden)= 0.15533E-02
rms(prec ) = 0.18705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8299
7.0882 3.9051 2.2624 2.2624 1.7958 0.1169 1.1159 1.1159 1.1901 1.1901
0.9531 0.9531 0.8348 0.8348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.66212989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93749376
PAW double counting = 3662.87964972 -3652.55920564
entropy T*S EENTRO = -0.05374364
eigenvalues EBANDS = -536.78801872
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99888252 eV
energy without entropy = -100.94513888 energy(sigma->0) = -100.98096797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8098989E-03 (-0.5767293E-05)
number of electron 44.9999961 magnetization
augmentation part 1.7739571 magnetization
Broyden mixing:
rms(total) = 0.46093E-02 rms(broyden)= 0.46020E-02
rms(prec ) = 0.57588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9073
7.9030 4.3331 2.5686 2.5686 1.6841 0.1169 1.1650 1.1650 1.2606 1.2606
0.9373 0.9373 0.9109 0.9109 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.73245175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93765492
PAW double counting = 3662.59425748 -3652.27406669
entropy T*S EENTRO = -0.05474772
eigenvalues EBANDS = -536.71741054
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99969242 eV
energy without entropy = -100.94494470 energy(sigma->0) = -100.98144318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4297672E-03 (-0.5444262E-05)
number of electron 44.9999961 magnetization
augmentation part 1.7748470 magnetization
Broyden mixing:
rms(total) = 0.10536E-02 rms(broyden)= 0.10305E-02
rms(prec ) = 0.12334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
8.0856 4.5963 2.5408 2.5408 0.1169 1.5806 1.1640 1.1640 1.1795 1.1795
1.1598 0.9955 0.9955 0.8436 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.70264793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93601507
PAW double counting = 3661.99988946 -3651.67957186
entropy T*S EENTRO = -0.05364448
eigenvalues EBANDS = -536.74723433
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00012218 eV
energy without entropy = -100.94647771 energy(sigma->0) = -100.98224069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.8758282E-04 (-0.3771530E-06)
number of electron 44.9999961 magnetization
augmentation part 1.7747231 magnetization
Broyden mixing:
rms(total) = 0.42919E-03 rms(broyden)= 0.42892E-03
rms(prec ) = 0.53564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9336
8.5145 4.8646 2.7360 2.7360 1.8124 1.8124 0.1169 1.2076 1.2076 1.1269
1.1269 1.0449 1.0449 0.8976 0.8976 0.8626 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.70820149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93630763
PAW double counting = 3662.29355280 -3651.97333013
entropy T*S EENTRO = -0.05375854
eigenvalues EBANDS = -536.74185193
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00020977 eV
energy without entropy = -100.94645123 energy(sigma->0) = -100.98229026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1681557E-03 (-0.9791950E-06)
number of electron 44.9999961 magnetization
augmentation part 1.7748398 magnetization
Broyden mixing:
rms(total) = 0.93738E-03 rms(broyden)= 0.93659E-03
rms(prec ) = 0.11819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9146
8.5383 5.3023 3.0221 2.3580 2.3580 0.1169 1.1823 1.1823 1.2451 1.2451
1.1929 1.1929 1.0175 1.0175 0.8912 0.8912 0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.69749456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93570087
PAW double counting = 3662.16021320 -3651.83991651
entropy T*S EENTRO = -0.05361249
eigenvalues EBANDS = -536.75234033
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00037792 eV
energy without entropy = -100.94676543 energy(sigma->0) = -100.98250709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3746176E-04 (-0.1533246E-06)
number of electron 44.9999961 magnetization
augmentation part 1.7746462 magnetization
Broyden mixing:
rms(total) = 0.25708E-03 rms(broyden)= 0.25218E-03
rms(prec ) = 0.32590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
8.6102 5.5521 3.0657 2.5173 2.4395 0.1169 1.2399 1.2399 1.5306 1.2528
1.2528 1.1866 1.0658 1.0658 1.0310 1.0310 0.8701 0.8701 0.7958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.71209393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93614312
PAW double counting = 3662.20279438 -3651.88249264
entropy T*S EENTRO = -0.05385771
eigenvalues EBANDS = -536.73798049
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00041538 eV
energy without entropy = -100.94655767 energy(sigma->0) = -100.98246281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.3563124E-04 (-0.1417565E-06)
number of electron 44.9999961 magnetization
augmentation part 1.7746873 magnetization
Broyden mixing:
rms(total) = 0.16843E-03 rms(broyden)= 0.16824E-03
rms(prec ) = 0.19475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9758
8.8509 5.8918 3.8665 2.6557 2.2950 1.9607 0.1169 1.1970 1.1970 1.3028
1.3028 1.1585 1.1585 1.0737 1.0737 0.9411 0.9411 0.8578 0.8578 0.8172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.71400180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93617594
PAW double counting = 3662.20323159 -3651.88295480
entropy T*S EENTRO = -0.05379362
eigenvalues EBANDS = -536.73618022
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00045102 eV
energy without entropy = -100.94665740 energy(sigma->0) = -100.98251981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1835520E-04 (-0.4707321E-07)
number of electron 44.9999961 magnetization
augmentation part 1.7746906 magnetization
Broyden mixing:
rms(total) = 0.10428E-03 rms(broyden)= 0.10425E-03
rms(prec ) = 0.12049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9670
8.8910 6.1095 4.0946 2.5322 2.5322 2.0238 0.1169 1.2095 1.2095 1.2020
1.2020 1.2736 1.1959 1.1959 1.0807 1.0807 0.9279 0.9279 0.8491 0.8261
0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.71350147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93605660
PAW double counting = 3662.18616033 -3651.86584993
entropy T*S EENTRO = -0.05380021
eigenvalues EBANDS = -536.73660656
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00046937 eV
energy without entropy = -100.94666916 energy(sigma->0) = -100.98253597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6085271E-05 (-0.2135860E-07)
number of electron 44.9999961 magnetization
augmentation part 1.7746906 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2606.23830518
-Hartree energ DENC = -4039.71407182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93606832
PAW double counting = 3662.20289300 -3651.88257516
entropy T*S EENTRO = -0.05383129
eigenvalues EBANDS = -536.73603039
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00047546 eV
energy without entropy = -100.94664417 energy(sigma->0) = -100.98253169
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6003 2 -80.2138 3 -80.1462 4 -59.6857 5 -57.9671
6 -59.4455 7 -57.8763 8 -41.8183 9 -41.8504 10 -41.5294
11 -41.7083 12 -41.6468 13 -41.6603 14 -41.7093 15 -41.7338
16 -41.6947 17 -41.7358 18 -41.7156 19 -41.6920 20 -41.8017
E-fermi : -5.8836 XC(G=0): -0.6218 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0577 2.00000
2 -24.5775 2.00000
3 -17.5883 2.00000
4 -16.7688 2.00000
5 -16.6123 2.00000
6 -16.4492 2.00000
7 -12.7956 2.00000
8 -11.7826 2.00000
9 -10.9086 2.00000
10 -10.7628 2.00000
11 -10.5620 2.00000
12 -10.3748 2.00000
13 -9.9341 2.00000
14 -9.5818 2.00000
15 -9.3980 2.00000
16 -9.2836 2.00000
17 -8.7404 2.00000
18 -7.8983 2.00000
19 -7.3149 2.00000
20 -6.6014 2.00000
21 -6.4055 2.00140
22 -6.0283 1.93559
23 -5.8910 1.06300
24 -0.6104 -0.00000
25 -0.1509 0.00000
26 -0.0353 0.00000
27 0.2171 0.00000
28 0.2294 0.00000
29 0.4044 0.00000
30 0.4790 0.00000
31 0.5154 0.00000
32 0.5810 0.00000
33 0.6432 0.00000
34 0.7413 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.368 -0.000 0.012 0.007 -0.001 0.022 0.012
27.368 38.198 -0.000 0.017 0.009 -0.001 0.031 0.017
-0.000 -0.000 4.349 -0.000 0.003 8.114 -0.001 0.005
0.012 0.017 -0.000 4.347 0.002 -0.001 8.109 0.004
0.007 0.009 0.003 0.002 4.349 0.005 0.004 8.113
-0.001 -0.001 8.114 -0.001 0.005 15.147 -0.002 0.010
0.022 0.031 -0.001 8.109 0.004 -0.002 15.138 0.007
0.012 0.017 0.005 0.004 8.113 0.010 0.007 15.144
total augmentation occupancy for first ion, spin component: 1
9.755 -4.798 -1.167 0.712 0.723 0.489 -0.306 -0.307
-4.798 2.541 0.799 -0.598 -0.580 -0.313 0.228 0.218
-1.167 0.799 4.648 -0.370 0.399 -1.438 0.159 -0.239
0.712 -0.598 -0.370 4.260 0.139 0.158 -1.174 -0.110
0.723 -0.580 0.399 0.139 5.089 -0.241 -0.112 -1.608
0.489 -0.313 -1.438 0.158 -0.241 0.467 -0.063 0.109
-0.306 0.228 0.159 -1.174 -0.112 -0.063 0.341 0.053
-0.307 0.218 -0.239 -0.110 -1.608 0.109 0.053 0.527
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 829.10965 926.91162 850.21648 84.03928 -350.86544 62.68890
Hartree 1219.07099 1436.75649 1383.85779 68.73865 -249.19085 31.25838
E(xc) -172.33315 -172.69972 -172.83346 0.09245 -0.26234 0.15767
Local -2480.66710 -2807.34074 -2686.49890 -148.16316 588.54463 -86.98042
n-local -64.99872 -69.12709 -67.02899 -1.83298 -2.10937 -0.53644
augment 7.85591 9.07057 8.90247 0.15463 0.78917 -0.21363
Kinetic 653.41342 672.95186 679.93247 -3.18467 12.99774 -6.18837
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8635025 -1.7914902 -1.7666305 -0.1557967 -0.0964564 0.1860835
in kB -2.4436774 -0.6378411 -0.6289901 -0.0554698 -0.0343423 0.0662531
external PRESSURE = -1.2368362 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.509E+02 -.742E+02 0.414E+02 -.532E+02 0.734E+02 -.455E+02 0.283E+01 0.708E+00 0.417E+01 -.625E-03 -.707E-03 0.165E-04
-.609E+02 -.115E+03 -.928E+02 0.508E+02 0.124E+03 0.111E+03 0.962E+01 -.827E+01 -.181E+02 -.166E-02 -.547E-03 -.146E-03
0.160E+03 0.137E+03 0.517E+02 -.184E+03 -.145E+03 -.718E+02 0.240E+02 0.750E+01 0.200E+02 0.362E-03 0.165E-03 -.179E-04
-.206E+03 -.226E+02 0.868E+01 0.213E+03 0.222E+02 -.970E+01 -.728E+01 0.130E+00 0.947E+00 -.103E-02 -.217E-03 -.919E-05
0.103E+03 -.987E+02 -.289E+02 -.997E+02 0.980E+02 0.290E+02 -.313E+01 0.763E+00 -.164E+00 0.726E-03 -.710E-03 -.183E-03
-.213E+02 0.154E+03 -.148E+03 0.238E+02 -.157E+03 0.153E+03 -.244E+01 0.368E+01 -.510E+01 -.686E-03 0.812E-03 -.114E-02
0.154E+02 -.736E+01 0.149E+03 -.157E+02 0.736E+01 -.146E+03 0.349E+00 -.420E-02 -.268E+01 -.272E-03 -.167E-03 0.952E-03
-.552E+02 0.469E+02 -.307E+02 0.573E+02 -.514E+02 0.332E+02 -.211E+01 0.442E+01 -.270E+01 -.249E-03 -.912E-04 0.356E-04
-.467E+02 -.615E+00 0.616E+02 0.480E+02 0.276E+00 -.668E+02 -.141E+01 0.303E+00 0.532E+01 -.292E-03 -.576E-04 -.415E-04
-.157E+02 -.226E+01 0.147E+01 0.157E+02 0.226E+01 -.147E+01 -.178E-01 -.268E-02 0.239E-02 -.681E-04 -.119E-04 0.507E-05
0.712E+02 0.111E+02 0.223E+02 -.751E+02 -.137E+02 -.246E+02 0.399E+01 0.263E+01 0.228E+01 0.270E-03 -.550E-04 0.409E-04
0.356E+02 -.203E+02 -.628E+02 -.368E+02 0.204E+02 0.681E+02 0.147E+01 -.220E+00 -.521E+01 0.136E-03 -.106E-03 -.148E-03
0.210E+02 -.701E+02 0.169E+02 -.211E+02 0.752E+02 -.189E+02 0.297E+00 -.505E+01 0.198E+01 0.867E-04 -.198E-03 0.238E-04
-.836E+01 0.812E+02 0.276E+01 0.903E+01 -.866E+02 -.441E+01 -.638E+00 0.532E+01 0.170E+01 -.964E-04 0.296E-03 -.680E-04
-.562E+02 0.844E+01 -.468E+02 0.613E+02 -.646E+01 0.486E+02 -.496E+01 -.202E+01 -.172E+01 -.281E-03 0.176E-04 -.186E-03
0.410E+02 0.197E+02 -.678E+02 -.445E+02 -.196E+02 0.720E+02 0.353E+01 -.166E-01 -.427E+01 0.719E-04 0.985E-04 -.279E-03
-.178E+01 -.572E+02 0.498E+02 0.221E+01 0.621E+02 -.520E+02 -.409E+00 -.495E+01 0.214E+01 -.667E-04 -.159E-03 0.165E-03
-.450E+02 0.335E+02 0.478E+02 0.493E+02 -.365E+02 -.494E+02 -.432E+01 0.292E+01 0.144E+01 -.212E-03 0.456E-04 0.169E-03
0.522E+02 0.258E+02 0.496E+02 -.566E+02 -.282E+02 -.517E+02 0.444E+01 0.240E+01 0.199E+01 0.123E-03 0.407E-04 0.211E-03
-.538E+02 -.549E+02 -.246E+02 0.561E+02 0.594E+02 0.268E+02 -.266E+01 -.444E+01 -.213E+01 -.270E-03 0.106E-04 0.530E-04
-----------------------------------------------------------------------------------------------
-.211E+02 -.580E+01 0.733E-01 -.213E-13 0.284E-13 -.675E-13 0.211E+02 0.580E+01 -.769E-01 -.403E-02 -.154E-02 -.542E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.33277 7.12857 7.04932 0.501115 -0.020510 0.090233
8.85431 7.48280 7.62975 -0.436373 0.425677 0.272111
6.86854 5.63257 7.60130 0.013279 -0.071119 -0.096758
10.26648 7.42434 7.41038 -0.399982 -0.226443 -0.074480
5.84310 8.19352 7.53385 0.044876 0.023643 -0.030311
7.38407 4.87980 8.68074 0.047590 -0.027043 0.001493
7.40494 7.03974 5.19080 0.022558 -0.004032 0.064434
10.67630 6.54674 7.93749 -0.011659 -0.063095 -0.111738
10.53385 7.35988 6.33792 -0.161903 -0.035868 0.098869
14.02259 7.95094 6.87056 -0.019231 -0.000571 0.002110
5.02308 7.63507 7.04509 0.030627 0.005348 -0.026776
5.55893 8.23463 8.59522 0.302447 -0.044888 0.068489
5.79600 9.21263 7.12793 0.231992 0.058729 -0.024769
7.51106 3.83789 8.34992 0.037883 -0.066282 0.050347
8.35513 5.27490 9.01608 0.058943 -0.036391 0.082259
6.67908 4.88809 9.53087 0.008909 0.026804 -0.012054
7.48912 8.04743 4.76186 0.025412 0.015207 -0.097516
8.28493 6.44990 4.90122 0.008474 -0.026443 -0.163055
6.50284 6.55705 4.79192 -0.000039 -0.013574 -0.068421
10.77468 8.30888 7.83214 -0.304917 0.080850 -0.024464
-----------------------------------------------------------------------------------
total drift: 0.019789 0.002211 -0.004112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.0004754567 eV
energy without entropy= -100.9466441664 energy(sigma->0) = -100.98253169
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.666 0.935 0.324 1.925
2 1.220 2.953 0.009 4.183
3 1.237 2.942 0.012 4.191
4 0.664 1.435 0.040 2.138
5 0.672 1.492 0.017 2.181
6 0.666 1.453 0.042 2.161
7 0.672 1.510 0.017 2.199
8 0.167 0.002 0.000 0.169
9 0.165 0.002 0.000 0.167
10 0.099 0.000 0.000 0.099
11 0.161 0.002 0.000 0.163
12 0.161 0.002 0.000 0.164
13 0.162 0.002 0.000 0.165
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.166 0.002 0.000 0.168
--------------------------------------------------
tot 7.86 12.75 0.46 21.07
total amount of memory used by VASP MPI-rank0 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 78.005
User time (sec): 71.843
System time (sec): 6.161
Elapsed time (sec): 81.137
Maximum memory used (kb): 1151264.
Average memory used (kb): N/A
Minor page faults: 164078
Major page faults: 0
Voluntary context switches: 7903