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 2024.08.29 17:54:25
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
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 = 3
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 0.370 0.724 0.198- 21 1.46
2 0.317 0.965 0.502-
3 0.981 0.324 0.130- 11 0.80
4 0.086 0.208 0.695-
5 0.444 0.922 0.832-
6 0.079 0.486 0.292-
7 0.166 0.305 0.487-
8 0.858 0.117 0.310- 10 1.12
9 0.591 0.459 0.155-
10 0.951 0.106 0.311- 8 1.12
11 0.962 0.291 0.200- 3 0.80
12 0.856 0.339 0.297-
13 0.690 0.764 0.459-
14 0.787 0.719 0.285-
15 0.091 0.693 0.825-
16 0.683 0.649 0.338-
17 0.203 0.124 0.424-
18 0.889 0.613 0.080- 20 0.76
19 0.934 0.596 0.283-
20 0.937 0.625 0.032- 18 0.76
21 0.294 0.611 0.179- 1 1.46
22 0.152 0.920 0.124-
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.2000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 12.0000000000, 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 .
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 : 1200.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
12.000000000 10.000000000 10.000000000 0.083333333 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.369958430 0.723532140 0.197890060
0.316667100 0.964839060 0.501532950
0.980896030 0.324066910 0.130276420
0.085840460 0.207782960 0.695454300
0.444019710 0.922489300 0.831832380
0.079065420 0.486066740 0.292293710
0.165530180 0.305254000 0.487445900
0.858293370 0.116529240 0.310200240
0.591179630 0.458523270 0.155470250
0.951283680 0.105915570 0.310797730
0.961684640 0.290582140 0.199603190
0.856295910 0.338645790 0.296856500
0.690126340 0.763960710 0.458951990
0.786951300 0.719376520 0.285165710
0.090649730 0.692914960 0.824918950
0.682851960 0.649110270 0.337882150
0.203231350 0.123855460 0.423857650
0.888743330 0.612928740 0.079533220
0.933515470 0.596400680 0.283494630
0.936714820 0.625429850 0.031904370
0.293614170 0.610942530 0.178939860
0.152276880 0.920376970 0.124114950
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
21 21
22 22
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.041667 0.050000 0.000000 1.000000
0.041667 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.041667 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 42
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 150000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 120 NGYF= 100 NGZF= 100
support grid NGXF= 120 NGYF= 100 NGZF= 100
ions per type = 1 4 4 13
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 19.57 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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= -0.329E-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 = 57.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 54.55 368.09
Fermi-wavevector in a.u.,A,eV,Ry = 0.592888 1.120396 4.782669 0.351516
Thomas-Fermi vector in A = 1.641876
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 13
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 : 1200.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
12.000000000 10.000000000 10.000000000 0.083333333 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04166667 0.05000000 0.00000000 0.125
0.04166667 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04166667 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.36995843 0.72353214 0.19789006
0.31666710 0.96483906 0.50153295
0.98089603 0.32406691 0.13027642
0.08584046 0.20778296 0.69545430
0.44401971 0.92248930 0.83183238
0.07906542 0.48606674 0.29229371
0.16553018 0.30525400 0.48744590
0.85829337 0.11652924 0.31020024
0.59117963 0.45852327 0.15547025
0.95128368 0.10591557 0.31079773
0.96168464 0.29058214 0.19960319
0.85629591 0.33864579 0.29685650
0.69012634 0.76396071 0.45895199
0.78695130 0.71937652 0.28516571
0.09064973 0.69291496 0.82491895
0.68285196 0.64911027 0.33788215
0.20323135 0.12385546 0.42385765
0.88874333 0.61292874 0.07953322
0.93351547 0.59640068 0.28349463
0.93671482 0.62542985 0.03190437
0.29361417 0.61094253 0.17893986
0.15227688 0.92037697 0.12411495
position of ions in cartesian coordinates (Angst):
4.43950116 7.23532140 1.97890060
3.80000520 9.64839060 5.01532950
11.77075236 3.24066910 1.30276420
1.03008552 2.07782960 6.95454300
5.32823652 9.22489300 8.31832380
0.94878504 4.86066740 2.92293710
1.98636216 3.05254000 4.87445900
10.29952044 1.16529240 3.10200240
7.09415556 4.58523270 1.55470250
11.41540416 1.05915570 3.10797730
11.54021568 2.90582140 1.99603190
10.27555092 3.38645790 2.96856500
8.28151608 7.63960710 4.58951990
9.44341560 7.19376520 2.85165710
1.08779676 6.92914960 8.24918950
8.19422352 6.49110270 3.37882150
2.43877620 1.23855460 4.23857650
10.66491996 6.12928740 0.79533220
11.20218564 5.96400680 2.83494630
11.24057784 6.25429850 0.31904370
3.52337004 6.10942530 1.78939860
1.82732256 9.20376970 1.24114950
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21811
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21788
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 21788
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 21784
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 21784
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 21712
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 21760
maximum and minimum number of plane-waves per node : 21840 21712
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 19 IYMAX= 16 IZMAX= 16
IXMIN= -20 IYMIN= -16 IZMIN= -16
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 120910. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1860. kBytes
fftplans : 14303. kBytes
grid : 35296. kBytes
one-center: 67. kBytes
wavefun : 39384. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 33 NGZ = 33
(NGX =120 NGY =100 NGZ =100)
gives a total of 42471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 1348 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.167
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3179887E+03 (-0.1530127E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1656.43240266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.96559923
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.01567913
eigenvalues EBANDS = -278.41835345
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.98874723 eV
energy without entropy = 318.00442636 energy(sigma->0) = 317.99397360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) :-0.2926247E+03 (-0.2824865E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1656.43240266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.96559923
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = 0.00000341
eigenvalues EBANDS = -571.05868921
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25.36409401 eV
energy without entropy = 25.36409060 energy(sigma->0) = 25.36409288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 807
total energy-change (2. order) :-0.8580267E+02 (-0.7713172E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1656.43240266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.96559923
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02099843
eigenvalues EBANDS = -656.84036048
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.43857911 eV
energy without entropy = -60.41758068 energy(sigma->0) = -60.43157963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.6143114E+01 (-0.5935828E+01)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1656.43240266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.96559923
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02329668
eigenvalues EBANDS = -662.98117650
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.58169337 eV
energy without entropy = -66.55839669 energy(sigma->0) = -66.57392781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) :-0.2974935E+00 (-0.2939654E+00)
number of electron 56.9999962 magnetization
augmentation part 3.2528840 magnetization
Broyden mixing:
rms(total) = 0.27393E+01 rms(broyden)= 0.27376E+01
rms(prec ) = 0.40710E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1656.43240266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.96559923
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02192829
eigenvalues EBANDS = -663.28003836
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.87918684 eV
energy without entropy = -66.85725855 energy(sigma->0) = -66.87187741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6990802E+02 (-0.3043109E+02)
number of electron 57.0000021 magnetization
augmentation part 0.1213579 magnetization
Broyden mixing:
rms(total) = 0.63797E+01 rms(broyden)= 0.63757E+01
rms(prec ) = 0.95053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2894
0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1807.86614240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05333463
PAW double counting = 2323.69829243 -2317.39215548
entropy T*S EENTRO = -0.03091095
eigenvalues EBANDS = -588.13364597
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.78720925 eV
energy without entropy = -136.75629829 energy(sigma->0) = -136.77690559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) : 0.8881569E+02 (-0.7372727E+01)
number of electron 56.9999963 magnetization
augmentation part 1.8675403 magnetization
Broyden mixing:
rms(total) = 0.22180E+01 rms(broyden)= 0.22118E+01
rms(prec ) = 0.33049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2033
0.2696 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1725.30658706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.26954788
PAW double counting = 2196.57714582 -2189.33554228
entropy T*S EENTRO = -0.13844678
eigenvalues EBANDS = -578.92165371
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.97151763 eV
energy without entropy = -47.83307085 energy(sigma->0) = -47.92536870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) :-0.9828596E+00 (-0.2451394E+01)
number of electron 56.9999987 magnetization
augmentation part 2.1399386 magnetization
Broyden mixing:
rms(total) = 0.20895E+01 rms(broyden)= 0.20852E+01
rms(prec ) = 0.31871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2286
0.3031 0.3031 0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.59886870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.14638008
PAW double counting = 2202.07011493 -2194.78064210
entropy T*S EENTRO = 0.01511202
eigenvalues EBANDS = -581.69049199
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.95437726 eV
energy without entropy = -48.96948928 energy(sigma->0) = -48.95941460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.8266046E+00 (-0.2026525E+01)
number of electron 56.9999962 magnetization
augmentation part 2.1433152 magnetization
Broyden mixing:
rms(total) = 0.21159E+01 rms(broyden)= 0.21125E+01
rms(prec ) = 0.30796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2233
0.4292 0.2880 0.0966 0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1720.14179221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.96361114
PAW double counting = 2209.16483957 -2201.77187845
entropy T*S EENTRO = -0.09716531
eigenvalues EBANDS = -584.12940593
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.12777269 eV
energy without entropy = -48.03060738 energy(sigma->0) = -48.09538425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.1585140E+00 (-0.1696113E+01)
number of electron 56.9999980 magnetization
augmentation part 2.0422417 magnetization
Broyden mixing:
rms(total) = 0.23595E+01 rms(broyden)= 0.23571E+01
rms(prec ) = 0.34844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3087
0.8876 0.2641 0.2641 0.0639 0.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1719.58404948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.93017471
PAW double counting = 2216.39741259 -2208.95962023
entropy T*S EENTRO = -0.16936836
eigenvalues EBANDS = -584.46782637
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.96925865 eV
energy without entropy = -47.79989028 energy(sigma->0) = -47.91280252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.4873527E+00 (-0.9104187E+00)
number of electron 57.0000003 magnetization
augmentation part 2.2232615 magnetization
Broyden mixing:
rms(total) = 0.20428E+01 rms(broyden)= 0.20395E+01
rms(prec ) = 0.33017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2858
0.9616 0.2661 0.2474 0.1127 0.0634 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1721.62258077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.88546983
PAW double counting = 2248.62102092 -2241.04415974
entropy T*S EENTRO = -0.02398594
eigenvalues EBANDS = -582.18168877
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.48190598 eV
energy without entropy = -47.45792004 energy(sigma->0) = -47.47391066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) : 0.1197252E+01 (-0.6761625E+00)
number of electron 56.9999974 magnetization
augmentation part 2.2672869 magnetization
Broyden mixing:
rms(total) = 0.12062E+01 rms(broyden)= 0.12029E+01
rms(prec ) = 0.20122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3248
1.1586 0.3484 0.3484 0.2146 0.0647 0.0647 0.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.24289400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.03420147
PAW double counting = 2259.82147172 -2252.24234033
entropy T*S EENTRO = -0.01874586
eigenvalues EBANDS = -579.52036588
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.28465437 eV
energy without entropy = -46.26590851 energy(sigma->0) = -46.27840575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1137
total energy-change (2. order) : 0.2772561E+00 (-0.6899127E+00)
number of electron 56.9999971 magnetization
augmentation part 1.5784094 magnetization
Broyden mixing:
rms(total) = 0.17464E+01 rms(broyden)= 0.17435E+01
rms(prec ) = 0.27575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3872
1.6618 0.5938 0.2481 0.2481 0.1524 0.0643 0.0643 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1725.51574209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.10137490
PAW double counting = 2280.14105319 -2272.51078010
entropy T*S EENTRO = -0.26709943
eigenvalues EBANDS = -576.84022326
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.00739828 eV
energy without entropy = -45.74029886 energy(sigma->0) = -45.91836514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1724394E-01 (-0.5071167E+00)
number of electron 56.9999997 magnetization
augmentation part 2.2646225 magnetization
Broyden mixing:
rms(total) = 0.13317E+01 rms(broyden)= 0.13273E+01
rms(prec ) = 0.20234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3965
1.7172 0.7697 0.2997 0.2997 0.1748 0.1156 0.0642 0.0642 0.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1724.01160339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.95625844
PAW double counting = 2299.88330506 -2292.09109749
entropy T*S EENTRO = -0.08830847
eigenvalues EBANDS = -578.52272699
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.99015434 eV
energy without entropy = -45.90184587 energy(sigma->0) = -45.96071818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.2319821E+00 (-0.2838226E+00)
number of electron 56.9999982 magnetization
augmentation part 2.4669333 magnetization
Broyden mixing:
rms(total) = 0.11672E+01 rms(broyden)= 0.11658E+01
rms(prec ) = 0.18829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4147
1.9695 0.5728 0.5728 0.2750 0.2750 0.1488 0.1407 0.0642 0.0642 0.0637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1721.07344069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.80821249
PAW double counting = 2299.08450982 -2291.22040534
entropy T*S EENTRO = 0.00910147
eigenvalues EBANDS = -581.25016847
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.75817221 eV
energy without entropy = -45.76727369 energy(sigma->0) = -45.76120604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) : 0.3709740E+00 (-0.1131420E+00)
number of electron 56.9999983 magnetization
augmentation part 2.1122013 magnetization
Broyden mixing:
rms(total) = 0.56564E+00 rms(broyden)= 0.56482E+00
rms(prec ) = 0.89795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4465
2.1001 0.9352 0.5797 0.2933 0.2649 0.2649 0.1494 0.1321 0.0642 0.0642
0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1725.81809458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.98552727
PAW double counting = 2317.46335203 -2309.61507520
entropy T*S EENTRO = -0.22602743
eigenvalues EBANDS = -576.06089875
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.38719817 eV
energy without entropy = -45.16117074 energy(sigma->0) = -45.31185569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3087272E-01 (-0.8337924E-01)
number of electron 56.9999971 magnetization
augmentation part 1.8543893 magnetization
Broyden mixing:
rms(total) = 0.78749E+00 rms(broyden)= 0.78548E+00
rms(prec ) = 0.11815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
2.1107 1.1792 0.4348 0.4348 0.2587 0.2587 0.1835 0.1530 0.1267 0.0642
0.0642 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1725.68526831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.94864778
PAW double counting = 2317.82079797 -2309.94899946
entropy T*S EENTRO = -0.27063818
eigenvalues EBANDS = -576.16662919
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.41807089 eV
energy without entropy = -45.14743271 energy(sigma->0) = -45.32785817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.7288632E-01 (-0.1675644E+00)
number of electron 56.9999980 magnetization
augmentation part 2.3324154 magnetization
Broyden mixing:
rms(total) = 0.92865E+00 rms(broyden)= 0.92736E+00
rms(prec ) = 0.14712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4370
2.1391 1.0883 0.5663 0.3984 0.3984 0.2494 0.2494 0.1582 0.0642 0.0642
0.0636 0.1301 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.13986072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.81854104
PAW double counting = 2310.99544303 -2303.08316977
entropy T*S EENTRO = -0.05232029
eigenvalues EBANDS = -578.91360899
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.49095721 eV
energy without entropy = -45.43863692 energy(sigma->0) = -45.47351711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.1165116E+00 (-0.3084397E-01)
number of electron 56.9999979 magnetization
augmentation part 2.0984336 magnetization
Broyden mixing:
rms(total) = 0.36171E+00 rms(broyden)= 0.36111E+00
rms(prec ) = 0.57473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4380
2.1116 1.1822 0.6251 0.6251 0.2609 0.2609 0.2419 0.2419 0.0642 0.0642
0.0636 0.1407 0.1407 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1724.60753067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.86109936
PAW double counting = 2314.08941387 -2306.19260657
entropy T*S EENTRO = -0.19492247
eigenvalues EBANDS = -577.21391765
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.37444563 eV
energy without entropy = -45.17952316 energy(sigma->0) = -45.30947147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) : 0.7498673E-02 (-0.1469912E-01)
number of electron 56.9999980 magnetization
augmentation part 2.0300124 magnetization
Broyden mixing:
rms(total) = 0.32964E+00 rms(broyden)= 0.32925E+00
rms(prec ) = 0.47837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4650
2.1607 1.2928 0.7737 0.7737 0.3348 0.3348 0.2438 0.2438 0.2321 0.0642
0.0642 0.0636 0.1537 0.1315 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1724.44118075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.83988012
PAW double counting = 2311.80720030 -2303.91098503
entropy T*S EENTRO = -0.26656452
eigenvalues EBANDS = -577.27931557
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.36694696 eV
energy without entropy = -45.10038244 energy(sigma->0) = -45.27809212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.8899144E-02 (-0.1151732E-01)
number of electron 56.9999977 magnetization
augmentation part 2.0871058 magnetization
Broyden mixing:
rms(total) = 0.25033E+00 rms(broyden)= 0.24930E+00
rms(prec ) = 0.36843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4763
2.0735 1.6959 0.7782 0.5999 0.5999 0.2926 0.2926 0.2338 0.2338 0.2354
0.0642 0.0642 0.0636 0.1517 0.1330 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1724.23060503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.80736814
PAW double counting = 2310.37788651 -2302.47232560
entropy T*S EENTRO = -0.25126616
eigenvalues EBANDS = -577.49092246
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.37584610 eV
energy without entropy = -45.12457994 energy(sigma->0) = -45.29209072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5716355E-03 (-0.1979766E-02)
number of electron 56.9999978 magnetization
augmentation part 2.0675101 magnetization
Broyden mixing:
rms(total) = 0.16213E+00 rms(broyden)= 0.16205E+00
rms(prec ) = 0.24172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5057
1.9982 1.9982 0.8490 0.6886 0.6886 0.4669 0.3103 0.3103 0.2420 0.2420
0.2180 0.0642 0.0642 0.0636 0.1521 0.1327 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1724.21839084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.78908234
PAW double counting = 2309.22184711 -2301.31398122
entropy T*S EENTRO = -0.26115341
eigenvalues EBANDS = -577.47784021
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.37641774 eV
energy without entropy = -45.11526433 energy(sigma->0) = -45.28936660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) :-0.8965331E-02 (-0.4190556E-02)
number of electron 56.9999980 magnetization
augmentation part 1.9984119 magnetization
Broyden mixing:
rms(total) = 0.21253E+00 rms(broyden)= 0.21214E+00
rms(prec ) = 0.32002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5636
2.2186 2.2186 1.0684 1.0684 0.7398 0.4628 0.4628 0.3108 0.3108 0.2406
0.2406 0.2172 0.0642 0.0642 0.0636 0.1519 0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1724.40930085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.78343418
PAW double counting = 2308.84558538 -2300.93863665
entropy T*S EENTRO = -0.27814581
eigenvalues EBANDS = -577.27233781
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.38538307 eV
energy without entropy = -45.10723726 energy(sigma->0) = -45.29266780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 777
total energy-change (2. order) :-0.5511595E-02 (-0.3255900E-02)
number of electron 56.9999979 magnetization
augmentation part 2.0581887 magnetization
Broyden mixing:
rms(total) = 0.72441E-01 rms(broyden)= 0.71997E-01
rms(prec ) = 0.11557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5877
2.7616 2.2339 1.1036 0.8957 0.8957 0.5057 0.5057 0.3539 0.3132 0.3132
0.2408 0.2408 0.2185 0.0642 0.0642 0.0636 0.1519 0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1724.02982002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.74836355
PAW double counting = 2307.46736857 -2299.55112337
entropy T*S EENTRO = -0.25242138
eigenvalues EBANDS = -577.65728051
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.39089466 eV
energy without entropy = -45.13847329 energy(sigma->0) = -45.30675420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 807
total energy-change (2. order) :-0.4344839E-02 (-0.5385086E-03)
number of electron 56.9999980 magnetization
augmentation part 2.0264337 magnetization
Broyden mixing:
rms(total) = 0.39745E-01 rms(broyden)= 0.39542E-01
rms(prec ) = 0.58415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
2.9272 2.2418 1.1379 0.9471 0.9471 0.5794 0.5794 0.3791 0.3791 0.3118
0.3118 0.2401 0.2401 0.2177 0.0642 0.0642 0.0636 0.1519 0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1724.03866361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.73925180
PAW double counting = 2307.17611200 -2299.25893525
entropy T*S EENTRO = -0.26802126
eigenvalues EBANDS = -577.62900169
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.39523950 eV
energy without entropy = -45.12721825 energy(sigma->0) = -45.30589908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.2179985E-02 (-0.2574125E-03)
number of electron 56.9999980 magnetization
augmentation part 2.0465754 magnetization
Broyden mixing:
rms(total) = 0.27143E-01 rms(broyden)= 0.27018E-01
rms(prec ) = 0.40056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
2.8995 2.4138 1.3044 1.1020 1.1020 0.7316 0.7316 0.4567 0.4567 0.3117
0.3117 0.3401 0.2403 0.2403 0.2180 0.0642 0.0642 0.0636 0.1519 0.1327
0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.79989510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.72543897
PAW double counting = 2306.72828816 -2298.80865103
entropy T*S EENTRO = -0.26249857
eigenvalues EBANDS = -577.86412040
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.39741949 eV
energy without entropy = -45.13492092 energy(sigma->0) = -45.30991996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2138026E-02 (-0.2089411E-03)
number of electron 56.9999979 magnetization
augmentation part 2.0423256 magnetization
Broyden mixing:
rms(total) = 0.46975E-01 rms(broyden)= 0.46911E-01
rms(prec ) = 0.69098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
3.7115 2.4883 1.8784 1.0116 1.0116 0.7798 0.7798 0.5129 0.5129 0.3115
0.3115 0.3453 0.3453 0.2403 0.2403 0.2180 0.0642 0.0642 0.0636 0.1519
0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.64394068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.71612251
PAW double counting = 2306.75170530 -2298.83176385
entropy T*S EENTRO = -0.26263265
eigenvalues EBANDS = -578.01306664
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.39955751 eV
energy without entropy = -45.13692487 energy(sigma->0) = -45.31201330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) :-0.7202773E-03 (-0.5913565E-04)
number of electron 56.9999979 magnetization
augmentation part 2.0392977 magnetization
Broyden mixing:
rms(total) = 0.25684E-01 rms(broyden)= 0.25645E-01
rms(prec ) = 0.37580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
4.1995 2.3968 1.9384 1.0233 1.0233 0.7417 0.7417 0.6091 0.6091 0.3118
0.3118 0.3798 0.3798 0.3521 0.2403 0.2403 0.2180 0.0642 0.0642 0.0636
0.1519 0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.58565641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.71203974
PAW double counting = 2306.88238133 -2298.96250630
entropy T*S EENTRO = -0.26385454
eigenvalues EBANDS = -578.06670012
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40027779 eV
energy without entropy = -45.13642325 energy(sigma->0) = -45.31232628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3663108E-03 (-0.6942060E-04)
number of electron 56.9999980 magnetization
augmentation part 2.0480173 magnetization
Broyden mixing:
rms(total) = 0.22110E-01 rms(broyden)= 0.22048E-01
rms(prec ) = 0.34525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
4.4166 2.3976 1.9949 1.0670 1.0670 0.8916 0.7104 0.7104 0.5362 0.5362
0.3117 0.3117 0.3606 0.3606 0.3382 0.2403 0.2403 0.2180 0.0642 0.0642
0.0636 0.1519 0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.51990800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.70876217
PAW double counting = 2306.86721940 -2298.94683815
entropy T*S EENTRO = -0.26090728
eigenvalues EBANDS = -578.13299075
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40064410 eV
energy without entropy = -45.13973683 energy(sigma->0) = -45.31367501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.1785389E-03 (-0.2329079E-04)
number of electron 56.9999979 magnetization
augmentation part 2.0405729 magnetization
Broyden mixing:
rms(total) = 0.26803E-02 rms(broyden)= 0.25794E-02
rms(prec ) = 0.37553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
4.6645 2.4876 2.0767 1.2070 1.2070 1.0126 0.7845 0.7845 0.5857 0.5857
0.4466 0.3117 0.3117 0.3598 0.3598 0.3309 0.2403 0.2403 0.2180 0.0642
0.0642 0.0636 0.1519 0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.51887693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.70909264
PAW double counting = 2306.98684849 -2299.06702856
entropy T*S EENTRO = -0.26380072
eigenvalues EBANDS = -578.13107606
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40082264 eV
energy without entropy = -45.13702192 energy(sigma->0) = -45.31288907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3117622E-03 (-0.5357189E-05)
number of electron 56.9999979 magnetization
augmentation part 2.0418979 magnetization
Broyden mixing:
rms(total) = 0.62998E-02 rms(broyden)= 0.62917E-02
rms(prec ) = 0.95942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7934
5.0668 2.7087 2.1791 1.6317 1.0954 1.0954 0.8447 0.8447 0.6294 0.6294
0.4867 0.4619 0.3117 0.3117 0.3611 0.3611 0.3257 0.2403 0.2403 0.2180
0.0642 0.0642 0.0636 0.1519 0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.47659526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.70779581
PAW double counting = 2307.04500792 -2299.12517757
entropy T*S EENTRO = -0.26308633
eigenvalues EBANDS = -578.17309748
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40113440 eV
energy without entropy = -45.13804807 energy(sigma->0) = -45.31343896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 675
total energy-change (2. order) :-0.1901633E-03 (-0.4236100E-05)
number of electron 56.9999979 magnetization
augmentation part 2.0399330 magnetization
Broyden mixing:
rms(total) = 0.40812E-02 rms(broyden)= 0.40711E-02
rms(prec ) = 0.60717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8217
5.3586 2.8011 2.4063 1.9158 1.0443 1.0443 1.0206 0.7536 0.7536 0.7021
0.5175 0.5175 0.3117 0.3117 0.4010 0.3595 0.3595 0.3239 0.2403 0.2403
0.2180 0.0642 0.0642 0.0636 0.1519 0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.46061271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.70747116
PAW double counting = 2307.11375303 -2299.19401774
entropy T*S EENTRO = -0.26410508
eigenvalues EBANDS = -578.18783172
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40132457 eV
energy without entropy = -45.13721949 energy(sigma->0) = -45.31328954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.8857906E-04 (-0.2633334E-05)
number of electron 56.9999979 magnetization
augmentation part 2.0398419 magnetization
Broyden mixing:
rms(total) = 0.34899E-02 rms(broyden)= 0.34775E-02
rms(prec ) = 0.51522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
5.5168 3.1154 2.3696 1.8947 1.1250 1.1250 1.0587 0.8264 0.8264 0.5943
0.5943 0.4771 0.4771 0.3117 0.3117 0.3621 0.3554 0.3554 0.3229 0.2403
0.2403 0.2180 0.0642 0.0642 0.0636 0.1519 0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.44534940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.70706744
PAW double counting = 2307.12526079 -2299.20556510
entropy T*S EENTRO = -0.26432420
eigenvalues EBANDS = -578.20252116
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40141315 eV
energy without entropy = -45.13708894 energy(sigma->0) = -45.31330508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3720888E-04 (-0.9764536E-06)
number of electron 56.9999979 magnetization
augmentation part 2.0393578 magnetization
Broyden mixing:
rms(total) = 0.34102E-02 rms(broyden)= 0.34057E-02
rms(prec ) = 0.52493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
5.6311 3.3205 2.3450 1.7777 1.3320 1.3320 1.0167 1.0167 0.7452 0.7452
0.6595 0.5271 0.5271 0.4790 0.3117 0.3117 0.3565 0.3565 0.3548 0.3234
0.2403 0.2403 0.2180 0.0642 0.0642 0.0636 0.1519 0.1327 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.43567644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.70681915
PAW double counting = 2307.12577964 -2299.20612454
entropy T*S EENTRO = -0.26433180
eigenvalues EBANDS = -578.21193487
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40145035 eV
energy without entropy = -45.13711856 energy(sigma->0) = -45.31333976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.3099113E-04 (-0.1550775E-05)
number of electron 56.9999979 magnetization
augmentation part 2.0403416 magnetization
Broyden mixing:
rms(total) = 0.18498E-02 rms(broyden)= 0.18421E-02
rms(prec ) = 0.27750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
6.0003 3.6796 2.5375 2.0045 1.9105 1.1223 1.0637 1.0637 0.8343 0.8343
0.6182 0.6182 0.4960 0.4960 0.0642 0.0642 0.0636 0.3117 0.3117 0.1082
0.1327 0.1519 0.2403 0.2403 0.2180 0.4178 0.3566 0.3566 0.3391 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.41999643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.70619597
PAW double counting = 2307.09952638 -2299.17975050
entropy T*S EENTRO = -0.26378857
eigenvalues EBANDS = -578.22768669
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40148135 eV
energy without entropy = -45.13769278 energy(sigma->0) = -45.31355182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1594520E-04 (-0.4019655E-06)
number of electron 56.9999979 magnetization
augmentation part 2.0403592 magnetization
Broyden mixing:
rms(total) = 0.18642E-02 rms(broyden)= 0.18633E-02
rms(prec ) = 0.27747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9113
6.1742 3.9268 2.6547 2.1155 1.8619 1.1383 1.1383 0.9089 0.9089 0.8633
0.6843 0.6843 0.5259 0.5259 0.4618 0.0642 0.0642 0.0636 0.3117 0.3117
0.1082 0.1327 0.1519 0.2403 0.2403 0.2180 0.3938 0.3568 0.3568 0.3228
0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.41220968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.70588637
PAW double counting = 2307.08509405 -2299.16527580
entropy T*S EENTRO = -0.26386834
eigenvalues EBANDS = -578.23514240
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40149729 eV
energy without entropy = -45.13762895 energy(sigma->0) = -45.31354118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3121398E-05 (-0.2413417E-06)
number of electron 56.9999979 magnetization
augmentation part 2.0403592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -514.17190856
-Hartree energ DENC = -1723.40945964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.70579445
PAW double counting = 2307.07877774 -2299.15898062
entropy T*S EENTRO = -0.26393025
eigenvalues EBANDS = -578.23772059
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40150041 eV
energy without entropy = -45.13757017 energy(sigma->0) = -45.31352366
--------------------------------------------------------------------------------------------------------
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 -95.9250 2 -79.9088 3 -79.7563 4 -80.0366 5 -79.8564
6 -62.8158 7 -62.5530 8 -61.5572 9 -62.6185 10 -42.9235
11 -47.6142 12 -41.3079 13 -42.2896 14 -42.8777 15 -41.7490
16 -42.6567 17 -41.4761 18 -40.7207 19 -41.2959 20 -40.6771
21 -41.7982 22 -41.3349
E-fermi : -5.6090 XC(G=0): -3.2561 alpha+bet : -1.0827
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1956 2.00000
2 -20.6112 2.00000
3 -20.5553 2.00000
4 -20.4895 2.00000
5 -15.8699 2.00000
6 -14.1416 2.00000
7 -14.0321 2.00000
8 -13.4860 2.00000
9 -13.0117 2.00000
10 -9.8976 2.00000
11 -9.7948 2.00000
12 -9.3857 2.00000
13 -7.7708 2.00000
14 -7.5054 2.00000
15 -7.1829 2.00000
16 -6.9612 2.00000
17 -6.8128 2.00000
18 -6.4904 2.00000
19 -6.3087 2.00001
20 -5.9529 2.03538
21 -5.8876 2.06402
22 -5.8537 2.07092
23 -5.7772 1.99975
24 -5.7350 1.86637
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.20628 10.20628 10.20628
Ewald -307.32563 -109.56247 -97.28586 -50.09956 -111.78937 10.90656
Hartree 440.20192 634.83775 648.45600 -75.49972 -68.35058 39.00006
E(xc) -208.33285 -208.37740 -208.59851 -0.27584 -0.17485 -0.37745
Local -758.22515 -1157.42648 -1135.97517 134.08374 166.28857 -62.13917
n-local -54.31723 -50.56549 -52.61026 4.95346 2.01405 2.57041
augment 18.20788 17.69206 18.09992 -1.19686 0.29736 0.03716
Kinetic 843.26736 840.51761 809.00945 -6.12748 7.14068 6.79363
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3174209 -22.6781283 -8.6981558 5.8377572 -4.5741577 -3.2087840
in kB -21.7861682 -30.2786525 -11.6133234 7.7942686 -6.1071765 -4.2842009
external PRESSURE = -21.2260480 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1200.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
12.000000000 10.000000000 10.000000000 0.083333333 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.254E+02 -.148E+02 0.395E+01 0.284E+02 0.165E+02 -.346E+01 -.244E+01 -.391E+00 -.536E+00 -.352E-03 -.327E-02 -.913E-03
-.338E+02 0.220E+02 0.264E+01 0.355E+02 -.232E+02 -.315E+00 -.234E+01 0.180E+01 -.291E+01 -.247E-02 -.165E-02 -.134E-02
-.104E+02 -.126E+02 0.134E+03 0.259E+02 0.361E+02 -.189E+03 -.101E+02 -.152E+02 0.420E+02 -.128E-03 0.249E-02 0.112E-02
0.304E+02 0.101E+02 -.571E+02 -.316E+02 -.120E+02 0.613E+02 0.230E+01 0.324E+01 -.696E+01 -.258E-02 0.266E-02 0.210E-02
-.357E+02 0.211E+01 -.132E+02 0.356E+02 -.135E+01 0.124E+02 -.475E-01 -.853E+00 0.763E+00 -.875E-03 -.217E-02 0.267E-02
-.234E+02 -.463E+02 -.190E+02 0.286E+02 0.475E+02 0.190E+02 -.774E+01 -.174E+01 -.743E+00 -.563E-03 0.360E-03 -.991E-03
-.342E+02 -.283E+02 -.202E+01 0.357E+02 0.318E+02 0.181E+01 -.260E+01 -.635E+01 0.146E+01 -.220E-02 0.371E-02 -.711E-03
0.687E+02 0.365E+02 -.162E+02 -.863E+02 -.398E+02 0.165E+02 0.171E+02 0.520E+01 -.326E+00 0.510E-03 0.663E-03 -.446E-03
0.877E+01 0.920E+01 0.119E+02 -.848E+01 -.104E+02 -.124E+02 -.377E+00 0.173E+01 0.824E+00 0.105E-02 0.869E-03 0.490E-03
-.302E+02 0.181E+02 -.410E+01 0.362E+02 -.185E+02 0.418E+01 -.559E+01 0.593E+00 -.413E-01 -.288E-03 0.213E-03 -.186E-03
0.289E+02 0.427E+02 -.732E+02 -.379E+02 -.561E+02 0.101E+03 0.438E+01 0.625E+01 -.131E+02 -.861E-06 0.490E-03 -.234E-04
0.230E+02 -.100E+02 -.142E+02 -.230E+02 0.856E+01 0.142E+02 0.183E+00 -.482E+00 -.316E-01 0.171E-03 0.337E-03 -.224E-03
0.115E+01 -.433E+01 -.106E+02 -.125E+01 0.349E+01 0.965E+01 -.164E-01 -.372E+00 -.413E+00 0.494E-03 -.444E-03 -.333E-03
-.346E+00 -.870E+01 0.108E+01 -.496E+00 0.753E+01 -.478E+00 -.477E+00 -.452E+00 0.245E+00 0.136E-04 -.400E-03 0.201E-04
0.174E+01 -.114E+01 0.289E+01 -.170E+01 0.121E+01 -.280E+01 -.584E-02 -.278E-02 0.348E-01 -.371E-03 -.313E-03 0.174E-03
0.700E+01 0.292E+01 -.481E+01 -.574E+01 -.137E+01 0.515E+01 0.577E+00 0.655E+00 0.657E-01 0.185E-03 -.361E-03 -.300E-03
-.209E+01 0.588E+01 0.118E+02 0.246E+01 -.518E+01 -.107E+02 -.912E-01 0.535E+00 0.198E+00 -.134E-02 0.129E-02 -.657E-03
0.216E+02 -.653E+01 -.149E+01 -.252E+02 0.566E+01 0.439E+01 0.373E+01 0.898E+00 -.305E+01 0.374E-03 -.150E-03 -.218E-03
0.111E+02 -.152E+02 -.670E+01 -.100E+02 0.145E+02 0.687E+01 0.324E+00 -.183E+00 0.809E-01 0.266E-03 -.327E-03 -.117E-03
-.100E+02 -.123E+02 0.225E+02 0.136E+02 0.131E+02 -.256E+02 -.377E+01 -.742E+00 0.311E+01 0.692E-03 -.128E-04 -.587E-03
0.632E+01 0.140E+02 0.599E+01 -.926E+01 -.175E+02 -.656E+01 0.207E+01 0.254E+01 0.467E+00 -.380E-03 -.390E-03 -.223E-03
0.172E+01 0.165E+00 0.467E+01 -.129E+01 -.507E+00 -.464E+01 0.101E+00 -.131E+00 0.635E-01 -.666E-03 -.422E-03 -.559E-03
-----------------------------------------------------------------------------------------------
0.486E+01 0.342E+01 -.213E+02 0.311E-13 0.117E-13 0.107E-13 -.485E+01 -.343E+01 0.213E+02 -.847E-02 0.317E-02 -.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.43950 7.23532 1.97890 0.594402 1.299119 -0.043141
3.80001 9.64839 5.01533 -0.681651 0.653882 -0.587619
11.77075 3.24067 1.30276 5.506674 8.259344 -13.105974
1.03009 2.07783 6.95454 1.133790 1.323665 -2.776900
5.32824 9.22489 8.31832 -0.092333 -0.099535 -0.000202
0.94879 4.86067 2.92294 -2.530954 -0.505658 -0.753980
1.98636 3.05254 4.87446 -1.083366 -2.871309 1.252379
10.29952 1.16529 3.10200 -0.536909 1.907249 -0.083944
7.09416 4.58523 1.55470 -0.081079 0.535952 0.252358
11.41540 1.05916 3.10798 0.434477 0.108694 0.035829
11.54022 2.90582 1.99603 -4.572097 -7.069003 14.462585
10.27555 3.38646 2.96856 0.174580 -1.936965 -0.017779
8.28152 7.63961 4.58952 -0.119003 -1.215210 -1.349444
9.44342 7.19377 2.85166 -1.319070 -1.629413 0.851364
1.08780 6.92915 8.24919 0.033503 0.068782 0.122405
8.19422 6.49110 3.37882 1.828623 2.205877 0.410525
2.43878 1.23855 4.23858 0.281600 1.231693 1.270542
10.66492 6.12929 0.79533 0.122492 0.024362 -0.150364
11.20219 5.96401 2.83495 1.366413 -0.855833 0.245046
11.24058 6.25430 0.31904 -0.120351 0.001863 -0.012771
3.52337 6.10943 1.78940 -0.872838 -0.964971 -0.108098
1.82732 9.20377 1.24115 0.533097 -0.472586 0.087184
-----------------------------------------------------------------------------------
total drift: -0.003836 -0.003032 -0.001459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -45.4015004127 eV
energy without entropy= -45.1375701656 energy(sigma->0) = -45.31352366
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.5 %
volume of typ 3: 0.6 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.924 0.548 0.032 1.504
2 1.328 2.508 0.000 3.836
3 1.297 2.834 0.016 4.148
4 1.331 2.493 0.000 3.824
5 1.329 2.509 0.000 3.837
6 0.902 0.715 0.001 1.618
7 0.893 0.721 0.001 1.615
8 0.852 0.908 0.008 1.767
9 0.895 0.765 0.000 1.661
10 0.162 0.002 0.000 0.164
11 0.230 0.014 0.001 0.246
12 0.094 0.000 0.000 0.095
13 0.093 0.000 0.000 0.093
14 0.088 0.000 0.000 0.088
15 0.093 0.000 0.000 0.093
16 0.090 0.000 0.000 0.090
17 0.087 0.000 0.000 0.088
18 0.156 0.001 0.000 0.157
19 0.095 0.000 0.000 0.096
20 0.155 0.001 0.000 0.156
21 0.154 0.001 0.000 0.155
22 0.095 0.000 0.000 0.095
--------------------------------------------------
tot 11.35 14.02 0.06 25.43
total amount of memory used by VASP MPI-rank0 120910. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1860. kBytes
fftplans : 14303. kBytes
grid : 35296. kBytes
one-center: 67. kBytes
wavefun : 39384. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 147.837
User time (sec): 117.312
System time (sec): 30.525
Elapsed time (sec): 150.677
Maximum memory used (kb): 603748.
Average memory used (kb): N/A
Minor page faults: 187496
Major page faults: 0
Voluntary context switches: 33780