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 2023.05.13 22:57:44
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
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 = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE 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 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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 = 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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 H 15Jun2001 :
energy of atom 3 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 0.258 0.771 0.389- 11 1.26 14 2.48 2 3.04
2 0.354 0.475 0.534- 8 0.88 12 1.76 14 2.53 1 3.04
3 0.788 0.601 0.968- 22 1.43 20 1.53 9 2.04 4 2.15 4 2.84
4 0.365 0.599 0.010- 20 1.60 19 2.10 7 2.13 3 2.15 3 2.84
5 0.177 0.477 0.727- 18 2.03 6 2.09 12 2.48 6 3.14
6 0.284 0.100 0.779- 5 2.09 5 3.14
7 0.528 0.784 0.107- 15 1.61 4 2.13
8 0.176 0.523 0.528- 2 0.88 12 1.66
9 0.712 0.301 0.890- 3 2.04
10 0.362 0.005 0.615- 18 1.58 12 1.61
11 0.465 0.891 0.419- 1 1.26 14 1.30
12 0.234 0.692 0.605- 18 1.38 10 1.61 8 1.66 2 1.76 5 2.48
13 0.327 0.323 0.249- 16 1.65
14 0.577 0.099 0.456- 11 1.30 1 2.48 2 2.53
15 0.610 0.632 0.182- 7 1.61
16 0.078 0.182 0.199- 13 1.65
17 0.867 0.893 0.586-
18 0.413 0.734 0.663- 12 1.38 10 1.58 5 2.03
19 0.315 0.017 0.046- 4 2.10
20 0.522 0.759 0.944- 3 1.53 4 1.60
21 0.947 0.633 0.285-
22 0.025 0.758 0.941- 3 1.43
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.258455550 0.771071670 0.389468230
0.353722760 0.475475440 0.534117050
0.787854400 0.601392950 0.967735010
0.364912370 0.599043080 0.009500690
0.177190990 0.477133600 0.727388610
0.284432990 0.099763650 0.779469190
0.527782120 0.783512690 0.106717350
0.175656660 0.522676370 0.527742970
0.711542060 0.301498210 0.890193940
0.361656800 0.004773020 0.614744990
0.465239620 0.891250210 0.419478200
0.233849950 0.692105430 0.605395480
0.327088350 0.322725430 0.249492010
0.576658900 0.098614550 0.455712310
0.610294440 0.632098550 0.182492130
0.078497030 0.181877510 0.198517570
0.866728450 0.893032630 0.586428140
0.413408550 0.733880430 0.663428840
0.314809090 0.016806370 0.046040640
0.522002660 0.758986910 0.944147480
0.947013550 0.633192110 0.285442770
0.025193550 0.757546090 0.941350810
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: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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
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= -0.513E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.25845555 0.77107167 0.38946823
0.35372276 0.47547544 0.53411705
0.78785440 0.60139295 0.96773501
0.36491237 0.59904308 0.00950069
0.17719099 0.47713360 0.72738861
0.28443299 0.09976365 0.77946919
0.52778212 0.78351269 0.10671735
0.17565666 0.52267637 0.52774297
0.71154206 0.30149821 0.89019394
0.36165680 0.00477302 0.61474499
0.46523962 0.89125021 0.41947820
0.23384995 0.69210543 0.60539548
0.32708835 0.32272543 0.24949201
0.57665890 0.09861455 0.45571231
0.61029444 0.63209855 0.18249213
0.07849703 0.18187751 0.19851757
0.86672845 0.89303263 0.58642814
0.41340855 0.73388043 0.66342884
0.31480909 0.01680637 0.04604064
0.52200266 0.75898691 0.94414748
0.94701355 0.63319211 0.28544277
0.02519355 0.75754609 0.94135081
position of ions in cartesian coordinates (Angst):
1.22437372 3.65277469 7.15560632
1.67568022 2.25245554 9.81320437
3.73227901 2.84896078 17.77996308
1.72868842 2.83782881 0.17455390
0.83940156 2.26031069 13.36413636
1.34743587 0.47260735 14.32100036
2.50024640 3.71171116 1.96069226
0.83213303 2.47605909 9.69609493
3.37076685 1.42827843 16.35531961
1.71326591 0.02261108 11.29456216
2.20396569 4.22209288 7.70697229
1.10781035 3.27869029 11.12278586
1.54950583 1.52883750 4.58385682
2.73178891 0.46716375 8.37269290
2.89112954 2.99442150 3.35288411
0.37186163 0.86160287 3.64731567
4.10592668 4.23053669 10.77430347
1.95842792 3.47658974 12.18901885
1.49133566 0.07961631 0.84589363
2.47286754 3.59552592 17.34659505
4.48625888 2.99960199 5.24437151
0.11934865 3.58870037 17.29521251
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53170. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3226. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1363
Maximum index for augmentation-charges 929 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) : 0.2472415E+04 (-0.7009042E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9457.76474514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 741.34234587
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00819155
eigenvalues EBANDS = 254.07739187
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2472.41504945 eV
energy without entropy = 2472.42324101 energy(sigma->0) = 2472.41777997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.1965446E+04 (-0.1894457E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9457.76474514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 741.34234587
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00181451
eigenvalues EBANDS = -1711.37830696
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 506.96935669 eV
energy without entropy = 506.96754218 energy(sigma->0) = 506.96875185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.4380625E+03 (-0.4176185E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9457.76474514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 741.34234587
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01040736
eigenvalues EBANDS = -2149.42854823
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.90689355 eV
energy without entropy = 68.91730091 energy(sigma->0) = 68.91036267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.4243246E+02 (-0.4067192E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9457.76474514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 741.34234587
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04060611
eigenvalues EBANDS = -2191.91201979
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 26.47443546 eV
energy without entropy = 26.43382935 energy(sigma->0) = 26.46090009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.2111017E+01 (-0.2088288E+01)
number of electron 169.9999872 magnetization
augmentation part 54.3961036 magnetization
Broyden mixing:
rms(total) = 0.36868E+02 rms(broyden)= 0.36867E+02
rms(prec ) = 0.36950E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9457.76474514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 741.34234587
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04000206
eigenvalues EBANDS = -2194.02243258
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24.36341862 eV
energy without entropy = 24.32341656 energy(sigma->0) = 24.35008460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2888972E+02 (-0.3203646E+02)
number of electron 169.9999918 magnetization
augmentation part 49.8708670 magnetization
Broyden mixing:
rms(total) = 0.25980E+02 rms(broyden)= 0.25978E+02
rms(prec ) = 0.27012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4659
2.4659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9603.31026362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.50517021
PAW double counting = 94611.65172337 -94885.92037907
entropy T*S EENTRO = 0.00735262
eigenvalues EBANDS = -2065.81355747
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.52630574 eV
energy without entropy = -4.53365836 energy(sigma->0) = -4.52875662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.1328177E+04 (-0.1309452E+04)
number of electron 169.9999881 magnetization
augmentation part 49.9177074 magnetization
Broyden mixing:
rms(total) = 0.29950E+02 rms(broyden)= 0.29947E+02
rms(prec ) = 0.39160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
1.3828 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -10079.85150174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.28174604
PAW double counting = 348748.48120069 -349100.45035538
entropy T*S EENTRO = -0.01781377
eigenvalues EBANDS = -2828.50023057
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1332.70330651 eV
energy without entropy = -1332.68549275 energy(sigma->0) = -1332.69736859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) : 0.1408005E+04 (-0.6597072E+03)
number of electron 169.9999884 magnetization
augmentation part 54.6039215 magnetization
Broyden mixing:
rms(total) = 0.86549E+01 rms(broyden)= 0.86530E+01
rms(prec ) = 0.10615E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
1.8838 0.4581 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9323.17924789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 732.55948897
PAW double counting = 266594.28123705 -266929.20877521
entropy T*S EENTRO = -0.01385996
eigenvalues EBANDS = -2182.49113433
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.30135683 eV
energy without entropy = 75.31521680 energy(sigma->0) = 75.30597682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.3811365E+02 (-0.1415978E+03)
number of electron 169.9999881 magnetization
augmentation part 54.8278119 magnetization
Broyden mixing:
rms(total) = 0.42228E+01 rms(broyden)= 0.42182E+01
rms(prec ) = 0.54191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8577
1.9880 0.5138 0.5138 0.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9395.94591807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 739.38984708
PAW double counting = 283621.34422921 -283959.65453341
entropy T*S EENTRO = -0.01780811
eigenvalues EBANDS = -2151.28175368
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.18771123 eV
energy without entropy = 37.20551934 energy(sigma->0) = 37.19364727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.1329417E+01 (-0.1470483E+02)
number of electron 169.9999917 magnetization
augmentation part 52.7559632 magnetization
Broyden mixing:
rms(total) = 0.40896E+01 rms(broyden)= 0.40837E+01
rms(prec ) = 0.59467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
2.0745 0.5510 0.5510 0.3841 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9476.84984135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.83210061
PAW double counting = 309670.68266335 -310007.42349883
entropy T*S EENTRO = 0.00213189
eigenvalues EBANDS = -2076.08007532
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.51712856 eV
energy without entropy = 38.51499667 energy(sigma->0) = 38.51641793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1533956E+02 (-0.4610857E+01)
number of electron 169.9999901 magnetization
augmentation part 52.7101421 magnetization
Broyden mixing:
rms(total) = 0.34359E+01 rms(broyden)= 0.34326E+01
rms(prec ) = 0.41179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
1.9822 0.6144 0.6144 0.4085 0.4085 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9514.26659810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.05812745
PAW double counting = 320641.85562367 -320980.26305492
entropy T*S EENTRO = -0.01160240
eigenvalues EBANDS = -2023.86945051
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 53.85669340 eV
energy without entropy = 53.86829580 energy(sigma->0) = 53.86056087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.4385407E+01 (-0.1414514E+01)
number of electron 169.9999924 magnetization
augmentation part 52.1182093 magnetization
Broyden mixing:
rms(total) = 0.26476E+01 rms(broyden)= 0.26456E+01
rms(prec ) = 0.35184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6078
1.9772 0.6172 0.6172 0.4079 0.4079 0.1937 0.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9529.99141078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.14503742
PAW double counting = 312439.07452863 -312775.34097390
entropy T*S EENTRO = -0.00269279
eigenvalues EBANDS = -2006.99603661
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 58.24210018 eV
energy without entropy = 58.24479298 energy(sigma->0) = 58.24299778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.1389334E+01 (-0.1638327E+00)
number of electron 169.9999922 magnetization
augmentation part 52.1238044 magnetization
Broyden mixing:
rms(total) = 0.22647E+01 rms(broyden)= 0.22646E+01
rms(prec ) = 0.30815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5867
1.9940 0.6107 0.6107 0.3947 0.3947 0.2618 0.2618 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9531.20986704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.28358859
PAW double counting = 311111.52924612 -311447.42519619
entropy T*S EENTRO = -0.00661000
eigenvalues EBANDS = -2004.89337568
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.63143401 eV
energy without entropy = 59.63804401 energy(sigma->0) = 59.63363734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.8765558E+00 (-0.2872009E-01)
number of electron 169.9999923 magnetization
augmentation part 52.0814998 magnetization
Broyden mixing:
rms(total) = 0.22895E+01 rms(broyden)= 0.22894E+01
rms(prec ) = 0.31112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.0255 0.9817 0.9817 0.5687 0.5687 0.4549 0.4549 0.2593 0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9532.43291844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.39602869
PAW double counting = 312211.49693144 -312547.44245238
entropy T*S EENTRO = -0.00580876
eigenvalues EBANDS = -2002.85743897
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.50798979 eV
energy without entropy = 60.51379855 energy(sigma->0) = 60.50992605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.4634864E+01 (-0.2075221E+00)
number of electron 169.9999919 magnetization
augmentation part 51.6202866 magnetization
Broyden mixing:
rms(total) = 0.13306E+01 rms(broyden)= 0.13250E+01
rms(prec ) = 0.15308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
1.9843 1.0875 1.0875 0.5540 0.5540 0.4604 0.4604 0.2923 0.2009 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9534.64090671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.30592541
PAW double counting = 321028.18195099 -321363.86448617
entropy T*S EENTRO = -0.01173407
eigenvalues EBANDS = -1997.18154392
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.14285374 eV
energy without entropy = 65.15458781 energy(sigma->0) = 65.14676510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.8738542E+00 (-0.1634203E+00)
number of electron 169.9999925 magnetization
augmentation part 51.4874455 magnetization
Broyden mixing:
rms(total) = 0.69776E+00 rms(broyden)= 0.69555E+00
rms(prec ) = 0.77902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
2.0154 1.1099 1.1099 0.5590 0.5590 0.4404 0.4404 0.2943 0.2943 0.2450
0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9534.98116980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.24631994
PAW double counting = 319546.19887221 -319881.35202118
entropy T*S EENTRO = 0.00677081
eigenvalues EBANDS = -1996.45571229
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.01670791 eV
energy without entropy = 66.00993710 energy(sigma->0) = 66.01445097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.7190719E-01 (-0.1168843E+00)
number of electron 169.9999911 magnetization
augmentation part 51.6341721 magnetization
Broyden mixing:
rms(total) = 0.73792E+00 rms(broyden)= 0.73669E+00
rms(prec ) = 0.86131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
2.1163 1.1990 1.1990 0.5563 0.5563 0.5407 0.5407 0.3921 0.3921 0.2654
0.1431 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9533.33162415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.05818104
PAW double counting = 320380.78068886 -320716.55607769
entropy T*S EENTRO = -0.02075629
eigenvalues EBANDS = -1997.33925927
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.94480072 eV
energy without entropy = 65.96555701 energy(sigma->0) = 65.95171948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.9476494E-01 (-0.1024913E+00)
number of electron 169.9999923 magnetization
augmentation part 51.6830603 magnetization
Broyden mixing:
rms(total) = 0.73414E+00 rms(broyden)= 0.73272E+00
rms(prec ) = 0.97467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7209
2.2852 1.1212 1.1212 0.9540 0.9540 0.5324 0.5324 0.5092 0.4071 0.4071
0.2489 0.1428 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9533.96705122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.99991305
PAW double counting = 324452.53269962 -324789.09462228
entropy T*S EENTRO = 0.00683900
eigenvalues EBANDS = -1995.79186072
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.03956566 eV
energy without entropy = 66.03272667 energy(sigma->0) = 66.03728600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.5156728E+00 (-0.4274582E+00)
number of electron 169.9999912 magnetization
augmentation part 51.1350650 magnetization
Broyden mixing:
rms(total) = 0.12988E+01 rms(broyden)= 0.12945E+01
rms(prec ) = 0.15814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.4580 1.2437 0.9890 0.9890 0.9719 0.5382 0.5382 0.6136 0.3952 0.3952
0.2528 0.1873 0.1442 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9544.05953779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.69242007
PAW double counting = 328856.90380316 -329193.43781240
entropy T*S EENTRO = 0.00796862
eigenvalues EBANDS = -1986.93659705
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.52389282 eV
energy without entropy = 65.51592420 energy(sigma->0) = 65.52123661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) : 0.3596525E+00 (-0.5125725E-01)
number of electron 169.9999919 magnetization
augmentation part 51.1249588 magnetization
Broyden mixing:
rms(total) = 0.11125E+01 rms(broyden)= 0.11121E+01
rms(prec ) = 0.13915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6573
2.4555 1.2490 0.9900 0.9900 0.9590 0.5383 0.5383 0.6182 0.3951 0.3951
0.2527 0.1846 0.1439 0.1367 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9547.61899518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.91910684
PAW double counting = 330544.90096641 -330881.76574140
entropy T*S EENTRO = 0.01358805
eigenvalues EBANDS = -1982.91902758
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.88354535 eV
energy without entropy = 65.86995730 energy(sigma->0) = 65.87901600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1147488E+00 (-0.5597226E-02)
number of electron 169.9999919 magnetization
augmentation part 51.1332495 magnetization
Broyden mixing:
rms(total) = 0.10572E+01 rms(broyden)= 0.10572E+01
rms(prec ) = 0.13122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
2.5085 1.3847 1.0063 1.0063 0.7173 0.7173 0.5420 0.5420 0.3987 0.3987
0.3095 0.3095 0.2525 0.2126 0.1422 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9547.55555012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.91266820
PAW double counting = 330460.24987203 -330797.14249138
entropy T*S EENTRO = 0.00973003
eigenvalues EBANDS = -1982.82958282
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.99829416 eV
energy without entropy = 65.98856413 energy(sigma->0) = 65.99505081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2045749E+00 (-0.9621926E-02)
number of electron 169.9999919 magnetization
augmentation part 51.1998762 magnetization
Broyden mixing:
rms(total) = 0.82774E+00 rms(broyden)= 0.82757E+00
rms(prec ) = 0.10321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
2.3873 1.6575 1.0837 1.0837 0.6944 0.6944 0.5810 0.5810 0.5332 0.5332
0.4000 0.4000 0.2999 0.2497 0.2345 0.1423 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9547.82421769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.87587495
PAW double counting = 330986.43913498 -331323.59040388
entropy T*S EENTRO = -0.00733083
eigenvalues EBANDS = -1982.04383664
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.20286911 eV
energy without entropy = 66.21019993 energy(sigma->0) = 66.20531271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1800914E+00 (-0.5245197E-01)
number of electron 169.9999920 magnetization
augmentation part 51.3197595 magnetization
Broyden mixing:
rms(total) = 0.45323E+00 rms(broyden)= 0.45074E+00
rms(prec ) = 0.50385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
2.6537 1.5337 1.1460 1.1460 0.6378 0.6378 0.7108 0.7108 0.5276 0.5276
0.3788 0.3788 0.3751 0.3751 0.2515 0.2207 0.1423 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9549.73511714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.86953794
PAW double counting = 330541.94565430 -330879.22594303
entropy T*S EENTRO = -0.01589843
eigenvalues EBANDS = -1979.80892132
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.38296053 eV
energy without entropy = 66.39885896 energy(sigma->0) = 66.38826001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.3775121E-01 (-0.4552553E-02)
number of electron 169.9999920 magnetization
augmentation part 51.2999558 magnetization
Broyden mixing:
rms(total) = 0.31091E+00 rms(broyden)= 0.31076E+00
rms(prec ) = 0.38487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
2.6831 1.7470 1.1980 1.1980 0.6917 0.6917 0.6889 0.6889 0.5213 0.5213
0.4921 0.4921 0.4068 0.4068 0.2875 0.2536 0.2255 0.1423 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9553.06847621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.00023625
PAW double counting = 332222.97807344 -332560.50493430
entropy T*S EENTRO = -0.01883516
eigenvalues EBANDS = -1976.39450292
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.34520932 eV
energy without entropy = 66.36404448 energy(sigma->0) = 66.35148771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.4074542E-01 (-0.7211199E-02)
number of electron 169.9999919 magnetization
augmentation part 51.3546109 magnetization
Broyden mixing:
rms(total) = 0.19131E+00 rms(broyden)= 0.19101E+00
rms(prec ) = 0.23702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
2.3501 2.3501 1.2334 1.2334 0.7039 0.7039 0.7384 0.7384 0.5019 0.5019
0.5021 0.5021 0.4167 0.3937 0.3937 0.2706 0.2549 0.2248 0.1423 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6585.48684888
-Hartree energ DENC = -9555.23444709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.09447330
PAW double counting = 332393.00490856 -332730.65949900
entropy T*S EENTRO = -0.01939914
eigenvalues EBANDS = -1974.15373009
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.38595475 eV
energy without entropy = 66.40535389 energy(sigma->0) = 66.39242113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------