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 0.757 0.232 0.272- 9 1.22 18 2.05 3 2.60 3 3.04
2 0.119 0.874 0.578- 14 1.50 20 1.77 10 1.80 16 2.39 8 2.49
3 0.037 0.677 0.231- 18 1.19 1 2.60 1 3.04
4 0.069 0.636 0.035- 13 0.82 15 1.75 19 1.82 5 2.03 6 2.97
5 0.228 0.470 0.941- 6 1.17 12 1.88 4 2.03 15 2.24 13 2.28
6 0.277 0.561 0.884- 5 1.17 12 1.70 7 2.20 4 2.97
7 0.614 0.552 0.801- 6 2.20
8 0.276 0.116 0.691- 10 1.48 11 1.52 2 2.49
9 0.602 0.334 0.226- 1 1.22
10 0.005 0.994 0.666- 14 1.41 8 1.48 2 1.80
11 0.304 0.011 0.769- 21 0.96 8 1.52
12 0.924 0.512 0.877- 6 1.70 5 1.88
13 0.179 0.555 0.063- 4 0.82 5 2.28
14 0.893 0.079 0.599- 20 0.61 10 1.41 2 1.50
15 0.885 0.785 0.962- 4 1.75 5 2.24
16 0.339 0.437 0.610- 2 2.39
17 0.569 0.675 0.375-
18 0.891 0.641 0.282- 3 1.19 1 2.05
19 0.028 0.018 0.031- 4 1.82
20 0.863 0.145 0.571- 14 0.61 2 1.77
21 0.415 0.849 0.756- 11 0.96
22 0.025 0.640 0.469-
-----------------------------------------------------------------------------
| |
| 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)
0.757300640 0.232028480 0.272038650
0.118925580 0.873790040 0.578355570
0.037486910 0.676813290 0.230687760
0.069435420 0.635770260 0.034862970
0.227623300 0.469913130 0.941351350
0.277076790 0.561335780 0.883633280
0.614455690 0.551930650 0.801100260
0.276334640 0.115788350 0.691495830
0.601512600 0.334088910 0.226281990
0.005467320 0.993886180 0.666375720
0.304288970 0.010661470 0.769375860
0.923537800 0.511837350 0.876586840
0.179111320 0.555409250 0.062753200
0.893017960 0.079213470 0.599077780
0.884546080 0.785298570 0.962027220
0.338957880 0.437399540 0.609618050
0.568672020 0.675070150 0.375422340
0.891164010 0.640951190 0.282335310
0.028113880 0.018280270 0.030513180
0.862729590 0.144850170 0.571300340
0.415147240 0.848581640 0.756224750
0.024856790 0.639542550 0.469173030
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)
0.75730064 0.23202848 0.27203865
0.11892558 0.87379004 0.57835557
0.03748691 0.67681329 0.23068776
0.06943542 0.63577026 0.03486297
0.22762330 0.46991313 0.94135135
0.27707679 0.56133578 0.88363328
0.61445569 0.55193065 0.80110026
0.27633464 0.11578835 0.69149583
0.60151260 0.33408891 0.22628199
0.00546732 0.99388618 0.66637572
0.30428897 0.01066147 0.76937586
0.92353780 0.51183735 0.87658684
0.17911132 0.55540925 0.06275320
0.89301796 0.07921347 0.59907778
0.88454608 0.78529857 0.96202722
0.33895788 0.43739954 0.60961805
0.56867202 0.67507015 0.37542234
0.89116401 0.64095119 0.28233531
0.02811388 0.01828027 0.03051318
0.86272959 0.14485017 0.57130034
0.41514724 0.84858164 0.75622475
0.02485679 0.63954255 0.46917303
position of ions in cartesian coordinates (Angst):
3.58753760 1.09918156 4.99810083
0.56338258 4.13937934 10.62598808
0.17758561 3.20624729 4.23837085
0.32893433 3.01181538 0.64052898
1.07831303 2.22610537 17.29522243
1.31258756 2.65919915 16.23478218
2.91084251 2.61464451 14.71842281
1.30907180 0.54852068 12.70468693
2.84952759 1.58266937 4.15742469
0.02590017 4.70830718 12.24316117
1.44149901 0.05050626 14.13555803
4.37504791 2.42471172 16.10531963
0.84849868 2.63112358 1.15294948
4.23046719 0.37525560 11.00671227
4.19033361 3.72017136 17.67509523
1.60573500 2.07207972 11.20036612
2.69395290 3.19798957 6.89754455
4.22168453 3.03635884 5.18727889
0.13318304 0.08659857 0.56061133
4.08698300 0.68619436 10.49636403
1.96666457 4.01996035 13.89393584
0.11775333 3.02968574 8.62000348
--------------------------------------------------------------------------------------------------------
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 1361
Maximum index for augmentation-charges 931 (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 : 1308
total energy-change (2. order) : 0.2726234E+04 (-0.7500355E+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 = -3230.32502431
-Hartree energ DENC = -12053.61204438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.84322406
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00046027
eigenvalues EBANDS = -271.92733040
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2726.23438253 eV
energy without entropy = 2726.23392226 energy(sigma->0) = 2726.23422911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2029289E+04 (-0.1941716E+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 = -3230.32502431
-Hartree energ DENC = -12053.61204438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.84322406
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00009571
eigenvalues EBANDS = -2301.21576541
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.94539154 eV
energy without entropy = 696.94548725 energy(sigma->0) = 696.94542344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.4371070E+03 (-0.4230192E+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 = -3230.32502431
-Hartree energ DENC = -12053.61204438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.84322406
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00375441
eigenvalues EBANDS = -2738.32659446
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.83841262 eV
energy without entropy = 259.83465820 energy(sigma->0) = 259.83716115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.3933576E+02 (-0.3816565E+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 = -3230.32502431
-Hartree energ DENC = -12053.61204438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.84322406
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02459730
eigenvalues EBANDS = -2777.63399908
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 220.50265628 eV
energy without entropy = 220.52725358 energy(sigma->0) = 220.51085538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1785456E+01 (-0.1771481E+01)
number of electron 169.9999866 magnetization
augmentation part 56.5641601 magnetization
Broyden mixing:
rms(total) = 0.54962E+02 rms(broyden)= 0.54961E+02
rms(prec ) = 0.55005E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12053.61204438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.84322406
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02421119
eigenvalues EBANDS = -2779.41984088
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 218.71720059 eV
energy without entropy = 218.74141178 energy(sigma->0) = 218.72527098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.4020765E+02 (-0.1778718E+02)
number of electron 169.9999942 magnetization
augmentation part 53.1102067 magnetization
Broyden mixing:
rms(total) = 0.30960E+02 rms(broyden)= 0.30959E+02
rms(prec ) = 0.31115E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1626
2.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12308.05811967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.93821480
PAW double counting = 195295.86848358 -195598.76048060
entropy T*S EENTRO = 0.00092769
eigenvalues EBANDS = -2447.57964919
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 258.92484939 eV
energy without entropy = 258.92392170 energy(sigma->0) = 258.92454016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.3530710E+03 (-0.2984722E+03)
number of electron 169.9999844 magnetization
augmentation part 51.4454458 magnetization
Broyden mixing:
rms(total) = 0.92606E+01 rms(broyden)= 0.92546E+01
rms(prec ) = 0.14762E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
2.1875 0.5590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12555.87459233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.12878956
PAW double counting = 807102.48040288 -807518.72407483
entropy T*S EENTRO = -0.00730161
eigenvalues EBANDS = -2438.66483334
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.14613688 eV
energy without entropy = -94.13883527 energy(sigma->0) = -94.14370301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2759694E+03 (-0.1601045E+03)
number of electron 169.9999784 magnetization
augmentation part 54.0544306 magnetization
Broyden mixing:
rms(total) = 0.35852E+02 rms(broyden)= 0.35851E+02
rms(prec ) = 0.36229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
1.9267 0.5499 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12324.31524948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.82071020
PAW double counting = 843968.50225727 -844390.99988166
entropy T*S EENTRO = 0.00010557
eigenvalues EBANDS = -2379.70012076
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 181.82329392 eV
energy without entropy = 181.82318835 energy(sigma->0) = 181.82325873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.5486418E+02 (-0.5008523E+02)
number of electron 169.9999853 magnetization
augmentation part 54.2253117 magnetization
Broyden mixing:
rms(total) = 0.49877E+01 rms(broyden)= 0.49833E+01
rms(prec ) = 0.55139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9308
2.3642 0.4868 0.4868 0.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12266.79876693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.27077382
PAW double counting = 642415.40804962 -642813.97564865
entropy T*S EENTRO = -0.03153195
eigenvalues EBANDS = -2407.70087652
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.68747217 eV
energy without entropy = 236.71900412 energy(sigma->0) = 236.69798282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1969241E+02 (-0.1264646E+02)
number of electron 169.9999842 magnetization
augmentation part 54.0589206 magnetization
Broyden mixing:
rms(total) = 0.38798E+01 rms(broyden)= 0.38776E+01
rms(prec ) = 0.43286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
2.5651 0.6766 0.6766 0.3834 0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12238.51354963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.59694954
PAW double counting = 782120.22812292 -782530.62487711
entropy T*S EENTRO = 0.01920447
eigenvalues EBANDS = -2407.84144274
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 256.37988024 eV
energy without entropy = 256.36067577 energy(sigma->0) = 256.37347875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1759968E+02 (-0.4607903E+01)
number of electron 169.9999869 magnetization
augmentation part 52.8562820 magnetization
Broyden mixing:
rms(total) = 0.40483E+01 rms(broyden)= 0.40467E+01
rms(prec ) = 0.42688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
2.5455 0.7350 0.7350 0.4781 0.4781 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12296.62819098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.89758258
PAW double counting = 873628.47978297 -874041.47739778
entropy T*S EENTRO = 0.00294747
eigenvalues EBANDS = -2332.81063239
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 273.97956467 eV
energy without entropy = 273.97661720 energy(sigma->0) = 273.97858218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.8962992E+01 (-0.1564647E+01)
number of electron 169.9999882 magnetization
augmentation part 52.7692636 magnetization
Broyden mixing:
rms(total) = 0.27067E+01 rms(broyden)= 0.27063E+01
rms(prec ) = 0.28234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
2.6063 0.7770 0.7770 0.5817 0.5817 0.3439 0.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12260.01950501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.89115267
PAW double counting = 867123.31542039 -867533.87868955
entropy T*S EENTRO = -0.00777732
eigenvalues EBANDS = -2362.87351703
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 282.94255695 eV
energy without entropy = 282.95033427 energy(sigma->0) = 282.94514939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.5881209E+01 (-0.1733161E+01)
number of electron 169.9999908 magnetization
augmentation part 52.6193474 magnetization
Broyden mixing:
rms(total) = 0.31707E+01 rms(broyden)= 0.31657E+01
rms(prec ) = 0.40159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7815
2.5903 0.9537 0.6302 0.6302 0.3991 0.3991 0.3246 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12228.10901003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.38643519
PAW double counting = 861178.04593313 -861587.15886109
entropy T*S EENTRO = 0.01023968
eigenvalues EBANDS = -2401.62886149
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 277.06134818 eV
energy without entropy = 277.05110850 energy(sigma->0) = 277.05793495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.6189278E+01 (-0.2804989E+01)
number of electron 169.9999896 magnetization
augmentation part 52.7432438 magnetization
Broyden mixing:
rms(total) = 0.15608E+01 rms(broyden)= 0.15559E+01
rms(prec ) = 0.20079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7591
2.6017 1.1048 0.7097 0.7097 0.4100 0.4100 0.3437 0.3437 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12231.29345534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.84017853
PAW double counting = 852873.22647181 -853282.71449236
entropy T*S EENTRO = 0.02943700
eigenvalues EBANDS = -2391.35298648
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.25062595 eV
energy without entropy = 283.22118894 energy(sigma->0) = 283.24081361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1047751E+00 (-0.1255091E+01)
number of electron 169.9999874 magnetization
augmentation part 53.0068166 magnetization
Broyden mixing:
rms(total) = 0.13507E+01 rms(broyden)= 0.13450E+01
rms(prec ) = 0.15316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7620
2.7749 0.8180 0.8180 0.8141 0.8141 0.4416 0.4416 0.2711 0.2711 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12224.23002818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.22226069
PAW double counting = 848459.48181715 -848869.22234505
entropy T*S EENTRO = 0.00635711
eigenvalues EBANDS = -2397.41813349
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.35540101 eV
energy without entropy = 283.34904390 energy(sigma->0) = 283.35328197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1374433E+01 (-0.2565192E+00)
number of electron 169.9999878 magnetization
augmentation part 53.1143573 magnetization
Broyden mixing:
rms(total) = 0.12308E+01 rms(broyden)= 0.12301E+01
rms(prec ) = 0.15589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
2.7587 1.1918 1.1918 0.7039 0.7039 0.4777 0.4777 0.3486 0.2850 0.2850
0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12211.94572185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.04938677
PAW double counting = 861116.46690932 -861527.66870119
entropy T*S EENTRO = -0.01275538
eigenvalues EBANDS = -2408.42362293
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.98096753 eV
energy without entropy = 281.99372292 energy(sigma->0) = 281.98521933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1849044E+00 (-0.5871631E-01)
number of electron 169.9999875 magnetization
augmentation part 53.1716048 magnetization
Broyden mixing:
rms(total) = 0.11351E+01 rms(broyden)= 0.11350E+01
rms(prec ) = 0.14411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
2.7004 1.4378 1.4378 0.7059 0.7059 0.5148 0.5148 0.4178 0.3969 0.2985
0.2985 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12215.54473351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.08689179
PAW double counting = 863546.25624229 -863957.41860998
entropy T*S EENTRO = 0.01444108
eigenvalues EBANDS = -2404.74383256
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 282.16587189 eV
energy without entropy = 282.15143081 energy(sigma->0) = 282.16105820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.1079255E+01 (-0.5626452E-01)
number of electron 169.9999881 magnetization
augmentation part 53.0514690 magnetization
Broyden mixing:
rms(total) = 0.99468E+00 rms(broyden)= 0.99411E+00
rms(prec ) = 0.13385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
2.6531 1.4892 1.4892 0.7269 0.7269 0.5163 0.5163 0.5405 0.4827 0.3481
0.2758 0.2758 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12219.19266401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.35964827
PAW double counting = 864052.02937180 -864462.29198274
entropy T*S EENTRO = -0.03696473
eigenvalues EBANDS = -2401.13775476
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.24512661 eV
energy without entropy = 283.28209134 energy(sigma->0) = 283.25744818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.8790448E+00 (-0.6227600E-01)
number of electron 169.9999880 magnetization
augmentation part 53.1080275 magnetization
Broyden mixing:
rms(total) = 0.85209E+00 rms(broyden)= 0.85096E+00
rms(prec ) = 0.11474E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7471
2.6361 1.5011 1.5011 0.7272 0.7272 0.6414 0.5204 0.5204 0.4281 0.3671
0.2785 0.2785 0.1440 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12216.51590946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.42525037
PAW double counting = 863449.29431956 -863858.93873696
entropy T*S EENTRO = -0.05851671
eigenvalues EBANDS = -2403.59770813
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.12417146 eV
energy without entropy = 284.18268817 energy(sigma->0) = 284.14367703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.2155595E+00 (-0.1078677E-01)
number of electron 169.9999880 magnetization
augmentation part 53.0709441 magnetization
Broyden mixing:
rms(total) = 0.78335E+00 rms(broyden)= 0.78330E+00
rms(prec ) = 0.10627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
2.6157 1.5890 1.5890 0.7444 0.7444 0.5908 0.5908 0.5501 0.5501 0.4075
0.4075 0.2903 0.2903 0.2692 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12216.35143939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.45833885
PAW double counting = 863331.71891142 -863741.15369686
entropy T*S EENTRO = -0.05132305
eigenvalues EBANDS = -2403.79653282
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.33973094 eV
energy without entropy = 284.39105398 energy(sigma->0) = 284.35683862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.3222795E+00 (-0.1040967E-01)
number of electron 169.9999880 magnetization
augmentation part 53.1153098 magnetization
Broyden mixing:
rms(total) = 0.68862E+00 rms(broyden)= 0.68826E+00
rms(prec ) = 0.92524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
2.6138 1.5942 1.5942 0.7356 0.7356 0.6173 0.6173 0.5296 0.5296 0.4242
0.4242 0.2852 0.2852 0.2951 0.1433 0.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12214.01429650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.40014102
PAW double counting = 861633.96010783 -862043.14638919
entropy T*S EENTRO = -0.06317589
eigenvalues EBANDS = -2405.98984964
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.66201041 eV
energy without entropy = 284.72518630 energy(sigma->0) = 284.68306904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.1261795E-01 (-0.1445139E-02)
number of electron 169.9999880 magnetization
augmentation part 53.1030126 magnetization
Broyden mixing:
rms(total) = 0.68473E+00 rms(broyden)= 0.68472E+00
rms(prec ) = 0.92364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
2.6002 1.6633 1.6633 0.9781 0.9781 0.7063 0.7063 0.5492 0.5492 0.4736
0.4736 0.3695 0.3695 0.2909 0.2909 0.1434 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12213.81053401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.39250115
PAW double counting = 861626.92059366 -862036.08760677
entropy T*S EENTRO = -0.06090951
eigenvalues EBANDS = -2406.19488894
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.67462835 eV
energy without entropy = 284.73553787 energy(sigma->0) = 284.69493152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2407563E+00 (-0.3779060E-02)
number of electron 169.9999881 magnetization
augmentation part 53.0765023 magnetization
Broyden mixing:
rms(total) = 0.54961E+00 rms(broyden)= 0.54938E+00
rms(prec ) = 0.72696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
2.6008 1.6666 1.6666 0.9571 0.9571 0.7034 0.7034 0.5361 0.5361 0.4767
0.4767 0.3646 0.3646 0.2902 0.2902 0.1434 0.2087 0.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12211.90425021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.39245609
PAW double counting = 860899.88354669 -861308.84730938
entropy T*S EENTRO = -0.06093523
eigenvalues EBANDS = -2408.06359614
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.91538462 eV
energy without entropy = 284.97631985 energy(sigma->0) = 284.93569636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1134
total energy-change (2. order) :-0.6061307E-02 (-0.4140343E-03)
number of electron 169.9999881 magnetization
augmentation part 53.0749853 magnetization
Broyden mixing:
rms(total) = 0.55165E+00 rms(broyden)= 0.55165E+00
rms(prec ) = 0.73209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
2.5975 1.6734 1.6734 1.0039 1.0039 0.7130 0.7130 0.5478 0.5478 0.4797
0.4797 0.3682 0.3682 0.2913 0.2913 0.2535 0.2223 0.1434 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3230.32502431
-Hartree energ DENC = -12211.98634604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.39424292
PAW double counting = 860938.46038182 -861347.42867094
entropy T*S EENTRO = -0.06084026
eigenvalues EBANDS = -2407.98491698
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.90932331 eV
energy without entropy = 284.97016357 energy(sigma->0) = 284.92960340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------