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 22:48:44
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 0.645 0.106 0.801- 17 2.43
2 0.519 0.446 0.577- 14 1.81 4 1.93 13 1.97 12 1.99 16 2.00 7 2.36 18 2.37 4 2.90
3 0.831 0.026 0.412- 10 1.69 9 1.89 7 2.42 5 2.55 5 3.16
4 0.572 0.050 0.598- 12 1.74 13 1.76 18 1.77 16 1.83 14 1.83 2 1.93 22 2.04 2 2.90
5 0.253 0.700 0.394- 9 1.52 7 2.42 3 2.55 3 3.16
6 0.725 0.913 0.136- 19 2.34
7 0.650 0.477 0.453- 2 2.36 5 2.42 3 2.42
8 0.299 0.142 0.277- 11 1.32
9 0.163 0.889 0.457- 5 1.52 3 1.89
10 0.920 0.160 0.495- 14 1.43 3 1.69
11 0.284 0.980 0.219- 8 1.32
12 0.417 0.119 0.514- 16 0.28 4 1.74 2 1.99
13 0.613 0.803 0.528- 18 1.08 4 1.76 2 1.97
14 0.859 0.276 0.565- 10 1.43 2 1.81 4 1.83
15 0.918 0.598 0.849-
16 0.361 0.128 0.518- 12 0.28 4 1.83 2 2.00
17 0.378 0.733 0.742- 1 2.43
18 0.819 0.834 0.552- 13 1.08 4 1.77 2 2.37
19 0.309 0.139 0.100- 6 2.34
20 0.207 0.261 0.961-
21 0.714 0.450 0.359-
22 0.159 0.021 0.629- 4 2.04
-----------------------------------------------------------------------------
| |
| 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)
0.645119170 0.105821910 0.800534780
0.519011490 0.446200830 0.576920630
0.831060110 0.025665000 0.412223610
0.572339100 0.050171050 0.598263420
0.252777580 0.700431490 0.393708990
0.725125730 0.912580720 0.136199530
0.650193460 0.476812580 0.453198930
0.299103200 0.141983840 0.277428200
0.163232240 0.888680060 0.456677480
0.919786710 0.159808130 0.494630370
0.284132720 0.979636140 0.219292400
0.417252300 0.118606410 0.514409610
0.612690400 0.803181930 0.527682570
0.858696890 0.275726430 0.564710100
0.917587330 0.597559940 0.849008330
0.360798710 0.128347340 0.517710090
0.377557550 0.732614130 0.742172040
0.818564220 0.834080450 0.552021890
0.308847560 0.139048690 0.100241520
0.207109030 0.260694630 0.961110530
0.714284230 0.450380840 0.359370980
0.158749660 0.021131190 0.629046970
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)
0.64511917 0.10582191 0.80053478
0.51901149 0.44620083 0.57692063
0.83106011 0.02566500 0.41222361
0.57233910 0.05017105 0.59826342
0.25277758 0.70043149 0.39370899
0.72512573 0.91258072 0.13619953
0.65019346 0.47681258 0.45319893
0.29910320 0.14198384 0.27742820
0.16323224 0.88868006 0.45667748
0.91978671 0.15980813 0.49463037
0.28413272 0.97963614 0.21929240
0.41725230 0.11860641 0.51440961
0.61269040 0.80318193 0.52768257
0.85869689 0.27572643 0.56471010
0.91758733 0.59755994 0.84900833
0.36079871 0.12834734 0.51771009
0.37755755 0.73261413 0.74217204
0.81856422 0.83408045 0.55202189
0.30884756 0.13904869 0.10024152
0.20710903 0.26069463 0.96111053
0.71428423 0.45038084 0.35937098
0.15874966 0.02113119 0.62904697
position of ions in cartesian coordinates (Angst):
3.05610369 0.50130696 14.70803338
2.45869756 2.11377381 10.59962427
3.93695613 0.12158203 7.57368545
2.71132485 0.23767381 10.99175023
1.19747565 3.31813308 7.23352078
3.43511637 4.32314127 2.50236128
3.08014197 2.25878993 8.32651517
1.41693262 0.67261579 5.09712174
0.77327519 4.20991739 8.39042574
4.35727799 0.75705426 9.08772508
1.34601341 4.64080090 4.02900664
1.97663680 0.56187059 9.45112431
2.90247985 3.80488966 9.69498521
4.06787902 1.30619055 10.37528314
4.34685893 2.83080278 15.59862629
1.70920090 0.60801600 9.51176323
1.78859205 3.47059094 13.63574877
3.87775972 3.95126429 10.14216570
1.46309428 0.65871119 1.84171339
0.98113139 1.23498085 17.65825310
3.38375725 2.13357564 6.60263677
0.75204000 0.10010415 11.55732901
--------------------------------------------------------------------------------------------------------
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 53158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3214. 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 1352
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 : 1230
total energy-change (2. order) : 0.3196674E+04 (-0.7350894E+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 = 9579.26665635
-Hartree energ DENC = -24685.44890783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.56483566
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00043176
eigenvalues EBANDS = 32.03627917
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3196.67352887 eV
energy without entropy = 3196.67396063 energy(sigma->0) = 3196.67367279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1943312E+04 (-0.1872518E+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 = 9579.26665635
-Hartree energ DENC = -24685.44890783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.56483566
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00279476
eigenvalues EBANDS = -1911.27933214
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1253.36114408 eV
energy without entropy = 1253.35834932 energy(sigma->0) = 1253.36021249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4193180E+03 (-0.4007683E+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 = 9579.26665635
-Hartree energ DENC = -24685.44890783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.56483566
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00258302
eigenvalues EBANDS = -2330.59708540
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 834.04317908 eV
energy without entropy = 834.04059607 energy(sigma->0) = 834.04231808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.3722392E+02 (-0.3556331E+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 = 9579.26665635
-Hartree energ DENC = -24685.44890783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.56483566
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.05647296
eigenvalues EBANDS = -2367.76195020
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.81925830 eV
energy without entropy = 796.87573126 energy(sigma->0) = 796.83808262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.1368928E+01 (-0.1354474E+01)
number of electron 170.0000018 magnetization
augmentation part 55.7523199 magnetization
Broyden mixing:
rms(total) = 0.61458E+01 rms(broyden)= 0.61333E+01
rms(prec ) = 0.66603E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24685.44890783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.56483566
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.05334460
eigenvalues EBANDS = -2369.13400628
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.45033058 eV
energy without entropy = 795.50367519 energy(sigma->0) = 795.46811212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.4463045E+02 (-0.1811458E+02)
number of electron 169.9999954 magnetization
augmentation part 50.9755240 magnetization
Broyden mixing:
rms(total) = 0.67538E+01 rms(broyden)= 0.67496E+01
rms(prec ) = 0.10487E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4723
0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24613.67014761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.34853340
PAW double counting = 18309.00628809 -18563.01701259
entropy T*S EENTRO = -0.01000537
eigenvalues EBANDS = -2494.94492548
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.81988389 eV
energy without entropy = 750.82988926 energy(sigma->0) = 750.82321901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.7168805E+02 (-0.1843447E+02)
number of electron 170.0000028 magnetization
augmentation part 53.2098328 magnetization
Broyden mixing:
rms(total) = 0.28830E+01 rms(broyden)= 0.28755E+01
rms(prec ) = 0.42086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
1.1824 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24904.56954920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.56423903
PAW double counting = 19424.45709746 -19690.68123102
entropy T*S EENTRO = -0.01123162
eigenvalues EBANDS = -2116.35854259
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 822.50793551 eV
energy without entropy = 822.51916713 energy(sigma->0) = 822.51167938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.4107292E+01 (-0.9986687E+01)
number of electron 170.0000037 magnetization
augmentation part 53.6181900 magnetization
Broyden mixing:
rms(total) = 0.26919E+01 rms(broyden)= 0.26868E+01
rms(prec ) = 0.35143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
1.5963 0.3895 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24710.84803613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.23780052
PAW double counting = 22207.13428400 -22487.20396767
entropy T*S EENTRO = -0.04626028
eigenvalues EBANDS = -2290.76574595
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 826.61522792 eV
energy without entropy = 826.66148820 energy(sigma->0) = 826.63064801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1590
total energy-change (2. order) : 0.1213339E+02 (-0.3324631E+01)
number of electron 169.9999999 magnetization
augmentation part 53.3102238 magnetization
Broyden mixing:
rms(total) = 0.15470E+01 rms(broyden)= 0.15401E+01
rms(prec ) = 0.19308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
1.7005 0.4970 0.2808 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24731.40905286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.87363505
PAW double counting = 24046.28884769 -24333.39611565
entropy T*S EENTRO = -0.04837783
eigenvalues EBANDS = -2251.66747608
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 838.74861377 eV
energy without entropy = 838.79699159 energy(sigma->0) = 838.76473971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1009338E+01 (-0.1236224E+01)
number of electron 169.9999990 magnetization
augmentation part 52.9925845 magnetization
Broyden mixing:
rms(total) = 0.15846E+01 rms(broyden)= 0.15797E+01
rms(prec ) = 0.19052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
1.7606 0.5592 0.3411 0.2864 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24724.74082466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.72197697
PAW double counting = 24701.67851091 -24989.56681256
entropy T*S EENTRO = -0.02570355
eigenvalues EBANDS = -2257.41634925
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 839.75795130 eV
energy without entropy = 839.78365485 energy(sigma->0) = 839.76651915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1328066E+01 (-0.6084310E+00)
number of electron 170.0000013 magnetization
augmentation part 52.6865980 magnetization
Broyden mixing:
rms(total) = 0.12529E+01 rms(broyden)= 0.12493E+01
rms(prec ) = 0.17176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5942
1.7922 0.6583 0.4745 0.2482 0.2398 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24714.11514378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.88743124
PAW double counting = 25028.00723527 -25316.85160322
entropy T*S EENTRO = -0.11589511
eigenvalues EBANDS = -2265.83316030
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 841.08601753 eV
energy without entropy = 841.20191263 energy(sigma->0) = 841.12464923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1858393E+00 (-0.4950654E+00)
number of electron 169.9999964 magnetization
augmentation part 52.8377149 magnetization
Broyden mixing:
rms(total) = 0.16835E+01 rms(broyden)= 0.16792E+01
rms(prec ) = 0.20437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5415
1.8050 0.7055 0.5012 0.2736 0.2130 0.2130 0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24722.73993778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.80412170
PAW double counting = 25268.09954488 -25558.05042404
entropy T*S EENTRO = 0.01548788
eigenvalues EBANDS = -2256.33576784
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 840.90017823 eV
energy without entropy = 840.88469035 energy(sigma->0) = 840.89501561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) : 0.1240328E+01 (-0.5226954E+00)
number of electron 169.9999989 magnetization
augmentation part 52.9233303 magnetization
Broyden mixing:
rms(total) = 0.64999E+00 rms(broyden)= 0.64422E+00
rms(prec ) = 0.86769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5628
1.8089 0.7498 0.7498 0.4432 0.2589 0.2589 0.1428 0.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24723.90066714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.78163870
PAW double counting = 25357.04548175 -25647.45445410
entropy T*S EENTRO = -0.02451988
eigenvalues EBANDS = -2253.41412651
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.14050627 eV
energy without entropy = 842.16502615 energy(sigma->0) = 842.14867956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2150915E+00 (-0.1125102E+00)
number of electron 170.0000009 magnetization
augmentation part 52.7548677 magnetization
Broyden mixing:
rms(total) = 0.12975E+01 rms(broyden)= 0.12931E+01
rms(prec ) = 0.16061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
1.8607 0.9207 0.9207 0.5471 0.2510 0.2407 0.2407 0.1071 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24715.01188330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.67644875
PAW double counting = 25495.83953374 -25786.94621881
entropy T*S EENTRO = -0.01185463
eigenvalues EBANDS = -2261.72776442
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 841.92541477 eV
energy without entropy = 841.93726940 energy(sigma->0) = 841.92936632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.3442970E+00 (-0.1536339E+00)
number of electron 169.9999997 magnetization
augmentation part 52.7375682 magnetization
Broyden mixing:
rms(total) = 0.49452E+00 rms(broyden)= 0.48668E+00
rms(prec ) = 0.63778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
1.8951 1.8951 0.6896 0.6896 0.4881 0.2545 0.2254 0.2254 0.1072 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24711.57616978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.71604893
PAW double counting = 25609.65687134 -25901.25415705
entropy T*S EENTRO = -0.03625764
eigenvalues EBANDS = -2264.34377750
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.26971174 eV
energy without entropy = 842.30596938 energy(sigma->0) = 842.28179762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.8709313E-01 (-0.1306815E+00)
number of electron 169.9999999 magnetization
augmentation part 52.6971968 magnetization
Broyden mixing:
rms(total) = 0.58828E+00 rms(broyden)= 0.58620E+00
rms(prec ) = 0.77278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
2.1460 1.8043 0.7359 0.7359 0.4604 0.3116 0.2476 0.2202 0.2202 0.1070
0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24704.48314934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.44370370
PAW double counting = 25758.34883575 -26050.91019695
entropy T*S EENTRO = -0.04870706
eigenvalues EBANDS = -2270.27502092
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.18261861 eV
energy without entropy = 842.23132568 energy(sigma->0) = 842.19885430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) : 0.1326609E+00 (-0.2955183E-01)
number of electron 169.9999993 magnetization
augmentation part 52.7682476 magnetization
Broyden mixing:
rms(total) = 0.19471E+00 rms(broyden)= 0.19321E+00
rms(prec ) = 0.24492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
2.3021 1.7589 0.9025 0.5840 0.5840 0.5828 0.2547 0.2547 0.2196 0.2196
0.1069 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24706.00003829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.38766499
PAW double counting = 25793.49493471 -26086.42772626
entropy T*S EENTRO = -0.04445495
eigenvalues EBANDS = -2268.20225411
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.31527953 eV
energy without entropy = 842.35973448 energy(sigma->0) = 842.33009785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.2309912E-02 (-0.9972559E-02)
number of electron 170.0000000 magnetization
augmentation part 52.7482432 magnetization
Broyden mixing:
rms(total) = 0.23287E+00 rms(broyden)= 0.23208E+00
rms(prec ) = 0.29146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6597
2.2589 1.7471 1.0242 0.7100 0.7100 0.4880 0.4880 0.2220 0.2220 0.2392
0.2531 0.1069 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24705.56797892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.38742052
PAW double counting = 25799.97566486 -26093.17516268
entropy T*S EENTRO = -0.06308877
eigenvalues EBANDS = -2268.35103883
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.31296962 eV
energy without entropy = 842.37605839 energy(sigma->0) = 842.33399921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) : 0.6374291E-02 (-0.5940488E-02)
number of electron 169.9999994 magnetization
augmentation part 52.7675966 magnetization
Broyden mixing:
rms(total) = 0.88798E-01 rms(broyden)= 0.87669E-01
rms(prec ) = 0.11835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
2.3599 1.6445 1.2435 0.7906 0.7906 0.7038 0.4429 0.4429 0.2214 0.2214
0.2498 0.2465 0.1069 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24706.60021215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.37439161
PAW double counting = 25798.11522361 -26091.41362667
entropy T*S EENTRO = -0.04766495
eigenvalues EBANDS = -2267.21592097
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.31934391 eV
energy without entropy = 842.36700886 energy(sigma->0) = 842.33523223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.1743223E-02 (-0.1119695E-02)
number of electron 169.9999995 magnetization
augmentation part 52.7613188 magnetization
Broyden mixing:
rms(total) = 0.37929E-01 rms(broyden)= 0.37633E-01
rms(prec ) = 0.47922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
2.4450 1.6457 1.6457 0.8686 0.7562 0.7562 0.6483 0.4407 0.4407 0.2214
0.2214 0.2499 0.2468 0.1069 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24706.83962855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.38802168
PAW double counting = 25801.10780157 -26094.51766810
entropy T*S EENTRO = -0.04997661
eigenvalues EBANDS = -2266.87461630
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.32108713 eV
energy without entropy = 842.37106374 energy(sigma->0) = 842.33774600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.1280703E-02 (-0.2615606E-03)
number of electron 169.9999995 magnetization
augmentation part 52.7536804 magnetization
Broyden mixing:
rms(total) = 0.25207E-01 rms(broyden)= 0.25086E-01
rms(prec ) = 0.34216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
2.7137 1.7774 1.7774 1.0446 0.7500 0.7500 0.6633 0.5634 0.4426 0.4426
0.2214 0.2214 0.2481 0.2490 0.1069 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24706.90190085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.39368440
PAW double counting = 25800.86801197 -26094.34420190
entropy T*S EENTRO = -0.04831781
eigenvalues EBANDS = -2266.75462283
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.31980643 eV
energy without entropy = 842.36812424 energy(sigma->0) = 842.33591237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.2215727E-03 (-0.2009161E-03)
number of electron 169.9999995 magnetization
augmentation part 52.7523494 magnetization
Broyden mixing:
rms(total) = 0.16394E-01 rms(broyden)= 0.16150E-01
rms(prec ) = 0.20136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7648
2.5962 1.9072 1.9072 0.9181 0.9181 0.8021 0.8021 0.5669 0.5187 0.4554
0.4554 0.2214 0.2214 0.2485 0.2485 0.1069 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24706.71745832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.39170241
PAW double counting = 25800.30353302 -26093.81893007
entropy T*S EENTRO = -0.04941547
eigenvalues EBANDS = -2266.89700014
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.31958486 eV
energy without entropy = 842.36900033 energy(sigma->0) = 842.33605668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.9225769E-05 (-0.2395576E-04)
number of electron 169.9999995 magnetization
augmentation part 52.7542675 magnetization
Broyden mixing:
rms(total) = 0.12790E-01 rms(broyden)= 0.12784E-01
rms(prec ) = 0.15445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
2.5614 2.1044 1.8520 1.2110 1.2110 0.8189 0.8189 0.6055 0.6055 0.5335
0.4493 0.4493 0.2214 0.2214 0.2489 0.2481 0.1069 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24706.82447851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.39061837
PAW double counting = 25797.65627930 -26091.16296880
entropy T*S EENTRO = -0.04913554
eigenvalues EBANDS = -2266.79789263
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.31957563 eV
energy without entropy = 842.36871117 energy(sigma->0) = 842.33595414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.3275127E-06 (-0.8098528E-05)
number of electron 169.9999995 magnetization
augmentation part 52.7542675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 9579.26665635
-Hartree energ DENC = -24706.76843777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.38975469
PAW double counting = 25795.93044363 -26089.43424745
entropy T*S EENTRO = -0.04968305
eigenvalues EBANDS = -2266.85540818
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.31957530 eV
energy without entropy = 842.36925835 energy(sigma->0) = 842.33613632
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-104.9124 2-107.2335 3-105.4157 4-108.1583 5-105.2478
6-105.1650 7 -73.5648 8 -74.5539 9 -76.0023 10 -75.9483
11 -75.0542 12-126.0325 13 -79.8839 14 -77.0942 15 -72.1193
16-125.4914 17 -71.9265 18 -77.3152 19 -72.2341 20 -72.2016
21 -34.8802 22 -34.3785
E-fermi : 2.1822 XC(G=0): -8.0639 alpha+bet : -7.9360
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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2 -52.2732 2.00000
3 -51.6093 2.00000
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85 2.1393 1.35353
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k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -54.7962 2.00000
2 -52.2717 2.00000
3 -51.6094 2.00000
4 -45.1847 2.00000
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51 -7.9232 2.00000
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k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -54.7963 2.00000
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3 -51.6098 2.00000
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k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-20.143 0.040 -0.040 0.031 -0.001 4.899 -0.019 0.020
0.040 -20.152 0.016 0.035 -0.029 -0.019 4.903 -0.008
-0.040 0.016 -20.205 0.018 0.043 0.020 -0.008 4.929
0.031 0.035 0.018 -20.226 0.032 -0.015 -0.017 -0.009
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4.899 -0.019 0.020 -0.015 0.000 3.569 0.005 -0.006
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0.000 0.014 -0.021 -0.016 4.901 -0.000 -0.004 0.006
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total augmentation occupancy for first ion, spin component: 1
1.994 -0.001 0.001 -0.001 0.000 -0.012 -0.001 0.001 -0.001 -0.000 -0.002 0.004 0.012 -0.011 0.014 -0.008
-0.001 1.995 -0.000 -0.001 0.001 -0.001 -0.010 -0.001 -0.001 0.001 -0.002 0.003 -0.007 0.018 -0.011 0.002
0.001 -0.000 1.997 -0.000 -0.001 0.001 -0.001 -0.007 -0.001 -0.002 0.003 -0.002 -0.009 -0.004 -0.010 0.005
-0.001 -0.001 -0.000 1.997 -0.001 -0.001 -0.001 -0.001 -0.007 -0.001 -0.002 0.004 -0.011 0.012 -0.006 0.007
0.000 0.001 -0.001 -0.001 1.995 -0.000 0.001 -0.002 -0.001 -0.011 0.004 -0.003 -0.020 0.000 0.017 0.011
-0.012 -0.001 0.001 -0.001 -0.000 0.019 0.012 -0.005 0.007 -0.003 -0.016 0.004 -0.022 -0.034 -0.052 0.006
-0.001 -0.010 -0.001 -0.001 0.001 0.012 0.015 -0.001 0.006 -0.004 -0.018 0.004 -0.034 -0.041 -0.035 0.008
0.001 -0.001 -0.007 -0.001 -0.002 -0.005 -0.001 0.009 -0.002 0.004 0.024 -0.002 0.019 -0.023 0.003 -0.003
-0.001 -0.001 -0.001 -0.007 -0.001 0.007 0.006 -0.002 0.008 -0.001 -0.020 0.004 -0.031 -0.025 -0.029 0.007
-0.000 0.001 -0.002 -0.001 -0.011 -0.003 -0.004 0.004 -0.001 0.010 0.025 -0.003 0.026 0.001 -0.007 -0.005
-0.002 -0.002 0.003 -0.002 0.004 -0.016 -0.018 0.024 -0.020 0.025 1.998 -0.030 0.085 -0.079 0.039 -0.001
0.004 0.003 -0.002 0.004 -0.003 0.004 0.004 -0.002 0.004 -0.003 -0.030 0.004 -0.023 -0.015 -0.012 0.005
0.012 -0.007 -0.009 -0.011 -0.020 -0.022 -0.034 0.019 -0.031 0.026 0.085 -0.023 0.942 0.197 0.256 -0.185
-0.011 0.018 -0.004 0.012 0.000 -0.034 -0.041 -0.023 -0.025 0.001 -0.079 -0.015 0.197 0.582 0.231 -0.053
0.014 -0.011 -0.010 -0.006 0.017 -0.052 -0.035 0.003 -0.029 -0.007 0.039 -0.012 0.256 0.231 0.581 -0.065
-0.008 0.002 0.005 0.007 0.011 0.006 0.008 -0.003 0.007 -0.005 -0.001 0.005 -0.185 -0.053 -0.065 0.044
0.007 -0.009 -0.000 -0.007 -0.000 0.007 0.008 0.004 0.005 -0.001 0.036 0.003 -0.053 -0.105 -0.055 0.016
-0.006 0.007 0.006 0.001 -0.010 0.010 0.007 -0.001 0.006 0.001 -0.004 0.003 -0.065 -0.055 -0.105 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------