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 2023.05.14 00:06:14
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 0.288 0.788 0.311- 7 1.49 17 2.47 17 2.51 6 2.76 3 2.83
2 0.691 0.341 0.836- 4 1.02 14 1.71 19 2.05 5 2.43 18 2.45
3 0.272 0.382 0.424- 17 2.09 12 2.12 1 2.83
4 0.497 0.288 0.816- 2 1.02 18 1.56 19 1.57 14 1.97 5 2.67 5 3.12
5 0.056 0.579 0.766- 14 1.52 18 2.00 9 2.32 2 2.43 4 2.67 4 3.12
6 0.270 0.178 0.200- 11 1.69 7 2.45 17 2.45 1 2.76
7 0.502 0.018 0.311- 17 1.34 1 1.49 6 2.45
8 0.371 0.774 0.647- 16 1.42
9 0.775 0.423 0.670- 5 2.32
10 0.979 0.867 0.045- 13 1.66
11 0.997 0.985 0.167- 21 1.12 6 1.69
12 0.400 0.021 0.484- 3 2.12
13 0.107 0.604 0.994- 10 1.66
14 0.736 0.562 0.763- 5 1.52 2 1.71 4 1.97
15 0.627 0.921 0.925-
16 0.606 0.904 0.613- 8 1.42
17 0.445 0.291 0.322- 7 1.34 3 2.09 6 2.45 1 2.47 1 2.51
18 0.322 0.261 0.745- 4 1.56 5 2.00 2 2.45
19 0.475 0.967 0.836- 4 1.57 2 2.05
20 0.425 0.085 0.066-
21 0.888 0.789 0.149- 11 1.12
22 0.883 0.702 0.894-
-----------------------------------------------------------------------------
| |
| 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)
0.288261890 0.787839660 0.310972380
0.690996040 0.340605550 0.835727710
0.272036940 0.382261980 0.424006610
0.497252430 0.288413380 0.816036920
0.056045910 0.578938670 0.766034200
0.269580050 0.177726870 0.199676650
0.502394570 0.018379690 0.311212240
0.371181720 0.774192290 0.647012130
0.775460660 0.422942110 0.670387670
0.979115380 0.866701330 0.044677310
0.997324960 0.985098260 0.166938680
0.399550430 0.020699820 0.483885570
0.106750470 0.604447530 0.994398430
0.735697840 0.561733470 0.763399270
0.626597260 0.920662910 0.925287560
0.606151020 0.903676600 0.612521610
0.444768520 0.291294370 0.321882950
0.322379170 0.261310880 0.744728290
0.474705150 0.966736980 0.835598020
0.425371300 0.085078430 0.066406110
0.887916240 0.788532620 0.148570390
0.883038360 0.702004890 0.894232720
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)
0.28826189 0.78783966 0.31097238
0.69099604 0.34060555 0.83572771
0.27203694 0.38226198 0.42400661
0.49725243 0.28841338 0.81603692
0.05604591 0.57893867 0.76603420
0.26958005 0.17772687 0.19967665
0.50239457 0.01837969 0.31121224
0.37118172 0.77419229 0.64701213
0.77546066 0.42294211 0.67038767
0.97911538 0.86670133 0.04467731
0.99732496 0.98509826 0.16693868
0.39955043 0.02069982 0.48388557
0.10675047 0.60444753 0.99439843
0.73569784 0.56173347 0.76339927
0.62659726 0.92066291 0.92528756
0.60615102 0.90367660 0.61252161
0.44476852 0.29129437 0.32188295
0.32237917 0.26131088 0.74472829
0.47470515 0.96673698 0.83559802
0.42537130 0.08507843 0.06640611
0.88791624 0.78853262 0.14857039
0.88303836 0.70200489 0.89423272
position of ions in cartesian coordinates (Angst):
1.36557440 3.73220919 5.71342090
3.27343481 1.61354045 15.35462464
1.28871243 1.81087821 7.79017168
2.35561902 1.36629205 14.99285048
0.26550461 2.74258879 14.07416251
1.27707348 0.84194017 3.66861117
2.37997872 0.08706955 5.71782779
1.75838803 3.66755791 11.88739858
3.67356652 2.00359097 12.31687177
4.63833392 4.10579821 0.82084549
4.72459761 4.66667643 3.06712430
1.89277827 0.09806064 8.89031345
0.50570580 2.86343115 18.26984370
3.48519931 2.66108312 14.02575157
2.96836040 4.36142878 17.00008627
2.87150104 4.28096005 11.25371254
2.10698857 1.37994008 5.91387819
1.52719717 1.23790019 13.68271414
2.24880647 4.57969409 15.35224188
2.01509870 0.40303949 1.22006352
4.20629897 3.73549192 2.72964812
4.18319113 3.32558671 16.42952315
--------------------------------------------------------------------------------------------------------
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 53165. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3221. 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 1360
Maximum index for augmentation-charges 933 (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) : 0.2396160E+04 (-0.7389426E+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 = -4260.99447449
-Hartree energ DENC = -11532.78589348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.17062064
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01153490
eigenvalues EBANDS = -74.49665873
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2396.16022613 eV
energy without entropy = 2396.14869123 energy(sigma->0) = 2396.15638116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1935945E+04 (-0.1857542E+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 = -4260.99447449
-Hartree energ DENC = -11532.78589348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.17062064
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00540323
eigenvalues EBANDS = -2010.43513519
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.21561801 eV
energy without entropy = 460.21021477 energy(sigma->0) = 460.21381693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) :-0.4085903E+03 (-0.3913100E+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 = -4260.99447449
-Hartree energ DENC = -11532.78589348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.17062064
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03389467
eigenvalues EBANDS = -2418.98613524
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.62532005 eV
energy without entropy = 51.65921472 energy(sigma->0) = 51.63661827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.3747955E+02 (-0.3618486E+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 = -4260.99447449
-Hartree energ DENC = -11532.78589348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.17062064
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00704913
eigenvalues EBANDS = -2456.49253242
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.14576841 eV
energy without entropy = 14.15281754 energy(sigma->0) = 14.14811812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.1621034E+01 (-0.1608904E+01)
number of electron 170.0000147 magnetization
augmentation part 56.5079308 magnetization
Broyden mixing:
rms(total) = 0.19764E+02 rms(broyden)= 0.19764E+02
rms(prec ) = 0.19888E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11532.78589348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.17062064
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00197342
eigenvalues EBANDS = -2458.11864241
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12.52473413 eV
energy without entropy = 12.52670755 energy(sigma->0) = 12.52539193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.3082849E+02 (-0.2803116E+02)
number of electron 170.0000072 magnetization
augmentation part 52.0746132 magnetization
Broyden mixing:
rms(total) = 0.13910E+02 rms(broyden)= 0.13907E+02
rms(prec ) = 0.15001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
1.5807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11715.85630454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.66365028
PAW double counting = 56565.37369498 -56831.76060662
entropy T*S EENTRO = 0.02461671
eigenvalues EBANDS = -2301.59482445
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.30375103 eV
energy without entropy = -18.32836775 energy(sigma->0) = -18.31195660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.2188761E+03 (-0.1656158E+03)
number of electron 170.0000100 magnetization
augmentation part 53.0385616 magnetization
Broyden mixing:
rms(total) = 0.11634E+02 rms(broyden)= 0.11630E+02
rms(prec ) = 0.15136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
2.6382 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11619.58263376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.45105085
PAW double counting = 121822.56577662 -122130.46262661
entropy T*S EENTRO = -0.00898855
eigenvalues EBANDS = -2567.98840230
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.17980114 eV
energy without entropy = -237.17081259 energy(sigma->0) = -237.17680496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.1619552E+03 (-0.9720294E+02)
number of electron 170.0000233 magnetization
augmentation part 55.7747789 magnetization
Broyden mixing:
rms(total) = 0.59965E+01 rms(broyden)= 0.59934E+01
rms(prec ) = 0.73428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
2.5611 0.4831 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11570.28220263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.01100554
PAW double counting = 263032.23728362 -263384.06892560
entropy T*S EENTRO = -0.02514118
eigenvalues EBANDS = -2400.94266817
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.22462582 eV
energy without entropy = -75.19948464 energy(sigma->0) = -75.21624542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.6958623E+02 (-0.2585303E+02)
number of electron 170.0000139 magnetization
augmentation part 55.5186492 magnetization
Broyden mixing:
rms(total) = 0.37844E+01 rms(broyden)= 0.37810E+01
rms(prec ) = 0.48789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
2.5833 0.6064 0.6064 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11560.89165586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45551267
PAW double counting = 271018.57689174 -271360.36748180
entropy T*S EENTRO = 0.02581653
eigenvalues EBANDS = -2358.28350150
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.63839562 eV
energy without entropy = -5.66421214 energy(sigma->0) = -5.64700112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.2235757E+02 (-0.9170250E+01)
number of electron 170.0000169 magnetization
augmentation part 54.2625725 magnetization
Broyden mixing:
rms(total) = 0.28463E+01 rms(broyden)= 0.28426E+01
rms(prec ) = 0.40454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8920
2.5590 0.6292 0.6292 0.3213 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11611.59521571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.74725935
PAW double counting = 270547.59422600 -270883.42274145
entropy T*S EENTRO = 0.01265734
eigenvalues EBANDS = -2294.46303176
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.71917637 eV
energy without entropy = 16.70651903 energy(sigma->0) = 16.71495725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.9214230E+01 (-0.2858490E+01)
number of electron 170.0000112 magnetization
augmentation part 54.3403253 magnetization
Broyden mixing:
rms(total) = 0.27809E+01 rms(broyden)= 0.27770E+01
rms(prec ) = 0.38283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7957
2.5264 0.6571 0.6571 0.3755 0.3755 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11613.31047733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.61726903
PAW double counting = 267762.26354072 -268096.21447141
entropy T*S EENTRO = -0.04852512
eigenvalues EBANDS = -2286.21995250
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25.93340598 eV
energy without entropy = 25.98193110 energy(sigma->0) = 25.94958102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.7645349E+01 (-0.2645463E+01)
number of electron 170.0000176 magnetization
augmentation part 53.9023650 magnetization
Broyden mixing:
rms(total) = 0.19399E+01 rms(broyden)= 0.19352E+01
rms(prec ) = 0.26592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
2.5302 0.7212 0.7212 0.3767 0.3767 0.3227 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11627.00907527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.62906004
PAW double counting = 265069.50758650 -265401.71856522
entropy T*S EENTRO = 0.02678740
eigenvalues EBANDS = -2267.70306069
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.57875535 eV
energy without entropy = 33.55196795 energy(sigma->0) = 33.56982622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.4531307E+01 (-0.8143184E+00)
number of electron 170.0000098 magnetization
augmentation part 53.8156039 magnetization
Broyden mixing:
rms(total) = 0.17765E+01 rms(broyden)= 0.17687E+01
rms(prec ) = 0.21347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
2.5357 0.7525 0.7525 0.4094 0.4094 0.2898 0.1711 0.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11620.73401836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.03194451
PAW double counting = 264489.94132838 -264821.24565301
entropy T*S EENTRO = -0.01211067
eigenvalues EBANDS = -2270.71745112
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.11006233 eV
energy without entropy = 38.12217300 energy(sigma->0) = 38.11409922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1782377E+01 (-0.2945907E+00)
number of electron 170.0000130 magnetization
augmentation part 53.6932764 magnetization
Broyden mixing:
rms(total) = 0.11263E+01 rms(broyden)= 0.11245E+01
rms(prec ) = 0.14353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
2.5421 0.7531 0.7531 0.5148 0.5148 0.3242 0.2442 0.2442 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11619.59841573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.01780397
PAW double counting = 264581.58893386 -264912.73283585
entropy T*S EENTRO = -0.00511932
eigenvalues EBANDS = -2270.22394983
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.89243971 eV
energy without entropy = 39.89755903 energy(sigma->0) = 39.89414615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1511910E+00 (-0.3178815E+00)
number of electron 170.0000106 magnetization
augmentation part 53.6206836 magnetization
Broyden mixing:
rms(total) = 0.15049E+01 rms(broyden)= 0.15019E+01
rms(prec ) = 0.18753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
2.5531 0.8920 0.8920 0.5779 0.5779 0.3916 0.3916 0.2159 0.2159 0.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11617.99060236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.00778330
PAW double counting = 264496.80101100 -264827.36802916
entropy T*S EENTRO = -0.01308703
eigenvalues EBANDS = -2272.23946766
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.04363070 eV
energy without entropy = 40.05671773 energy(sigma->0) = 40.04799304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.5120249E-01 (-0.7201591E+00)
number of electron 170.0000128 magnetization
augmentation part 53.6201150 magnetization
Broyden mixing:
rms(total) = 0.14648E+01 rms(broyden)= 0.14590E+01
rms(prec ) = 0.19485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
2.5612 1.1511 1.1511 0.6640 0.6640 0.4144 0.4144 0.2360 0.2042 0.2042
0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11608.75525193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.57487758
PAW double counting = 265360.98457710 -265691.75000154
entropy T*S EENTRO = -0.02457554
eigenvalues EBANDS = -2280.88322005
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.99242821 eV
energy without entropy = 40.01700375 energy(sigma->0) = 40.00062006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.5808026E+00 (-0.6082746E+00)
number of electron 170.0000153 magnetization
augmentation part 53.9490554 magnetization
Broyden mixing:
rms(total) = 0.15087E+01 rms(broyden)= 0.15020E+01
rms(prec ) = 0.19507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
2.5645 1.2529 1.2529 0.7213 0.7213 0.4369 0.4369 0.3496 0.2041 0.2041
0.1250 0.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11608.06944456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.31915640
PAW double counting = 265659.94876053 -265990.92120802
entropy T*S EENTRO = -0.02903846
eigenvalues EBANDS = -2280.52101766
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.57323083 eV
energy without entropy = 40.60226929 energy(sigma->0) = 40.58291031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.3613138E+00 (-0.8010457E+00)
number of electron 170.0000110 magnetization
augmentation part 53.5452709 magnetization
Broyden mixing:
rms(total) = 0.21105E+01 rms(broyden)= 0.21059E+01
rms(prec ) = 0.29027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6443
2.5658 1.2422 1.2422 0.7185 0.7185 0.4371 0.4371 0.3493 0.2042 0.2042
0.1247 0.1150 0.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11605.61693368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.78298858
PAW double counting = 264892.84211319 -265222.67532623
entropy T*S EENTRO = 0.02498197
eigenvalues EBANDS = -2284.26930178
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.93454464 eV
energy without entropy = 40.90956268 energy(sigma->0) = 40.92621732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.9408312E+00 (-0.1063747E+00)
number of electron 170.0000119 magnetization
augmentation part 53.4919659 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.20125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
2.5679 1.2929 1.2929 0.7298 0.7298 0.4635 0.4635 0.3517 0.2115 0.2115
0.1240 0.1240 0.1211 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11606.83796921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.82707972
PAW double counting = 264976.99475914 -265306.85271515
entropy T*S EENTRO = -0.00337964
eigenvalues EBANDS = -2282.09842157
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 41.87537588 eV
energy without entropy = 41.87875552 energy(sigma->0) = 41.87650243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.9582629E+00 (-0.9424908E-01)
number of electron 170.0000107 magnetization
augmentation part 53.5211065 magnetization
Broyden mixing:
rms(total) = 0.22207E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.30657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6819
2.6278 1.5033 1.5033 0.7057 0.7057 0.6721 0.6721 0.3792 0.3792 0.3295
0.1987 0.1716 0.1716 0.1190 0.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11605.33429450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.78337510
PAW double counting = 264943.38514873 -265273.19176508
entropy T*S EENTRO = 0.02843103
eigenvalues EBANDS = -2284.59980487
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.91711300 eV
energy without entropy = 40.88868197 energy(sigma->0) = 40.90763599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.1444833E+01 (-0.7159914E+00)
number of electron 170.0000148 magnetization
augmentation part 53.4936738 magnetization
Broyden mixing:
rms(total) = 0.64945E+00 rms(broyden)= 0.63533E+00
rms(prec ) = 0.82336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
2.6651 1.3939 1.3939 0.8387 0.8387 0.6556 0.6556 0.3949 0.3949 0.3338
0.3338 0.1995 0.1708 0.1708 0.1190 0.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11603.94625394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.43256409
PAW double counting = 266083.78190756 -266414.34521324
entropy T*S EENTRO = -0.00338413
eigenvalues EBANDS = -2283.40369735
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.36194559 eV
energy without entropy = 42.36532972 energy(sigma->0) = 42.36307363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.8210340E+00 (-0.1436305E+00)
number of electron 170.0000115 magnetization
augmentation part 53.4459770 magnetization
Broyden mixing:
rms(total) = 0.19403E+01 rms(broyden)= 0.19380E+01
rms(prec ) = 0.25841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
2.6471 1.3039 1.3039 0.9762 0.9762 0.7447 0.7447 0.4231 0.4231 0.3532
0.2931 0.2931 0.1766 0.1766 0.1816 0.1190 0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11603.13443005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.54731805
PAW double counting = 265656.26286031 -265986.37485964
entropy T*S EENTRO = -0.01881744
eigenvalues EBANDS = -2285.58718226
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 41.54091156 eV
energy without entropy = 41.55972900 energy(sigma->0) = 41.54718404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) : 0.7547843E+00 (-0.2033287E+00)
number of electron 170.0000144 magnetization
augmentation part 53.3599589 magnetization
Broyden mixing:
rms(total) = 0.82981E+00 rms(broyden)= 0.82545E+00
rms(prec ) = 0.97970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.6335 1.3307 1.3307 1.0015 1.0015 0.7293 0.7293 0.4277 0.4277 0.3465
0.3156 0.3156 0.1760 0.1760 0.1851 0.0895 0.1188 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11603.40516494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.56781158
PAW double counting = 265451.00401898 -265781.19017837
entropy T*S EENTRO = -0.01015189
eigenvalues EBANDS = -2284.51666215
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.29569582 eV
energy without entropy = 42.30584771 energy(sigma->0) = 42.29907978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.9441485E-01 (-0.8026105E-02)
number of electron 170.0000147 magnetization
augmentation part 53.3612200 magnetization
Broyden mixing:
rms(total) = 0.60442E+00 rms(broyden)= 0.60367E+00
rms(prec ) = 0.70411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6621
2.6033 1.7193 1.1363 1.1363 0.8698 0.8698 0.5971 0.5971 0.5788 0.4219
0.4219 0.3466 0.2696 0.2696 0.1763 0.1763 0.1818 0.1190 0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11604.76272783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.56580081
PAW double counting = 265413.37268315 -265743.55290983
entropy T*S EENTRO = 0.00484373
eigenvalues EBANDS = -2283.08360197
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.39011067 eV
energy without entropy = 42.38526694 energy(sigma->0) = 42.38849609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4655783E-01 (-0.1739346E-01)
number of electron 170.0000146 magnetization
augmentation part 53.3451086 magnetization
Broyden mixing:
rms(total) = 0.60237E+00 rms(broyden)= 0.60181E+00
rms(prec ) = 0.75789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
2.6167 1.6359 1.1285 1.1285 0.8638 0.6855 0.6855 0.7364 0.7364 0.4178
0.4178 0.3430 0.2907 0.2907 0.2438 0.1762 0.1762 0.1802 0.1190 0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11606.99939086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.61670951
PAW double counting = 265310.31723269 -265640.46089340
entropy T*S EENTRO = 0.02102095
eigenvalues EBANDS = -2280.90403299
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.43666850 eV
energy without entropy = 42.41564754 energy(sigma->0) = 42.42966151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5563175E-01 (-0.3202867E-01)
number of electron 170.0000143 magnetization
augmentation part 53.3479057 magnetization
Broyden mixing:
rms(total) = 0.41926E+00 rms(broyden)= 0.41847E+00
rms(prec ) = 0.48605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
2.5342 2.0505 1.4636 1.4636 0.8500 0.8500 0.8139 0.6623 0.6623 0.4647
0.4647 0.3708 0.2847 0.2847 0.2866 0.2866 0.1762 0.1762 0.1803 0.1190
0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11607.59038863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.66437978
PAW double counting = 265301.43602801 -265631.49306379
entropy T*S EENTRO = -0.01092953
eigenvalues EBANDS = -2280.35974819
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.49230024 eV
energy without entropy = 42.50322977 energy(sigma->0) = 42.49594342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.2800674E-01 (-0.1108165E-01)
number of electron 170.0000130 magnetization
augmentation part 53.3333153 magnetization
Broyden mixing:
rms(total) = 0.53244E+00 rms(broyden)= 0.53119E+00
rms(prec ) = 0.71390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
2.5216 1.9211 1.4626 1.4626 0.8923 0.8923 0.7997 0.7997 0.5534 0.5534
0.6128 0.4282 0.4282 0.3365 0.2809 0.2809 0.2566 0.1762 0.1762 0.1804
0.1190 0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11608.25355240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.72521463
PAW double counting = 265052.04112631 -265381.91472710
entropy T*S EENTRO = -0.03909741
eigenvalues EBANDS = -2279.94069312
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.46429350 eV
energy without entropy = 42.50339091 energy(sigma->0) = 42.47732597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.6401575E-01 (-0.2397386E-01)
number of electron 170.0000136 magnetization
augmentation part 53.3419451 magnetization
Broyden mixing:
rms(total) = 0.21085E+00 rms(broyden)= 0.20864E+00
rms(prec ) = 0.22997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
2.6496 2.1818 1.6100 1.6100 0.9383 0.9383 0.7976 0.6669 0.6669 0.5827
0.5827 0.4654 0.4654 0.3847 0.2829 0.2829 0.2863 0.2863 0.1762 0.1762
0.1804 0.1190 0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11608.73973202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.66678696
PAW double counting = 265195.88960585 -265525.87962034
entropy T*S EENTRO = -0.01032735
eigenvalues EBANDS = -2279.24442645
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.52830925 eV
energy without entropy = 42.53863660 energy(sigma->0) = 42.53175170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) : 0.6206331E-03 (-0.1520644E-02)
number of electron 170.0000138 magnetization
augmentation part 53.3303495 magnetization
Broyden mixing:
rms(total) = 0.19979E+00 rms(broyden)= 0.19969E+00
rms(prec ) = 0.22842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
2.6640 2.3407 1.8057 1.8057 0.9503 0.9503 0.8165 0.7127 0.7127 0.5874
0.5874 0.5052 0.5052 0.4079 0.4079 0.3266 0.2823 0.2823 0.2766 0.1762
0.1762 0.1804 0.1190 0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11608.65810253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.67586467
PAW double counting = 265301.15046839 -265631.11081087
entropy T*S EENTRO = -0.00676565
eigenvalues EBANDS = -2279.36774671
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.52892988 eV
energy without entropy = 42.53569553 energy(sigma->0) = 42.53118510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.7915861E-03 (-0.1755394E-02)
number of electron 170.0000135 magnetization
augmentation part 53.3252665 magnetization
Broyden mixing:
rms(total) = 0.20198E+00 rms(broyden)= 0.20159E+00
rms(prec ) = 0.25707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
2.6718 2.2808 1.8072 1.8072 0.9759 0.9759 0.8649 0.7181 0.7181 0.6285
0.6285 0.4804 0.4804 0.3952 0.3952 0.3859 0.2825 0.2825 0.2888 0.2888
0.1762 0.1762 0.1804 0.1190 0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4260.99447449
-Hartree energ DENC = -11608.65458417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.68447711
PAW double counting = 265296.18607874 -265626.12148636
entropy T*S EENTRO = -0.01794688
eigenvalues EBANDS = -2279.39442274
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.52813830 eV
energy without entropy = 42.54608518 energy(sigma->0) = 42.53412059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------