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 23:03:11
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 0.492 0.766 0.645- 18 1.16 19 1.72 13 2.16 5 2.72
2 0.812 0.926 0.028- 9 1.53 20 1.98 15 2.16
3 0.313 0.630 0.891-
4 0.212 0.848 0.329- 12 1.32 7 2.16 6 2.24 10 2.26 6 3.25
5 0.858 0.443 0.567- 11 1.13 8 1.71 13 1.80 19 2.26 1 2.72
6 0.835 0.133 0.330- 17 1.10 7 2.23 12 2.24 4 2.24 10 2.34 4 3.25
7 0.490 0.036 0.408- 12 0.93 10 0.97 4 2.16 6 2.23
8 0.008 0.259 0.497- 11 0.62 5 1.71
9 0.512 0.042 0.037- 15 1.37 2 1.53
10 0.409 0.211 0.390- 7 0.97 12 1.38 4 2.26 6 2.34
11 0.947 0.288 0.526- 8 0.62 5 1.13
12 0.432 0.935 0.367- 7 0.93 4 1.32 10 1.38 6 2.24
13 0.584 0.670 0.533- 21 0.84 5 1.80 1 2.16
14 0.884 0.253 0.767-
15 0.260 0.908 0.050- 9 1.37 2 2.16
16 0.435 0.750 0.124-
17 0.763 0.349 0.317- 6 1.10
18 0.487 0.560 0.680- 1 1.16 19 1.51
19 0.293 0.482 0.617- 18 1.51 1 1.72 5 2.26
20 0.025 0.059 0.942- 2 1.98
21 0.457 0.639 0.502- 13 0.84
22 0.865 0.649 0.143-
-----------------------------------------------------------------------------
| |
| 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)
0.492395430 0.765779840 0.645191560
0.811595280 0.925700320 0.028123600
0.313005660 0.630026210 0.890554940
0.212299790 0.847550360 0.329111060
0.858036840 0.443257100 0.566980320
0.834831590 0.133393600 0.329711040
0.490353670 0.035955080 0.408237590
0.007907650 0.259297770 0.497132770
0.511982400 0.042187870 0.036896670
0.408924710 0.210849510 0.390487420
0.946538510 0.287969930 0.526014520
0.431815160 0.934596330 0.367364460
0.584278320 0.669800770 0.532656890
0.883779750 0.252827060 0.767097230
0.260051360 0.908117120 0.049743890
0.435444110 0.749657980 0.123750450
0.763384100 0.348555610 0.316921290
0.487167080 0.560420940 0.679547300
0.292594950 0.482028840 0.617369750
0.024945940 0.058623000 0.942101780
0.456702320 0.639338630 0.501918040
0.864728730 0.649242860 0.142859680
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)
0.49239543 0.76577984 0.64519156
0.81159528 0.92570032 0.02812360
0.31300566 0.63002621 0.89055494
0.21229979 0.84755036 0.32911106
0.85803684 0.44325710 0.56698032
0.83483159 0.13339360 0.32971104
0.49035367 0.03595508 0.40823759
0.00790765 0.25929777 0.49713277
0.51198240 0.04218787 0.03689667
0.40892471 0.21084951 0.39048742
0.94653851 0.28796993 0.52601452
0.43181516 0.93459633 0.36736446
0.58427832 0.66980077 0.53265689
0.88377975 0.25282706 0.76709723
0.26005136 0.90811712 0.04974389
0.43544411 0.74965798 0.12375045
0.76338410 0.34855561 0.31692129
0.48716708 0.56042094 0.67954730
0.29259495 0.48202884 0.61736975
0.02494594 0.05862300 0.94210178
0.45670232 0.63933863 0.50191804
0.86472873 0.64924286 0.14285968
position of ions in cartesian coordinates (Angst):
2.33261010 3.62770586 11.85394969
3.84474597 4.38529235 0.51670815
1.48279232 2.98460426 16.36195218
1.00572143 4.01507489 6.04667852
4.06475218 2.09982856 10.41699334
3.95482265 0.63192150 6.05770181
2.32293773 0.17032892 7.50045126
0.03746067 1.22836355 9.13370107
2.42539886 0.19985533 0.67789366
1.93718676 0.99885106 7.17433165
4.48400849 1.36419131 9.66433853
2.04562500 4.42743516 6.74949906
2.76788416 3.17302709 9.78637720
4.18670330 1.19771005 14.09369330
1.23193351 4.30199599 0.91393255
2.06281632 3.55133226 2.27363732
3.61635660 1.65120203 5.82271880
2.30784199 2.65486531 12.48515945
1.38610128 2.28350076 11.34278625
0.11817565 0.27771298 17.30900990
2.16352220 3.02871971 9.22161969
4.09645347 3.07563872 2.62472661
--------------------------------------------------------------------------------------------------------
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 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. 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 1359
Maximum index for augmentation-charges 943 (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 : 1212
total energy-change (2. order) : 0.2593329E+04 (-0.7344267E+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 = -3034.34739227
-Hartree energ DENC = -12605.71450800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.38264900
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01958629
eigenvalues EBANDS = -46.22766779
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2593.32859195 eV
energy without entropy = 2593.34817824 energy(sigma->0) = 2593.33512071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2006124E+04 (-0.1931940E+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 = -3034.34739227
-Hartree energ DENC = -12605.71450800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.38264900
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03420641
eigenvalues EBANDS = -2052.33694531
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 587.20469431 eV
energy without entropy = 587.23890072 energy(sigma->0) = 587.21609644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.4500291E+03 (-0.4339546E+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 = -3034.34739227
-Hartree energ DENC = -12605.71450800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.38264900
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00160630
eigenvalues EBANDS = -2502.40188536
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.17556696 eV
energy without entropy = 137.17396067 energy(sigma->0) = 137.17503153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.4489977E+02 (-0.4241131E+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 = -3034.34739227
-Hartree energ DENC = -12605.71450800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.38264900
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02694475
eigenvalues EBANDS = -2547.32699439
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.27579639 eV
energy without entropy = 92.24885164 energy(sigma->0) = 92.26681481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.1867227E+01 (-0.1845957E+01)
number of electron 169.9999949 magnetization
augmentation part 56.8910714 magnetization
Broyden mixing:
rms(total) = 0.80073E+01 rms(broyden)= 0.80004E+01
rms(prec ) = 0.83565E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12605.71450800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.38264900
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02525469
eigenvalues EBANDS = -2549.19253104
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.40856968 eV
energy without entropy = 90.38331499 energy(sigma->0) = 90.40015145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.2433945E+02 (-0.2086124E+02)
number of electron 169.9999950 magnetization
augmentation part 52.4099896 magnetization
Broyden mixing:
rms(total) = 0.54515E+01 rms(broyden)= 0.54444E+01
rms(prec ) = 0.72081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12964.48055506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 779.38411994
PAW double counting = 23731.57196280 -24023.08836682
entropy T*S EENTRO = -0.01167015
eigenvalues EBANDS = -2143.12057811
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 114.74801742 eV
energy without entropy = 114.75968758 energy(sigma->0) = 114.75190747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1716461E+02 (-0.2818818E+02)
number of electron 169.9999922 magnetization
augmentation part 52.0158716 magnetization
Broyden mixing:
rms(total) = 0.46247E+01 rms(broyden)= 0.46182E+01
rms(prec ) = 0.71162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7893
1.2597 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12871.62396875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.10796612
PAW double counting = 28375.62508732 -28690.50185342
entropy T*S EENTRO = -0.01082416
eigenvalues EBANDS = -2226.50610902
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.58340290 eV
energy without entropy = 97.59422706 energy(sigma->0) = 97.58701096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3334946E+02 (-0.2247711E+02)
number of electron 170.0000000 magnetization
augmentation part 53.1682621 magnetization
Broyden mixing:
rms(total) = 0.28637E+01 rms(broyden)= 0.28557E+01
rms(prec ) = 0.38383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
1.4078 0.4803 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12860.01882722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.08708569
PAW double counting = 34038.50129912 -34381.85453609
entropy T*S EENTRO = 0.01725945
eigenvalues EBANDS = -2172.29252756
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 130.93285823 eV
energy without entropy = 130.91559877 energy(sigma->0) = 130.92710508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.1710938E+02 (-0.8885392E+01)
number of electron 169.9999942 magnetization
augmentation part 53.4039535 magnetization
Broyden mixing:
rms(total) = 0.22428E+01 rms(broyden)= 0.22351E+01
rms(prec ) = 0.27418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
1.8073 0.4945 0.4945 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12763.51055802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.62736666
PAW double counting = 36454.04368468 -36805.31177650
entropy T*S EENTRO = 0.03317448
eigenvalues EBANDS = -2244.33275522
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.04224090 eV
energy without entropy = 148.00906642 energy(sigma->0) = 148.03118274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.6519071E+01 (-0.2494460E+01)
number of electron 169.9999949 magnetization
augmentation part 53.1543313 magnetization
Broyden mixing:
rms(total) = 0.12036E+01 rms(broyden)= 0.12006E+01
rms(prec ) = 0.16124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8024
2.1476 0.5959 0.5959 0.2555 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12806.85239435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.03821704
PAW double counting = 39858.63733826 -40220.39893770
entropy T*S EENTRO = 0.05945083
eigenvalues EBANDS = -2185.41546700
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.56131190 eV
energy without entropy = 154.50186107 energy(sigma->0) = 154.54149496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1635784E+01 (-0.1588772E+01)
number of electron 169.9999944 magnetization
augmentation part 52.1168375 magnetization
Broyden mixing:
rms(total) = 0.26142E+01 rms(broyden)= 0.26123E+01
rms(prec ) = 0.35281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.0964 0.7636 0.4975 0.4975 0.2535 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12807.30251087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.08100086
PAW double counting = 43041.64730329 -43412.12528063
entropy T*S EENTRO = 0.02421627
eigenvalues EBANDS = -2178.89230554
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.92552821 eV
energy without entropy = 152.90131193 energy(sigma->0) = 152.91745612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.9836127E+00 (-0.4055977E+01)
number of electron 169.9999947 magnetization
augmentation part 52.7724838 magnetization
Broyden mixing:
rms(total) = 0.11539E+01 rms(broyden)= 0.11497E+01
rms(prec ) = 0.13834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
2.3245 1.0499 0.6037 0.6037 0.3393 0.2579 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12805.46856876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.02398290
PAW double counting = 42807.94669554 -43179.36780364
entropy T*S EENTRO = 0.02638781
eigenvalues EBANDS = -2177.74465780
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.90914088 eV
energy without entropy = 153.88275307 energy(sigma->0) = 153.90034494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1319811E+01 (-0.6992070E+00)
number of electron 169.9999951 magnetization
augmentation part 53.1268991 magnetization
Broyden mixing:
rms(total) = 0.12238E+01 rms(broyden)= 0.12217E+01
rms(prec ) = 0.16467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
2.5052 1.1020 0.6513 0.5039 0.5039 0.2774 0.2774 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12793.06321188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.13796716
PAW double counting = 43917.21719123 -44292.53501141
entropy T*S EENTRO = -0.01670669
eigenvalues EBANDS = -2186.64400339
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.58932984 eV
energy without entropy = 152.60603654 energy(sigma->0) = 152.59489874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9278315E+00 (-0.2760526E+00)
number of electron 169.9999957 magnetization
augmentation part 52.8694749 magnetization
Broyden mixing:
rms(total) = 0.10872E+01 rms(broyden)= 0.10855E+01
rms(prec ) = 0.14186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7782
2.7558 1.0407 1.0407 0.4822 0.4822 0.5089 0.2655 0.2655 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12793.51245587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.37647104
PAW double counting = 44657.28535045 -45034.46338630
entropy T*S EENTRO = -0.02209599
eigenvalues EBANDS = -2183.63982676
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.51716138 eV
energy without entropy = 153.53925737 energy(sigma->0) = 153.52452671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.7962908E+00 (-0.8897947E-01)
number of electron 169.9999951 magnetization
augmentation part 52.8535557 magnetization
Broyden mixing:
rms(total) = 0.94300E+00 rms(broyden)= 0.94280E+00
rms(prec ) = 0.12035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
2.8526 1.1223 1.1223 0.7542 0.5058 0.5058 0.3463 0.2666 0.2666 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12795.07444542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.63308362
PAW double counting = 45269.38661019 -45648.21782585
entropy T*S EENTRO = 0.00590189
eigenvalues EBANDS = -2179.91297709
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.31345217 eV
energy without entropy = 154.30755028 energy(sigma->0) = 154.31148488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.8381272E+00 (-0.4735053E-01)
number of electron 169.9999955 magnetization
augmentation part 52.7435076 magnetization
Broyden mixing:
rms(total) = 0.81694E+00 rms(broyden)= 0.81670E+00
rms(prec ) = 0.10706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7841
2.7877 1.5717 0.8247 0.8247 0.5284 0.5284 0.5060 0.3527 0.2679 0.2679
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12798.46752185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.86490081
PAW double counting = 45366.46545220 -45744.92956339
entropy T*S EENTRO = -0.01264050
eigenvalues EBANDS = -2176.26215271
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.15157937 eV
energy without entropy = 155.16421987 energy(sigma->0) = 155.15579287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.6638161E+00 (-0.1838736E-01)
number of electron 169.9999953 magnetization
augmentation part 52.7068359 magnetization
Broyden mixing:
rms(total) = 0.65141E+00 rms(broyden)= 0.65136E+00
rms(prec ) = 0.87367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7771
2.6993 1.7130 0.7898 0.7898 0.6815 0.6815 0.4743 0.4743 0.3238 0.2664
0.2664 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12795.43272830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.88717356
PAW double counting = 45246.19025574 -45623.98438663
entropy T*S EENTRO = -0.00199617
eigenvalues EBANDS = -2179.33602759
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.81539544 eV
energy without entropy = 155.81739161 energy(sigma->0) = 155.81606083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1312408E+00 (-0.4277492E-02)
number of electron 169.9999953 magnetization
augmentation part 52.7433287 magnetization
Broyden mixing:
rms(total) = 0.59772E+00 rms(broyden)= 0.59767E+00
rms(prec ) = 0.80328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7570
2.7169 1.6659 0.7807 0.7807 0.7821 0.7821 0.4809 0.4809 0.3357 0.3357
0.2673 0.2673 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12792.54094709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.79074369
PAW double counting = 45145.86418072 -45523.39228481
entropy T*S EENTRO = -0.00155275
eigenvalues EBANDS = -2182.26660838
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.94663620 eV
energy without entropy = 155.94818895 energy(sigma->0) = 155.94715378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.9859373E-01 (-0.1064224E-02)
number of electron 169.9999953 magnetization
augmentation part 52.7245866 magnetization
Broyden mixing:
rms(total) = 0.57701E+00 rms(broyden)= 0.57701E+00
rms(prec ) = 0.77703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
2.9726 1.7504 1.7504 1.1067 1.1067 0.8164 0.5116 0.5116 0.5105 0.4401
0.3320 0.2666 0.2666 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12791.76546464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.78512154
PAW double counting = 45117.45925797 -45494.86115282
entropy T*S EENTRO = -0.00354164
eigenvalues EBANDS = -2183.06209531
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.04522993 eV
energy without entropy = 156.04877157 energy(sigma->0) = 156.04641048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4738417E+00 (-0.1079031E-02)
number of electron 169.9999948 magnetization
augmentation part 52.6134595 magnetization
Broyden mixing:
rms(total) = 0.13587E+00 rms(broyden)= 0.13319E+00
rms(prec ) = 0.15112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
2.9438 1.7395 1.7395 1.1091 1.1091 0.8175 0.5117 0.5117 0.5088 0.4431
0.3316 0.2666 0.2666 0.1655 0.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12783.79516231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.69825859
PAW double counting = 45068.46850915 -45445.60496752
entropy T*S EENTRO = -0.00067015
eigenvalues EBANDS = -2190.74000098
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.51907160 eV
energy without entropy = 156.51974175 energy(sigma->0) = 156.51929499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.6735555E-02 (-0.1657434E-02)
number of electron 169.9999949 magnetization
augmentation part 52.6188420 magnetization
Broyden mixing:
rms(total) = 0.13001E+00 rms(broyden)= 0.12996E+00
rms(prec ) = 0.15652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8491
2.8886 1.8694 1.8694 1.0197 1.0197 0.9829 0.5169 0.5169 0.4881 0.4881
0.4475 0.4475 0.3323 0.2665 0.2665 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3034.34739227
-Hartree energ DENC = -12783.76473716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.69354243
PAW double counting = 45058.06837836 -45435.17685483
entropy T*S EENTRO = 0.00114395
eigenvalues EBANDS = -2190.80224154
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.51233605 eV
energy without entropy = 156.51119210 energy(sigma->0) = 156.51195473
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