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 0.249 0.372 0.779- 8 1.64 11 2.42 14 2.46 7 2.47 4 2.90 4 3.32
2 0.552 0.924 0.987- 3 1.67 16 2.32 19 2.36 4 2.90
3 0.362 0.682 0.031- 2 1.67 16 1.98 21 2.03 19 2.34
4 0.808 0.639 0.864- 14 2.56 1 2.90 2 2.90 1 3.32
5 0.929 0.308 0.473- 6 1.92 20 2.14 17 2.38
6 1.000 0.985 0.533- 5 1.92 15 1.97 20 2.04
7 0.166 0.049 0.676- 15 0.78 8 1.15 1 2.47
8 0.227 0.071 0.736- 7 1.15 1 1.64 14 1.65
9 0.687 0.153 0.698- 11 1.38 14 1.71
10 0.126 0.458 0.167- 18 1.56
11 0.775 0.189 0.770- 14 1.11 9 1.38 1 2.42
12 0.885 0.991 0.324-
13 0.685 0.718 0.398-
14 0.901 0.994 0.761- 11 1.11 8 1.65 9 1.71 1 2.46 4 2.56
15 0.118 0.028 0.635- 7 0.78 6 1.97
16 0.331 0.011 0.097- 21 1.03 3 1.98 2 2.32
17 0.512 0.188 0.407- 5 2.38
18 0.154 0.420 0.252- 10 1.56
19 0.814 0.718 0.082- 3 2.34 2 2.36
20 0.139 0.581 0.548- 6 2.04 5 2.14
21 0.153 0.896 0.110- 16 1.03 3 2.03
22 0.224 0.154 0.356-
-----------------------------------------------------------------------------
| |
| 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)
0.249475870 0.372214540 0.778837540
0.552129230 0.924370480 0.986876580
0.361722620 0.682080590 0.031198170
0.808487820 0.639076770 0.863794480
0.929378560 0.307632860 0.472572480
0.999953990 0.985316300 0.533102010
0.166263740 0.048740000 0.675519600
0.226789910 0.070728150 0.735643550
0.687066910 0.152816510 0.698234440
0.126462720 0.457781910 0.167365480
0.774641850 0.188737390 0.769508530
0.884670030 0.990999210 0.324498250
0.685308130 0.717752320 0.398410750
0.901085950 0.993960950 0.761217650
0.118468880 0.028259740 0.635231870
0.331438480 0.010977740 0.097462850
0.511844260 0.188213210 0.407223860
0.153672320 0.419518230 0.251593430
0.814149720 0.718356150 0.082119110
0.138751150 0.581015450 0.548366290
0.153321410 0.895841520 0.110130210
0.223793080 0.154358510 0.356403650
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)
0.24947587 0.37221454 0.77883754
0.55212923 0.92437048 0.98687658
0.36172262 0.68208059 0.03119817
0.80848782 0.63907677 0.86379448
0.92937856 0.30763286 0.47257248
0.99995399 0.98531630 0.53310201
0.16626374 0.04874000 0.67551960
0.22678991 0.07072815 0.73564355
0.68706691 0.15281651 0.69823444
0.12646272 0.45778191 0.16736548
0.77464185 0.18873739 0.76950853
0.88467003 0.99099921 0.32449825
0.68530813 0.71775232 0.39841075
0.90108595 0.99396095 0.76121765
0.11846888 0.02825974 0.63523187
0.33143848 0.01097774 0.09746285
0.51184426 0.18821321 0.40722386
0.15367232 0.41951823 0.25159343
0.81414972 0.71835615 0.08211911
0.13875115 0.58101545 0.54836629
0.15332141 0.89584152 0.11013021
0.22379308 0.15435851 0.35640365
position of ions in cartesian coordinates (Angst):
1.18183455 1.76328077 14.30939520
2.61558524 4.37899254 18.13164655
1.71357772 3.23119992 0.57319649
3.83002510 3.02747921 15.87028867
4.40271717 1.45733992 8.68246076
4.73705204 4.66770935 9.79455529
0.78763623 0.23089454 12.41115949
1.07436504 0.33505834 13.51580239
3.25482146 0.72393307 12.82849379
0.59908805 2.16863651 3.07496580
3.66968760 0.89409998 14.13799554
4.19092079 4.69463083 5.96192847
3.24648965 3.40018653 7.31990509
4.26868744 4.70866139 13.98566919
0.56121907 0.13387402 11.67096269
1.57011357 0.05200452 1.79066155
2.42474446 0.89161679 7.48182625
0.72798727 1.98737113 4.62246571
3.85684704 3.40304704 1.50875470
0.65730166 2.75242706 10.07500224
0.72632492 4.24384316 2.02339592
1.06016824 0.73123794 6.54811872
--------------------------------------------------------------------------------------------------------
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 1361
Maximum index for augmentation-charges 932 (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 : 1140
total energy-change (2. order) : 0.2334371E+04 (-0.7018973E+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 = -5928.57197131
-Hartree energ DENC = -10249.00602404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.18767908
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03092552
eigenvalues EBANDS = 251.53701626
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2334.37087175 eV
energy without entropy = 2334.40179727 energy(sigma->0) = 2334.38118026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1918366E+04 (-0.1849047E+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 = -5928.57197131
-Hartree energ DENC = -10249.00602404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.18767908
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01353274
eigenvalues EBANDS = -1666.84623453
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.00501375 eV
energy without entropy = 416.01854649 energy(sigma->0) = 416.00952467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4188632E+03 (-0.3977712E+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 = -5928.57197131
-Hartree energ DENC = -10249.00602404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.18767908
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01600762
eigenvalues EBANDS = -2085.73900976
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.85822113 eV
energy without entropy = -2.87422875 energy(sigma->0) = -2.86355700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.3768156E+02 (-0.3623980E+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 = -5928.57197131
-Hartree energ DENC = -10249.00602404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.18767908
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01158330
eigenvalues EBANDS = -2123.41614537
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.53978105 eV
energy without entropy = -40.55136435 energy(sigma->0) = -40.54364215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.1797900E+01 (-0.1779532E+01)
number of electron 169.9999973 magnetization
augmentation part 54.2330000 magnetization
Broyden mixing:
rms(total) = 0.31392E+01 rms(broyden)= 0.31291E+01
rms(prec ) = 0.44083E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10249.00602404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.18767908
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00939447
eigenvalues EBANDS = -2125.21185665
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.33768116 eV
energy without entropy = -42.34707563 energy(sigma->0) = -42.34081265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.1080375E+03 (-0.5303771E+02)
number of electron 169.9999919 magnetization
augmentation part 48.8754545 magnetization
Broyden mixing:
rms(total) = 0.68584E+01 rms(broyden)= 0.68495E+01
rms(prec ) = 0.11975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2693
0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10195.87001773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.10171511
PAW double counting = 16726.31207164 -16979.99818655
entropy T*S EENTRO = 0.00111941
eigenvalues EBANDS = -2292.19037555
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.37514789 eV
energy without entropy = -150.37626730 energy(sigma->0) = -150.37552103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1367962E+03 (-0.2740111E+02)
number of electron 169.9999998 magnetization
augmentation part 51.3862033 magnetization
Broyden mixing:
rms(total) = 0.27656E+01 rms(broyden)= 0.27551E+01
rms(prec ) = 0.31459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
0.3140 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10295.06346558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.37755358
PAW double counting = 17297.86451882 -17562.42051909
entropy T*S EENTRO = -0.02150119
eigenvalues EBANDS = -2041.58403251
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.57892019 eV
energy without entropy = -13.55741900 energy(sigma->0) = -13.57175313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.3487258E+01 (-0.1052212E+02)
number of electron 169.9999948 magnetization
augmentation part 51.8442134 magnetization
Broyden mixing:
rms(total) = 0.15946E+01 rms(broyden)= 0.15868E+01
rms(prec ) = 0.18495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
0.7020 0.2703 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10277.23437203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.26713562
PAW double counting = 17888.30042226 -18156.99951071
entropy T*S EENTRO = 0.01499999
eigenvalues EBANDS = -2057.68337955
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.06617862 eV
energy without entropy = -17.08117862 energy(sigma->0) = -17.07117862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.7888270E+00 (-0.3805603E+01)
number of electron 169.9999999 magnetization
augmentation part 52.1452312 magnetization
Broyden mixing:
rms(total) = 0.14867E+01 rms(broyden)= 0.14795E+01
rms(prec ) = 0.19005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4435
0.9424 0.3388 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10257.39185798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.31957938
PAW double counting = 18677.08543044 -18951.84669065
entropy T*S EENTRO = -0.01591461
eigenvalues EBANDS = -2071.27407803
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.85500567 eV
energy without entropy = -17.83909106 energy(sigma->0) = -17.84970080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1985531E+01 (-0.9113069E+00)
number of electron 169.9999960 magnetization
augmentation part 52.4040312 magnetization
Broyden mixing:
rms(total) = 0.10675E+01 rms(broyden)= 0.10605E+01
rms(prec ) = 0.13737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5602
1.5588 0.5409 0.2453 0.2453 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10242.71828124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.26532743
PAW double counting = 19201.88277436 -19480.11737629
entropy T*S EENTRO = -0.02567654
eigenvalues EBANDS = -2080.42476839
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.86947489 eV
energy without entropy = -15.84379835 energy(sigma->0) = -15.86091604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.7926929E+00 (-0.3270363E+00)
number of electron 169.9999997 magnetization
augmentation part 51.9007992 magnetization
Broyden mixing:
rms(total) = 0.96397E+00 rms(broyden)= 0.95833E+00
rms(prec ) = 0.12720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5902
1.8061 0.5431 0.5058 0.2586 0.2586 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10250.54483843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.01207770
PAW double counting = 20101.50602930 -20384.36318313
entropy T*S EENTRO = -0.00271051
eigenvalues EBANDS = -2067.95268271
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.07678200 eV
energy without entropy = -15.07407149 energy(sigma->0) = -15.07587849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1968037E+00 (-0.4927729E+00)
number of electron 169.9999949 magnetization
augmentation part 51.8539610 magnetization
Broyden mixing:
rms(total) = 0.10715E+01 rms(broyden)= 0.10645E+01
rms(prec ) = 0.13463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
2.0081 0.8484 0.4034 0.2966 0.2348 0.2348 0.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10236.71496611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.77162186
PAW double counting = 20532.09058301 -20818.05585943
entropy T*S EENTRO = -0.00975707
eigenvalues EBANDS = -2078.62373378
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.27358574 eV
energy without entropy = -15.26382867 energy(sigma->0) = -15.27033338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.7240983E+00 (-0.9006595E-01)
number of electron 169.9999956 magnetization
augmentation part 51.8671323 magnetization
Broyden mixing:
rms(total) = 0.47886E+00 rms(broyden)= 0.47684E+00
rms(prec ) = 0.65143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
2.0849 1.1177 0.4868 0.4868 0.2407 0.2407 0.2486 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10234.43517903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.68660091
PAW double counting = 20779.68512506 -21067.29360453
entropy T*S EENTRO = -0.03707988
eigenvalues EBANDS = -2078.42387575
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.54948743 eV
energy without entropy = -14.51240755 energy(sigma->0) = -14.53712747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.2761250E-01 (-0.1457522E+00)
number of electron 169.9999981 magnetization
augmentation part 52.1029120 magnetization
Broyden mixing:
rms(total) = 0.43941E+00 rms(broyden)= 0.43356E+00
rms(prec ) = 0.60142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
2.2127 1.2166 0.6183 0.4070 0.4070 0.2437 0.2437 0.2237 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10231.96183781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.41041877
PAW double counting = 20900.13767691 -21188.91994203
entropy T*S EENTRO = -0.01822424
eigenvalues EBANDS = -2079.49371733
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.57709994 eV
energy without entropy = -14.55887570 energy(sigma->0) = -14.57102519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.5340299E-01 (-0.4349347E-01)
number of electron 169.9999969 magnetization
augmentation part 51.9098973 magnetization
Broyden mixing:
rms(total) = 0.17514E+00 rms(broyden)= 0.17177E+00
rms(prec ) = 0.22096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
2.1939 1.3543 0.7201 0.4498 0.4498 0.3182 0.2396 0.2396 0.1604 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10231.67896887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.48271078
PAW double counting = 20950.91686835 -21240.10617312
entropy T*S EENTRO = -0.03190620
eigenvalues EBANDS = -2079.37475368
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.52369695 eV
energy without entropy = -14.49179075 energy(sigma->0) = -14.51306155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.3068740E-02 (-0.4019781E-02)
number of electron 169.9999963 magnetization
augmentation part 51.9409979 magnetization
Broyden mixing:
rms(total) = 0.17486E+00 rms(broyden)= 0.17449E+00
rms(prec ) = 0.22445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
2.2327 1.5149 0.6771 0.6771 0.3845 0.3845 0.2429 0.2429 0.1599 0.2264
0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10230.40585947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.41569726
PAW double counting = 20966.83487930 -21256.28136774
entropy T*S EENTRO = -0.03463361
eigenvalues EBANDS = -2080.32400722
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.52676569 eV
energy without entropy = -14.49213208 energy(sigma->0) = -14.51522115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.1143465E-01 (-0.4720168E-02)
number of electron 169.9999972 magnetization
augmentation part 51.9634717 magnetization
Broyden mixing:
rms(total) = 0.62053E-01 rms(broyden)= 0.60005E-01
rms(prec ) = 0.71860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
2.2052 1.7290 0.9215 0.5818 0.5818 0.3702 0.3702 0.2425 0.2425 0.2159
0.1598 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10229.97476510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.38145220
PAW double counting = 20983.41419802 -21273.06306273
entropy T*S EENTRO = -0.03721092
eigenvalues EBANDS = -2080.50446831
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.51533104 eV
energy without entropy = -14.47812013 energy(sigma->0) = -14.50292741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.2500023E-02 (-0.1000752E-02)
number of electron 169.9999969 magnetization
augmentation part 51.9699659 magnetization
Broyden mixing:
rms(total) = 0.52095E-01 rms(broyden)= 0.51856E-01
rms(prec ) = 0.62770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6735
2.3793 1.8402 1.0973 0.6556 0.6556 0.3874 0.3512 0.3512 0.2426 0.2426
0.2153 0.1597 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10229.26983590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.34688626
PAW double counting = 20988.55975804 -21278.35131524
entropy T*S EENTRO = -0.03586657
eigenvalues EBANDS = -2081.03598345
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.51783107 eV
energy without entropy = -14.48196450 energy(sigma->0) = -14.50587554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1679429E-03 (-0.9905420E-03)
number of electron 169.9999971 magnetization
augmentation part 51.9756384 magnetization
Broyden mixing:
rms(total) = 0.59662E-01 rms(broyden)= 0.59184E-01
rms(prec ) = 0.84130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6968
2.4049 1.8138 1.3973 0.7639 0.7639 0.4905 0.3846 0.3846 0.3159 0.2422
0.2422 0.2135 0.1596 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5928.57197131
-Hartree energ DENC = -10229.27476556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.33927442
PAW double counting = 21000.34934094 -21290.26694071
entropy T*S EENTRO = -0.03536399
eigenvalues EBANDS = -2080.89806989
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.51799901 eV
energy without entropy = -14.48263502 energy(sigma->0) = -14.50621101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------