vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.13 22:53:21
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 0.169 0.203 0.539- 20 1.65
2 0.776 0.941 0.982- 16 1.69 14 1.92 4 2.64
3 0.196 0.351 0.107- 17 1.87 5 1.93 9 2.15 7 2.15 10 2.25 8 2.32 5 3.09
4 0.423 0.791 0.878- 11 2.40 16 2.56 2 2.64 6 3.01 6 3.22
5 0.826 0.493 0.132- 7 1.47 17 1.73 3 1.93 13 2.39 3 3.09
6 0.120 0.320 0.800- 18 1.32 11 1.40 21 1.85 4 3.01 4 3.22
7 0.868 0.266 0.185- 13 1.12 5 1.47 3 2.15
8 0.394 0.796 0.096- 10 0.49 17 1.59 16 1.64 14 1.66 3 2.32
9 0.251 0.225 0.219- 3 2.15
10 0.299 0.809 0.087- 8 0.49 17 1.18 16 1.59 3 2.25
11 0.354 0.146 0.786- 6 1.40 18 1.42 4 2.40
12 0.960 0.685 0.388- 15 1.35
13 0.728 0.100 0.210- 7 1.12 5 2.39
14 0.520 0.660 0.020- 16 1.27 8 1.66 2 1.92
15 0.843 0.706 0.455- 12 1.35
16 0.442 0.916 0.013- 14 1.27 10 1.59 8 1.64 2 1.69 4 2.56
17 0.068 0.721 0.094- 10 1.18 8 1.59 5 1.73 3 1.87
18 0.138 0.206 0.734- 6 1.32 11 1.42
19 0.544 0.484 0.316-
20 0.057 0.001 0.606- 1 1.65
21 0.994 0.002 0.848- 6 1.85
22 0.599 0.383 0.642-
-----------------------------------------------------------------------------
| |
| 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)
0.169257880 0.203061300 0.538555220
0.775679050 0.940701900 0.981938650
0.196330630 0.351166850 0.107448900
0.422732920 0.790827810 0.877536490
0.826333920 0.493126590 0.132097730
0.119810860 0.319724800 0.800025960
0.867682440 0.266456370 0.185479820
0.394367780 0.796327610 0.096342420
0.251252430 0.225432190 0.218871910
0.299393380 0.808639380 0.086941530
0.353591050 0.146177790 0.786331630
0.959835470 0.684615960 0.387983120
0.727610360 0.100275830 0.210042760
0.520318730 0.660205120 0.019506610
0.843253290 0.706390040 0.454513780
0.441760920 0.915628330 0.013288790
0.068359190 0.721492550 0.093679230
0.138168660 0.205508990 0.734464530
0.544297350 0.483947700 0.315577070
0.057185280 0.001429810 0.605947850
0.993704680 0.001937560 0.848310280
0.598981830 0.382696380 0.641677600
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)
0.16925788 0.20306130 0.53855522
0.77567905 0.94070190 0.98193865
0.19633063 0.35116685 0.10744890
0.42273292 0.79082781 0.87753649
0.82633392 0.49312659 0.13209773
0.11981086 0.31972480 0.80002596
0.86768244 0.26645637 0.18547982
0.39436778 0.79632761 0.09634242
0.25125243 0.22543219 0.21887191
0.29939338 0.80863938 0.08694153
0.35359105 0.14617779 0.78633163
0.95983547 0.68461596 0.38798312
0.72761036 0.10027583 0.21004276
0.52031873 0.66020512 0.01950661
0.84325329 0.70639004 0.45451378
0.44176092 0.91562833 0.01328879
0.06835919 0.72149255 0.09367923
0.13816866 0.20550899 0.73446453
0.54429735 0.48394770 0.31557707
0.05718528 0.00142981 0.60594785
0.99370468 0.00193756 0.84831028
0.59898183 0.38269638 0.64167760
position of ions in cartesian coordinates (Angst):
0.80182028 0.96195620 9.89474580
3.67460109 4.45635889 18.04092315
0.93007120 1.66357218 1.97413285
2.00259998 3.74636486 16.12276732
3.91456689 2.33607380 2.42699989
0.56757639 1.51462270 14.69868496
4.11044599 1.26227577 3.40777622
1.86822665 3.77241890 1.77007616
1.19025060 1.06793315 4.02128107
1.41830728 3.83074308 1.59735586
1.67505627 0.69248366 14.44708232
4.54699978 3.24321065 7.12832075
3.44688673 0.47503368 3.85906522
2.46489031 3.12756991 0.35839026
3.99471851 3.34636034 8.35067260
2.09274075 4.33757862 0.24415175
0.32383594 3.41790501 1.72114601
0.65454225 0.97355157 13.49414054
2.57848351 2.29259092 5.79802177
0.27090211 0.00677340 11.13293442
4.70744737 0.00917874 15.58580118
2.83753865 1.81293608 11.78938854
--------------------------------------------------------------------------------------------------------
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 53164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3220. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 933 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) : 0.2643958E+04 (-0.7204085E+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 = 2462.60666769
-Hartree energ DENC = -18210.63531891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.23707623
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03062073
eigenvalues EBANDS = 118.52503606
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2643.95793764 eV
energy without entropy = 2643.98855837 energy(sigma->0) = 2643.96814455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2018024E+04 (-0.1947700E+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 = 2462.60666769
-Hartree energ DENC = -18210.63531891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.23707623
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01779936
eigenvalues EBANDS = -1899.51184765
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 625.93387530 eV
energy without entropy = 625.95167466 energy(sigma->0) = 625.93980842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.4332559E+03 (-0.4152199E+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 = 2462.60666769
-Hartree energ DENC = -18210.63531891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.23707623
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00981322
eigenvalues EBANDS = -2332.77570322
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 192.67800587 eV
energy without entropy = 192.68781909 energy(sigma->0) = 192.68127694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3894274E+02 (-0.3697282E+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 = 2462.60666769
-Hartree energ DENC = -18210.63531891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.23707623
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02889477
eigenvalues EBANDS = -2371.69935676
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.73527078 eV
energy without entropy = 153.76416555 energy(sigma->0) = 153.74490237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.1540872E+01 (-0.1525564E+01)
number of electron 170.0000156 magnetization
augmentation part 55.7870924 magnetization
Broyden mixing:
rms(total) = 0.47683E+01 rms(broyden)= 0.47586E+01
rms(prec ) = 0.53097E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18210.63531891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.23707623
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03375960
eigenvalues EBANDS = -2373.23536361
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.19439909 eV
energy without entropy = 152.22815870 energy(sigma->0) = 152.20565230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7353447E+01 (-0.2237223E+02)
number of electron 169.9999997 magnetization
augmentation part 50.6894797 magnetization
Broyden mixing:
rms(total) = 0.45990E+01 rms(broyden)= 0.45941E+01
rms(prec ) = 0.65178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18323.48028518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.81718777
PAW double counting = 19001.56394632 -19269.37253957
entropy T*S EENTRO = -0.01205454
eigenvalues EBANDS = -2264.12246781
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.84095178 eV
energy without entropy = 144.85300632 energy(sigma->0) = 144.84496996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.2571399E+02 (-0.1077380E+02)
number of electron 170.0000108 magnetization
augmentation part 53.1287462 magnetization
Broyden mixing:
rms(total) = 0.30569E+01 rms(broyden)= 0.30499E+01
rms(prec ) = 0.44140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5669
0.8403 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18366.26076953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.12275739
PAW double counting = 20594.91695255 -20878.85656230
entropy T*S EENTRO = 0.02394606
eigenvalues EBANDS = -2174.83855107
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 170.55493790 eV
energy without entropy = 170.53099183 energy(sigma->0) = 170.54695588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.1480395E+02 (-0.7506057E+01)
number of electron 170.0000080 magnetization
augmentation part 52.7522135 magnetization
Broyden mixing:
rms(total) = 0.21939E+01 rms(broyden)= 0.21870E+01
rms(prec ) = 0.27285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
1.2755 0.3668 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18318.15720204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.56891441
PAW double counting = 22347.18798804 -22640.96588212
entropy T*S EENTRO = 0.03154665
eigenvalues EBANDS = -2197.75364150
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 185.35888823 eV
energy without entropy = 185.32734158 energy(sigma->0) = 185.34837268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.3342871E+01 (-0.4399155E+01)
number of electron 170.0000111 magnetization
augmentation part 52.6590145 magnetization
Broyden mixing:
rms(total) = 0.31421E+01 rms(broyden)= 0.31356E+01
rms(prec ) = 0.37329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6549
1.6436 0.5339 0.2210 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18267.11461944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.29795070
PAW double counting = 24334.65696510 -24639.48284766
entropy T*S EENTRO = 0.04430132
eigenvalues EBANDS = -2240.83289718
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 182.01601762 eV
energy without entropy = 181.97171631 energy(sigma->0) = 182.00125052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.3037258E+01 (-0.5966275E+01)
number of electron 170.0000117 magnetization
augmentation part 53.1469222 magnetization
Broyden mixing:
rms(total) = 0.21785E+01 rms(broyden)= 0.21738E+01
rms(prec ) = 0.27864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
1.7755 0.5323 0.2904 0.1913 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18276.52123892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.96634114
PAW double counting = 25862.40238002 -26175.83009589
entropy T*S EENTRO = 0.03622786
eigenvalues EBANDS = -2220.44750321
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 185.05327579 eV
energy without entropy = 185.01704793 energy(sigma->0) = 185.04119984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.4863449E+01 (-0.6889762E+00)
number of electron 170.0000105 magnetization
augmentation part 52.7712384 magnetization
Broyden mixing:
rms(total) = 0.11888E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.16708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5702
1.8833 0.5378 0.3052 0.3052 0.1948 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18269.77126587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.34705002
PAW double counting = 26441.93815546 -26758.34814563
entropy T*S EENTRO = -0.02795637
eigenvalues EBANDS = -2219.66827788
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 189.91672452 eV
energy without entropy = 189.94468089 energy(sigma->0) = 189.92604331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.3444399E+00 (-0.9316698E+00)
number of electron 170.0000092 magnetization
augmentation part 52.8351788 magnetization
Broyden mixing:
rms(total) = 0.12074E+01 rms(broyden)= 0.12020E+01
rms(prec ) = 0.16404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5340
1.9066 0.5688 0.3661 0.3661 0.2057 0.2057 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18295.64163265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.38705691
PAW double counting = 26871.25918518 -27190.04472347
entropy T*S EENTRO = 0.00338482
eigenvalues EBANDS = -2191.14927114
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 190.26116443 eV
energy without entropy = 190.25777961 energy(sigma->0) = 190.26003616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.1015259E+01 (-0.1826511E+00)
number of electron 170.0000088 magnetization
augmentation part 52.6579827 magnetization
Broyden mixing:
rms(total) = 0.93875E+00 rms(broyden)= 0.93813E+00
rms(prec ) = 0.11311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
1.9178 0.7289 0.7289 0.5630 0.3031 0.1976 0.1976 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18280.44974539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.47852988
PAW double counting = 27120.50437718 -27439.97078249
entropy T*S EENTRO = -0.02452792
eigenvalues EBANDS = -2204.70859218
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.27642386 eV
energy without entropy = 191.30095179 energy(sigma->0) = 191.28459984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.2186830E-01 (-0.1402479E+00)
number of electron 170.0000070 magnetization
augmentation part 52.3690003 magnetization
Broyden mixing:
rms(total) = 0.87975E+00 rms(broyden)= 0.87020E+00
rms(prec ) = 0.10573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6120
2.0332 0.9489 0.7020 0.7020 0.2960 0.2960 0.1884 0.1884 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18276.07037559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.25533140
PAW double counting = 27353.72841288 -27674.14651499
entropy T*S EENTRO = 0.04388645
eigenvalues EBANDS = -2207.95961278
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.29829216 eV
energy without entropy = 191.25440572 energy(sigma->0) = 191.28366335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.3033403E+00 (-0.5656911E-01)
number of electron 170.0000091 magnetization
augmentation part 52.5745253 magnetization
Broyden mixing:
rms(total) = 0.54394E+00 rms(broyden)= 0.54084E+00
rms(prec ) = 0.65550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6609
2.2293 1.4770 0.6359 0.5802 0.5802 0.2858 0.2858 0.1897 0.1897 0.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18266.40529984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.01462573
PAW double counting = 27613.06532721 -27934.80682743
entropy T*S EENTRO = -0.02491062
eigenvalues EBANDS = -2215.68844741
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.60163243 eV
energy without entropy = 191.62654304 energy(sigma->0) = 191.60993596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.6007660E-01 (-0.3911385E-01)
number of electron 170.0000092 magnetization
augmentation part 52.5448082 magnetization
Broyden mixing:
rms(total) = 0.36402E+00 rms(broyden)= 0.36076E+00
rms(prec ) = 0.44965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
2.2483 1.4340 0.6034 0.5387 0.5387 0.4052 0.2834 0.2562 0.1909 0.1909
0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18261.47882338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.86014895
PAW double counting = 27789.73571874 -28112.54387576
entropy T*S EENTRO = -0.02287130
eigenvalues EBANDS = -2219.33575301
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.66170903 eV
energy without entropy = 191.68458033 energy(sigma->0) = 191.66933280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1605527E-01 (-0.1899064E-01)
number of electron 170.0000083 magnetization
augmentation part 52.4982876 magnetization
Broyden mixing:
rms(total) = 0.32330E+00 rms(broyden)= 0.32044E+00
rms(prec ) = 0.38661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
2.3958 1.6083 0.7292 0.6677 0.6677 0.5542 0.2988 0.2537 0.2537 0.1907
0.1907 0.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18259.65683023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.88105638
PAW double counting = 27814.76920308 -28137.67457641
entropy T*S EENTRO = -0.01669290
eigenvalues EBANDS = -2221.07156041
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.67776430 eV
energy without entropy = 191.69445720 energy(sigma->0) = 191.68332860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.8279137E-02 (-0.6801907E-02)
number of electron 170.0000086 magnetization
augmentation part 52.4718754 magnetization
Broyden mixing:
rms(total) = 0.17916E+00 rms(broyden)= 0.17845E+00
rms(prec ) = 0.23089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
2.4263 1.6733 0.8428 0.8428 0.5856 0.5411 0.5411 0.1908 0.1908 0.1547
0.2766 0.2716 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18259.55329373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.86464693
PAW double counting = 27855.83357841 -28179.11247655
entropy T*S EENTRO = -0.02476482
eigenvalues EBANDS = -2220.76881158
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.68604344 eV
energy without entropy = 191.71080826 energy(sigma->0) = 191.69429838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.7890266E-02 (-0.6103596E-02)
number of electron 170.0000088 magnetization
augmentation part 52.5224628 magnetization
Broyden mixing:
rms(total) = 0.57119E-01 rms(broyden)= 0.54660E-01
rms(prec ) = 0.71147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
2.4045 1.8652 0.8972 0.8972 0.8879 0.5298 0.5298 0.5182 0.1908 0.1908
0.1546 0.2884 0.2537 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18259.02373921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.87863833
PAW double counting = 27853.98514610 -28177.40232951
entropy T*S EENTRO = -0.02622736
eigenvalues EBANDS = -2221.16471944
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.69393370 eV
energy without entropy = 191.72016106 energy(sigma->0) = 191.70267616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1077264E-01 (-0.4421987E-02)
number of electron 170.0000085 magnetization
augmentation part 52.4706399 magnetization
Broyden mixing:
rms(total) = 0.12298E+00 rms(broyden)= 0.12258E+00
rms(prec ) = 0.16469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7432
2.4928 2.0506 1.1847 1.1847 0.7071 0.7071 0.5356 0.5356 0.4146 0.1908
0.1908 0.1546 0.2795 0.2795 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18259.42258665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.88993529
PAW double counting = 27846.31448123 -28169.81824445
entropy T*S EENTRO = -0.02553114
eigenvalues EBANDS = -2220.70205801
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.68316107 eV
energy without entropy = 191.70869220 energy(sigma->0) = 191.69167145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.6046826E-02 (-0.3746237E-02)
number of electron 170.0000088 magnetization
augmentation part 52.5243877 magnetization
Broyden mixing:
rms(total) = 0.44212E-01 rms(broyden)= 0.42365E-01
rms(prec ) = 0.53636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
2.4486 2.1092 1.3165 0.9235 0.9235 0.6739 0.6287 0.6287 0.5202 0.1908
0.1908 0.1546 0.3598 0.2811 0.2811 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18259.23179436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.87767846
PAW double counting = 27840.70867231 -28164.28940645
entropy T*S EENTRO = -0.02301973
eigenvalues EBANDS = -2220.80008712
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.68920789 eV
energy without entropy = 191.71222762 energy(sigma->0) = 191.69688114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.1485439E-02 (-0.1233528E-03)
number of electron 170.0000088 magnetization
augmentation part 52.5237993 magnetization
Broyden mixing:
rms(total) = 0.34382E-01 rms(broyden)= 0.34296E-01
rms(prec ) = 0.44139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
2.2858 2.2858 1.2314 1.1224 1.1224 0.8312 0.6528 0.6528 0.5184 0.5184
0.3794 0.1908 0.1908 0.1546 0.2806 0.2806 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18259.39003363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.87532479
PAW double counting = 27837.68170852 -28161.28333419
entropy T*S EENTRO = -0.02305879
eigenvalues EBANDS = -2220.62004903
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.68772246 eV
energy without entropy = 191.71078125 energy(sigma->0) = 191.69540872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.5388795E-03 (-0.1111448E-03)
number of electron 170.0000087 magnetization
augmentation part 52.5165611 magnetization
Broyden mixing:
rms(total) = 0.92353E-02 rms(broyden)= 0.89481E-02
rms(prec ) = 0.11829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8251
2.3236 2.3236 1.7088 1.7088 0.9275 0.9275 0.8753 0.6519 0.6519 0.5201
0.5201 0.3763 0.1908 0.1908 0.1546 0.2807 0.2807 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2462.60666769
-Hartree energ DENC = -18259.46249697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.87546670
PAW double counting = 27834.47031326 -28158.06612114
entropy T*S EENTRO = -0.02283242
eigenvalues EBANDS = -2220.55323288
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.68826134 eV
energy without entropy = 191.71109376 energy(sigma->0) = 191.69587214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------