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 0.143 0.619 0.349- 6 2.86
2 0.857 0.981 0.970- 7 1.07 9 1.55 5 1.75 10 1.78 13 1.84 4 2.42 5 3.15
3 0.911 0.625 0.752- 19 2.50 4 3.04
4 0.066 0.347 0.895- 5 1.72 7 1.78 10 1.91 2 2.42 3 3.04
5 0.766 0.329 0.947- 10 1.38 4 1.72 7 1.72 2 1.75 9 2.51 2 3.15
6 0.790 0.884 0.455- 17 1.30 16 1.90 14 2.02 18 2.40 1 2.86
7 0.899 0.017 0.914- 2 1.07 10 1.13 5 1.72 4 1.78
8 0.973 0.518 0.586-
9 0.854 0.011 0.054- 2 1.55 13 1.68 5 2.51
10 0.718 0.145 0.890- 7 1.13 5 1.38 2 1.78 4 1.91
11 0.005 0.990 0.194-
12 0.188 0.144 0.632- 21 0.73
13 0.088 0.765 0.028- 9 1.68 2 1.84
14 0.539 0.217 0.432- 16 0.35 6 2.02
15 0.435 0.467 0.505- 18 1.61 16 1.70
16 0.549 0.204 0.450- 14 0.35 17 1.55 15 1.70 6 1.90
17 0.548 0.910 0.487- 6 1.30 16 1.55
18 0.192 0.698 0.518- 15 1.61 6 2.40
19 0.400 0.513 0.710- 3 2.50
20 0.489 0.001 0.720-
21 0.194 0.297 0.630- 12 0.73
22 0.137 0.957 0.806-
-----------------------------------------------------------------------------
| |
| 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)
0.143141610 0.619484550 0.348587750
0.857145570 0.981469470 0.970057140
0.910656610 0.625442300 0.751723490
0.066051270 0.346787170 0.895282750
0.766335640 0.328882280 0.947486890
0.789747560 0.883714740 0.454647100
0.898790390 0.016831100 0.913654780
0.973038650 0.517772580 0.586452020
0.854278900 0.011257340 0.054166290
0.718068850 0.145305030 0.890461890
0.004997230 0.990323480 0.194486490
0.187837700 0.144003650 0.632319340
0.088286910 0.765314920 0.028443360
0.539476800 0.217166060 0.431518990
0.435454870 0.467002180 0.505333620
0.548852960 0.204086360 0.449984090
0.547569080 0.910497100 0.486926560
0.191692340 0.697979970 0.517864790
0.399954720 0.512629270 0.710386050
0.488767270 0.001314050 0.720066030
0.193820770 0.296693730 0.630025510
0.137386030 0.956867510 0.806498480
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)
0.14314161 0.61948455 0.34858775
0.85714557 0.98146947 0.97005714
0.91065661 0.62544230 0.75172349
0.06605127 0.34678717 0.89528275
0.76633564 0.32888228 0.94748689
0.78974756 0.88371474 0.45464710
0.89879039 0.01683110 0.91365478
0.97303865 0.51777258 0.58645202
0.85427890 0.01125734 0.05416629
0.71806885 0.14530503 0.89046189
0.00499723 0.99032348 0.19448649
0.18783770 0.14400365 0.63231934
0.08828691 0.76531492 0.02844336
0.53947680 0.21716606 0.43151899
0.43545487 0.46700218 0.50533362
0.54885296 0.20408636 0.44998409
0.54756908 0.91049710 0.48692656
0.19169234 0.69797997 0.51786479
0.39995472 0.51262927 0.71038605
0.48876727 0.00131405 0.72006603
0.19382077 0.29669373 0.63002551
0.13738603 0.95686751 0.80649848
position of ions in cartesian coordinates (Angst):
0.67810045 2.93466557 6.40451907
4.06052999 4.64948588 17.82262702
4.31402624 2.96288904 13.81123527
0.31290270 1.64282446 16.44881510
3.63033884 1.55800416 17.40794923
3.74124742 4.18639533 8.35312205
4.25781275 0.07973347 16.78636000
4.60954681 2.45282851 10.77474221
4.04694980 0.05332906 0.99518425
3.40168602 0.68834916 16.36024259
0.02367323 4.69142971 3.57325360
0.88983790 0.68218417 11.61745148
0.41823893 3.62550341 0.52258303
2.55564726 1.02877426 7.92819484
2.06286729 2.21231542 9.28437332
2.60006466 0.96681219 8.26744969
2.59398258 4.31327060 8.94618482
0.90809837 3.30651957 9.51460550
1.89469350 2.42846326 13.05175240
2.31542253 0.00622501 13.22960035
0.91818132 1.40551831 11.57530749
0.65083472 4.53293975 14.81760301
--------------------------------------------------------------------------------------------------------
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 1358
Maximum index for augmentation-charges 937 (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 : 1236
total energy-change (2. order) : 0.3022291E+04 (-0.7359930E+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 = -1173.12939460
-Hartree energ DENC = -13981.84279241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.23656912
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01084769
eigenvalues EBANDS = -100.21811779
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3022.29051390 eV
energy without entropy = 3022.30136159 energy(sigma->0) = 3022.29412980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2011845E+04 (-0.1934455E+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 = -1173.12939460
-Hartree energ DENC = -13981.84279241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.23656912
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00314516
eigenvalues EBANDS = -2112.07063522
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1010.44569901 eV
energy without entropy = 1010.44884417 energy(sigma->0) = 1010.44674740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.4397592E+03 (-0.4227006E+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 = -1173.12939460
-Hartree energ DENC = -13981.84279241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.23656912
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01333284
eigenvalues EBANDS = -2551.84630727
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 570.68650495 eV
energy without entropy = 570.67317212 energy(sigma->0) = 570.68206068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.3884455E+02 (-0.3722630E+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 = -1173.12939460
-Hartree energ DENC = -13981.84279241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.23656912
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.04450731
eigenvalues EBANDS = -2590.63301525
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 531.84195684 eV
energy without entropy = 531.88646414 energy(sigma->0) = 531.85679261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.1700296E+01 (-0.1678352E+01)
number of electron 170.0000002 magnetization
augmentation part 55.6127839 magnetization
Broyden mixing:
rms(total) = 0.97144E+01 rms(broyden)= 0.97049E+01
rms(prec ) = 0.10031E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -13981.84279241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.23656912
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.04430110
eigenvalues EBANDS = -2592.33351736
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 530.14166093 eV
energy without entropy = 530.18596203 energy(sigma->0) = 530.15642796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.1989962E+02 (-0.2137911E+02)
number of electron 170.0000021 magnetization
augmentation part 50.6000826 magnetization
Broyden mixing:
rms(total) = 0.74105E+01 rms(broyden)= 0.74065E+01
rms(prec ) = 0.84013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14194.78041173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.29292942
PAW double counting = 25311.88101832 -25595.58345541
entropy T*S EENTRO = 0.01178761
eigenvalues EBANDS = -2341.49168658
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 550.04128412 eV
energy without entropy = 550.02949650 energy(sigma->0) = 550.03735491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) :-0.1812470E+02 (-0.2452774E+02)
number of electron 169.9999991 magnetization
augmentation part 51.8503762 magnetization
Broyden mixing:
rms(total) = 0.55287E+01 rms(broyden)= 0.55230E+01
rms(prec ) = 0.72417E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
1.5886 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14182.70906202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.66619110
PAW double counting = 32682.88258310 -33001.80221876
entropy T*S EENTRO = 0.01016361
eigenvalues EBANDS = -2329.84217812
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 531.91658140 eV
energy without entropy = 531.90641779 energy(sigma->0) = 531.91319353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.5586979E+01 (-0.3089937E+02)
number of electron 169.9999967 magnetization
augmentation part 53.9641745 magnetization
Broyden mixing:
rms(total) = 0.44633E+01 rms(broyden)= 0.44595E+01
rms(prec ) = 0.68302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8246
1.7655 0.3542 0.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14141.55106106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.77751820
PAW double counting = 42892.07350017 -43246.31943993
entropy T*S EENTRO = -0.00618833
eigenvalues EBANDS = -2338.35582957
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 526.32960197 eV
energy without entropy = 526.33579030 energy(sigma->0) = 526.33166475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.4694271E+02 (-0.1138917E+02)
number of electron 169.9999995 magnetization
augmentation part 53.2154293 magnetization
Broyden mixing:
rms(total) = 0.30584E+01 rms(broyden)= 0.30516E+01
rms(prec ) = 0.37495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7600
1.9406 0.4264 0.4264 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14126.38572936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.92192048
PAW double counting = 47047.99907175 -47408.50209426
entropy T*S EENTRO = -0.00102181
eigenvalues EBANDS = -2302.47093889
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 573.27231039 eV
energy without entropy = 573.27333220 energy(sigma->0) = 573.27265100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1435066E+02 (-0.3144731E+01)
number of electron 170.0000008 magnetization
augmentation part 52.9599168 magnetization
Broyden mixing:
rms(total) = 0.16888E+01 rms(broyden)= 0.16815E+01
rms(prec ) = 0.21167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.0525 0.5463 0.5463 0.2890 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14111.37716622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.41330076
PAW double counting = 50100.45954142 -50464.84793162
entropy T*S EENTRO = -0.00596837
eigenvalues EBANDS = -2300.72991179
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 587.62296667 eV
energy without entropy = 587.62893503 energy(sigma->0) = 587.62495612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4199935E+01 (-0.1432808E+01)
number of electron 169.9999999 magnetization
augmentation part 51.9890577 magnetization
Broyden mixing:
rms(total) = 0.12373E+01 rms(broyden)= 0.12339E+01
rms(prec ) = 0.15164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
2.0839 0.4885 0.4885 0.4030 0.3503 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14097.39969768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.41229387
PAW double counting = 51764.09365662 -52128.56579003
entropy T*S EENTRO = -0.05434789
eigenvalues EBANDS = -2311.37431579
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 591.82290158 eV
energy without entropy = 591.87724947 energy(sigma->0) = 591.84101754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.1578597E+01 (-0.1148048E+01)
number of electron 170.0000007 magnetization
augmentation part 51.9682072 magnetization
Broyden mixing:
rms(total) = 0.13433E+01 rms(broyden)= 0.13411E+01
rms(prec ) = 0.17656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6723
2.1542 0.7179 0.5655 0.5655 0.3214 0.2482 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14100.79912526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.12355089
PAW double counting = 52263.46520623 -52628.72224372
entropy T*S EENTRO = 0.03114726
eigenvalues EBANDS = -2308.56533321
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 590.24430468 eV
energy without entropy = 590.21315742 energy(sigma->0) = 590.23392226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1857730E+01 (-0.1741938E+00)
number of electron 170.0000004 magnetization
augmentation part 52.0321282 magnetization
Broyden mixing:
rms(total) = 0.99324E+00 rms(broyden)= 0.99208E+00
rms(prec ) = 0.12734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
2.2480 0.8067 0.6293 0.6293 0.4033 0.2648 0.2648 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14078.82630375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.55526253
PAW double counting = 53084.04674174 -53450.66087294
entropy T*S EENTRO = 0.00684125
eigenvalues EBANDS = -2326.73073648
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.10203484 eV
energy without entropy = 592.09519358 energy(sigma->0) = 592.09975442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1489681E+00 (-0.2246985E+00)
number of electron 170.0000014 magnetization
augmentation part 51.9093012 magnetization
Broyden mixing:
rms(total) = 0.10355E+01 rms(broyden)= 0.10323E+01
rms(prec ) = 0.12053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7236
2.3808 1.0646 1.0646 0.5451 0.5451 0.3304 0.2558 0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14061.74314065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.17236182
PAW double counting = 53703.20338551 -54070.66650272
entropy T*S EENTRO = -0.08530900
eigenvalues EBANDS = -2342.34089451
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.25100295 eV
energy without entropy = 592.33631195 energy(sigma->0) = 592.27943928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2456345E+00 (-0.3286338E+00)
number of electron 169.9999985 magnetization
augmentation part 52.2896954 magnetization
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.12701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7462
2.7845 1.2012 1.2012 0.5559 0.5559 0.2993 0.2993 0.2410 0.1619 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14051.36323712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.60471270
PAW double counting = 54322.80864077 -54691.72640365
entropy T*S EENTRO = 0.07092190
eigenvalues EBANDS = -2351.10036868
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.00536841 eV
energy without entropy = 591.93444651 energy(sigma->0) = 591.98172778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.2062836E+00 (-0.1735785E+00)
number of electron 170.0000034 magnetization
augmentation part 51.8551922 magnetization
Broyden mixing:
rms(total) = 0.22627E+01 rms(broyden)= 0.22574E+01
rms(prec ) = 0.31422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.8128 1.2082 1.1872 0.5568 0.5568 0.3391 0.3391 0.2491 0.1742 0.1601
0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14037.05815519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.61328750
PAW double counting = 54983.74425849 -55352.98604548
entropy T*S EENTRO = -0.00299144
eigenvalues EBANDS = -2365.22237154
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 591.79908485 eV
energy without entropy = 591.80207628 energy(sigma->0) = 591.80008199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.1172981E+01 (-0.6122438E+00)
number of electron 170.0000000 magnetization
augmentation part 51.9549704 magnetization
Broyden mixing:
rms(total) = 0.30635E+00 rms(broyden)= 0.29105E+00
rms(prec ) = 0.35975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.8101 1.4299 1.0494 0.5524 0.5524 0.5247 0.4762 0.3414 0.2529 0.1639
0.1639 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14042.04714824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.67752293
PAW double counting = 54999.63105770 -55368.97785792
entropy T*S EENTRO = -0.05887856
eigenvalues EBANDS = -2358.96373235
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.97206605 eV
energy without entropy = 593.03094462 energy(sigma->0) = 592.99169224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1816368E+00 (-0.4228686E-01)
number of electron 169.9999999 magnetization
augmentation part 51.9989102 magnetization
Broyden mixing:
rms(total) = 0.59932E+00 rms(broyden)= 0.59548E+00
rms(prec ) = 0.78394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
2.8567 1.6916 0.9309 0.7574 0.5873 0.5873 0.3936 0.3936 0.3185 0.2548
0.1625 0.1625 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14041.17720943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.55440747
PAW double counting = 54900.62120811 -55269.81258831
entropy T*S EENTRO = 0.00574416
eigenvalues EBANDS = -2360.11223521
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.79042928 eV
energy without entropy = 592.78468512 energy(sigma->0) = 592.78851456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) : 0.8647175E-01 (-0.9472681E-02)
number of electron 170.0000002 magnetization
augmentation part 51.9420324 magnetization
Broyden mixing:
rms(total) = 0.12733E+00 rms(broyden)= 0.12520E+00
rms(prec ) = 0.15226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
2.8007 1.7772 0.9498 0.7132 0.7132 0.5938 0.5938 0.3474 0.3474 0.3351
0.2539 0.1624 0.1624 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14039.25393326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.55146141
PAW double counting = 54849.86127184 -55218.86384095
entropy T*S EENTRO = -0.05521321
eigenvalues EBANDS = -2362.07394729
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.87690103 eV
energy without entropy = 592.93211424 energy(sigma->0) = 592.89530543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.7834226E-02 (-0.1609481E-02)
number of electron 170.0000002 magnetization
augmentation part 51.9402117 magnetization
Broyden mixing:
rms(total) = 0.13631E+00 rms(broyden)= 0.13618E+00
rms(prec ) = 0.17306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7545
2.8553 2.0094 1.2126 0.9783 0.9783 0.5711 0.5711 0.3925 0.3925 0.3276
0.3276 0.2540 0.1624 0.1624 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14038.35447976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.53563829
PAW double counting = 54772.24058126 -55141.10233617
entropy T*S EENTRO = -0.04986709
eigenvalues EBANDS = -2363.11157221
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.86906680 eV
energy without entropy = 592.91893390 energy(sigma->0) = 592.88568917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.8673484E-02 (-0.9089621E-02)
number of electron 170.0000007 magnetization
augmentation part 51.8749532 magnetization
Broyden mixing:
rms(total) = 0.25915E+00 rms(broyden)= 0.25805E+00
rms(prec ) = 0.34079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7400
2.8256 2.0077 1.2699 1.0017 1.0017 0.5765 0.5765 0.4441 0.4441 0.3711
0.3448 0.2727 0.2567 0.1624 0.1624 0.1224
Free energy of the ion-electron system (eV)
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alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1173.12939460
-Hartree energ DENC = -14036.31605354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.54308364
PAW double counting = 54742.45545363 -55111.23269443
entropy T*S EENTRO = -0.08149586
eigenvalues EBANDS = -2365.21900262
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = 592.86039332 eV
energy without entropy = 592.94188918 energy(sigma->0) = 592.88755861
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