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 23:35:01
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 0.072 0.259 0.655- 9 1.74 3 1.82 11 2.23
2 0.793 0.273 0.188- 14 1.82 12 2.55 5 3.08
3 0.841 0.540 0.687- 11 0.43 19 1.76 1 1.82 9 2.03
4 0.161 0.485 0.948- 21 1.63 13 1.73 5 1.99
5 0.920 0.306 0.024- 13 1.75 4 1.99 2 3.08
6 0.841 0.091 0.411- 10 1.93 7 2.25 15 2.49
7 0.402 0.925 0.392- 6 2.25
8 0.985 0.798 0.282- 15 1.10
9 0.069 0.897 0.673- 1 1.74 3 2.03
10 0.630 0.354 0.470- 6 1.93
11 0.789 0.615 0.686- 3 0.43 19 1.34 1 2.23
12 0.452 0.299 0.296- 20 1.11 2 2.55
13 0.285 0.344 0.029- 4 1.73 5 1.75
14 0.092 0.489 0.217- 2 1.82
15 0.151 0.914 0.311- 8 1.10 6 2.49
16 0.626 0.833 0.027-
17 0.378 0.801 0.810-
18 0.938 0.692 0.551-
19 0.605 0.810 0.662- 11 1.34 3 1.76
20 0.420 0.504 0.325- 12 1.11
21 0.071 0.640 0.873- 4 1.63
22 0.189 0.629 0.160-
-----------------------------------------------------------------------------
| |
| 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)
0.071745860 0.258535410 0.655367040
0.792628670 0.273484760 0.188494280
0.840749760 0.539825320 0.686855900
0.161394790 0.484776250 0.948442730
0.919664360 0.305564970 0.024375640
0.840833250 0.090796140 0.410867510
0.401756090 0.924767430 0.392035190
0.985030250 0.798044440 0.282030210
0.069109810 0.897116580 0.672704180
0.630112700 0.353656800 0.470249250
0.788568060 0.614558550 0.686029760
0.451947750 0.299161130 0.295837530
0.285480760 0.344487870 0.029384680
0.091947930 0.488905130 0.216564310
0.151490070 0.913985980 0.311159240
0.626382500 0.832731420 0.026985200
0.377629720 0.800738060 0.809648760
0.937654220 0.692390740 0.550807810
0.604886330 0.809769400 0.662215740
0.420064800 0.503676880 0.324532660
0.070649340 0.639724290 0.873002070
0.189422480 0.628940320 0.160266440
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)
0.07174586 0.25853541 0.65536704
0.79262867 0.27348476 0.18849428
0.84074976 0.53982532 0.68685590
0.16139479 0.48477625 0.94844273
0.91966436 0.30556497 0.02437564
0.84083325 0.09079614 0.41086751
0.40175609 0.92476743 0.39203519
0.98503025 0.79804444 0.28203021
0.06910981 0.89711658 0.67270418
0.63011270 0.35365680 0.47024925
0.78856806 0.61455855 0.68602976
0.45194775 0.29916113 0.29583753
0.28548076 0.34448787 0.02938468
0.09194793 0.48890513 0.21656431
0.15149007 0.91398598 0.31115924
0.62638250 0.83273142 0.02698520
0.37762972 0.80073806 0.80964876
0.93765422 0.69239074 0.55080781
0.60488633 0.80976940 0.66221574
0.42006480 0.50367688 0.32453266
0.07064934 0.63972429 0.87300207
0.18942248 0.62894032 0.16026644
position of ions in cartesian coordinates (Angst):
0.33987951 1.22475204 12.04090134
3.75489602 1.29557115 3.46316017
3.98285862 2.55729829 12.61943861
0.76457070 2.29651599 17.42551065
4.35669838 1.44754377 0.44784778
3.98325413 0.43012583 7.54877015
1.90322707 4.38087300 7.20276846
4.66635425 3.78055198 5.18167336
0.32739183 4.24988346 12.35943245
2.98501399 1.67536775 8.63977661
3.73565981 2.91132978 12.60426013
2.14099852 1.41720705 5.43535194
1.35239944 1.63193205 0.53987767
0.43558217 2.31607561 3.97888409
0.71764936 4.32979836 5.71685404
2.96734303 3.94487357 0.49579260
1.78893394 3.79331239 14.87548235
4.44192121 3.28004188 10.11985970
2.86550986 3.83609629 12.16673086
1.98996038 2.38605337 5.96256067
0.33468500 3.03054669 16.03945751
0.89734543 2.97946011 2.94453684
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 940 (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 : 1296
total energy-change (2. order) : 0.3334986E+04 (-0.7259806E+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 = -6028.54147574
-Hartree energ DENC = -8891.52622067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.76651816
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01873113
eigenvalues EBANDS = -12.94965197
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3334.98553594 eV
energy without entropy = 3335.00426707 energy(sigma->0) = 3334.99177965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1993356E+04 (-0.1918912E+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 = -6028.54147574
-Hartree energ DENC = -8891.52622067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.76651816
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00046275
eigenvalues EBANDS = -2006.32526408
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1341.62911770 eV
energy without entropy = 1341.62865495 energy(sigma->0) = 1341.62896345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4324486E+03 (-0.4138519E+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 = -6028.54147574
-Hartree energ DENC = -8891.52622067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.76651816
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02133896
eigenvalues EBANDS = -2438.75205997
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.18052011 eV
energy without entropy = 909.20185907 energy(sigma->0) = 909.18763310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3623722E+02 (-0.3525690E+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 = -6028.54147574
-Hartree energ DENC = -8891.52622067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.76651816
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03708227
eigenvalues EBANDS = -2474.97354163
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 872.94329513 eV
energy without entropy = 872.98037741 energy(sigma->0) = 872.95565589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1725362E+01 (-0.1718111E+01)
number of electron 169.9999945 magnetization
augmentation part 55.0575324 magnetization
Broyden mixing:
rms(total) = 0.14562E+03 rms(broyden)= 0.14562E+03
rms(prec ) = 0.14565E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -8891.52622067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.76651816
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.04151200
eigenvalues EBANDS = -2476.69447416
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 871.21793288 eV
energy without entropy = 871.25944488 energy(sigma->0) = 871.23177021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.1627775E+02 (-0.2782314E+02)
number of electron 169.9999827 magnetization
augmentation part 51.0894175 magnetization
Broyden mixing:
rms(total) = 0.56453E+02 rms(broyden)= 0.56452E+02
rms(prec ) = 0.56895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6167
1.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9145.55773976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.54845099
PAW double counting = 1473787.80707458 -1474064.20273476
entropy T*S EENTRO = 0.00514470
eigenvalues EBANDS = -2226.95903168
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 854.94018542 eV
energy without entropy = 854.93504073 energy(sigma->0) = 854.93847053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9989985E+03 (-0.9228214E+03)
number of electron 169.9999981 magnetization
augmentation part 49.2814190 magnetization
Broyden mixing:
rms(total) = 0.52360E+02 rms(broyden)= 0.52359E+02
rms(prec ) = 0.57415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
1.9632 0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9210.05507704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.93814590
PAW double counting = 3746960.57128797 -3747302.65372105
entropy T*S EENTRO = -0.01339288
eigenvalues EBANDS = -3087.14453005
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.05826580 eV
energy without entropy = -144.04487292 energy(sigma->0) = -144.05380151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1024121E+04 (-0.4897555E+03)
number of electron 169.9999978 magnetization
augmentation part 54.9924319 magnetization
Broyden mixing:
rms(total) = 0.15251E+02 rms(broyden)= 0.15250E+02
rms(prec ) = 0.16214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
1.6610 0.4495 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -8892.33230428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.55557828
PAW double counting = 4931209.28239329 -4931565.83828906
entropy T*S EENTRO = -0.00296633
eigenvalues EBANDS = -2351.90098945
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 880.06244380 eV
energy without entropy = 880.06541013 energy(sigma->0) = 880.06343258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4434597E+01 (-0.1256792E+03)
number of electron 169.9999993 magnetization
augmentation part 55.5279285 magnetization
Broyden mixing:
rms(total) = 0.11455E+02 rms(broyden)= 0.11454E+02
rms(prec ) = 0.11744E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
1.6874 0.4849 0.4849 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -8980.85807949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.80745329
PAW double counting = 4242862.03577964 -4243202.95434656
entropy T*S EENTRO = -0.00294503
eigenvalues EBANDS = -2282.82984225
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 884.49704095 eV
energy without entropy = 884.49998598 energy(sigma->0) = 884.49802263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.1193804E+02 (-0.1423184E+02)
number of electron 169.9999930 magnetization
augmentation part 54.7003086 magnetization
Broyden mixing:
rms(total) = 0.63078E+01 rms(broyden)= 0.63071E+01
rms(prec ) = 0.67998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
1.7569 0.5720 0.5720 0.4314 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9023.78280120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.84975710
PAW double counting = 4116155.61794761 -4116492.95940627
entropy T*S EENTRO = 0.01937797
eigenvalues EBANDS = -2235.60881369
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 896.43508287 eV
energy without entropy = 896.41570490 energy(sigma->0) = 896.42862354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.9787381E+01 (-0.2838683E+01)
number of electron 169.9999961 magnetization
augmentation part 54.0938723 magnetization
Broyden mixing:
rms(total) = 0.43841E+01 rms(broyden)= 0.43832E+01
rms(prec ) = 0.49293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6156
1.7713 0.5777 0.5777 0.4361 0.2926 0.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9055.42537968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.97244892
PAW double counting = 4110564.29218238 -4110900.27891352
entropy T*S EENTRO = -0.02044354
eigenvalues EBANDS = -2197.61645178
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 906.22246413 eV
energy without entropy = 906.24290767 energy(sigma->0) = 906.22927864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.6891514E+00 (-0.1551030E+00)
number of electron 169.9999962 magnetization
augmentation part 54.0563607 magnetization
Broyden mixing:
rms(total) = 0.42348E+01 rms(broyden)= 0.42348E+01
rms(prec ) = 0.47553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6447
1.7325 0.7405 0.7405 0.4601 0.4601 0.1898 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9055.40469666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.02584530
PAW double counting = 4118954.00122523 -4119290.07363980
entropy T*S EENTRO = -0.03080772
eigenvalues EBANDS = -2196.90533220
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 906.91161550 eV
energy without entropy = 906.94242322 energy(sigma->0) = 906.92188474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1274764E+02 (-0.2012803E+01)
number of electron 169.9999885 magnetization
augmentation part 53.4619281 magnetization
Broyden mixing:
rms(total) = 0.38532E+01 rms(broyden)= 0.38501E+01
rms(prec ) = 0.47314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
1.7478 0.8097 0.8097 0.4804 0.4804 0.2382 0.1383 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9091.30024457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.55123687
PAW double counting = 4147954.69823120 -4148288.71755686
entropy T*S EENTRO = -0.00231892
eigenvalues EBANDS = -2153.86911717
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.65925189 eV
energy without entropy = 919.66157081 energy(sigma->0) = 919.66002486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.6950891E+01 (-0.5643747E+00)
number of electron 169.9999891 magnetization
augmentation part 53.2885425 magnetization
Broyden mixing:
rms(total) = 0.35581E+01 rms(broyden)= 0.35580E+01
rms(prec ) = 0.42170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
1.7879 0.8933 0.8933 0.4858 0.4858 0.3127 0.3127 0.1602 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9103.61297348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.41542290
PAW double counting = 4172396.77455498 -4172730.78285862
entropy T*S EENTRO = -0.02012754
eigenvalues EBANDS = -2135.46289687
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 926.61014272 eV
energy without entropy = 926.63027026 energy(sigma->0) = 926.61685190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.4832311E+01 (-0.2313433E+00)
number of electron 169.9999892 magnetization
augmentation part 53.1020231 magnetization
Broyden mixing:
rms(total) = 0.23135E+01 rms(broyden)= 0.23128E+01
rms(prec ) = 0.29599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
1.8380 0.9850 0.9850 0.5107 0.5107 0.4101 0.4101 0.2824 0.1560 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9108.82930000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.00195052
PAW double counting = 4239482.96867561 -4239816.90712799
entropy T*S EENTRO = -0.01396317
eigenvalues EBANDS = -2126.07680287
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.44245345 eV
energy without entropy = 931.45641662 energy(sigma->0) = 931.44710784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2385899E+01 (-0.8261762E+00)
number of electron 169.9999887 magnetization
augmentation part 52.5808877 magnetization
Broyden mixing:
rms(total) = 0.22111E+01 rms(broyden)= 0.22059E+01
rms(prec ) = 0.25843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5982
1.8662 0.9520 0.9520 0.5908 0.4896 0.4896 0.3857 0.3857 0.1558 0.1558
0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9120.63072850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.86559088
PAW double counting = 4305502.00167044 -4305835.95877238
entropy T*S EENTRO = 0.01195798
eigenvalues EBANDS = -2112.76038713
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.82835264 eV
energy without entropy = 933.81639466 energy(sigma->0) = 933.82436665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.2186621E+00 (-0.2246347E+01)
number of electron 169.9999908 magnetization
augmentation part 52.8371684 magnetization
Broyden mixing:
rms(total) = 0.22602E+01 rms(broyden)= 0.22577E+01
rms(prec ) = 0.24580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5955
1.9415 0.9259 0.9259 0.7766 0.5617 0.5617 0.4054 0.4054 0.1568 0.1568
0.1642 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9123.46528888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.72422499
PAW double counting = 4306267.04437978 -4306601.71194028
entropy T*S EENTRO = -0.01183385
eigenvalues EBANDS = -2108.83154840
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.04701471 eV
energy without entropy = 934.05884856 energy(sigma->0) = 934.05095933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.1617979E+01 (-0.1371809E+00)
number of electron 169.9999914 magnetization
augmentation part 52.4085898 magnetization
Broyden mixing:
rms(total) = 0.19981E+01 rms(broyden)= 0.19974E+01
rms(prec ) = 0.20325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5961
2.0366 0.9382 0.9382 0.8477 0.6040 0.6040 0.3504 0.3504 0.3344 0.2627
0.1575 0.1575 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9134.00564297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.51665098
PAW double counting = 4326163.88574778 -4326498.97802658
entropy T*S EENTRO = -0.02010045
eigenvalues EBANDS = -2097.03265651
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.66499359 eV
energy without entropy = 935.68509404 energy(sigma->0) = 935.67169374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.1631269E+00 (-0.1853463E+00)
number of electron 169.9999902 magnetization
augmentation part 52.4397406 magnetization
Broyden mixing:
rms(total) = 0.12678E+01 rms(broyden)= 0.12664E+01
rms(prec ) = 0.14127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
2.2611 0.9132 0.9132 0.9558 0.6750 0.6750 0.5853 0.3689 0.3689 0.3163
0.1573 0.1573 0.1709 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9134.38757240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.33486404
PAW double counting = 4368537.74875107 -4368873.91091926
entropy T*S EENTRO = -0.02338251
eigenvalues EBANDS = -2095.55889557
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.50186672 eV
energy without entropy = 935.52524923 energy(sigma->0) = 935.50966089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1612318E-01 (-0.1809748E+00)
number of electron 169.9999911 magnetization
augmentation part 52.3647066 magnetization
Broyden mixing:
rms(total) = 0.23076E+01 rms(broyden)= 0.23068E+01
rms(prec ) = 0.25343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6061
2.1875 1.0489 1.0489 0.8136 0.8136 0.6008 0.6008 0.4032 0.4032 0.3561
0.1576 0.1576 0.1757 0.1757 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9134.52996227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.49804179
PAW double counting = 4430396.20079742 -4430733.94104225
entropy T*S EENTRO = 0.00081611
eigenvalues EBANDS = -2094.00968225
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.51798989 eV
energy without entropy = 935.51717379 energy(sigma->0) = 935.51771786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.4617720E+00 (-0.7236920E+00)
number of electron 169.9999893 magnetization
augmentation part 52.4472055 magnetization
Broyden mixing:
rms(total) = 0.22189E+01 rms(broyden)= 0.22178E+01
rms(prec ) = 0.23296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
2.3919 1.0929 1.0929 0.9757 0.9757 0.5983 0.5983 0.5033 0.5033 0.3396
0.2722 0.1575 0.1575 0.1732 0.1732 0.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9135.82847376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.25078211
PAW double counting = 4453188.64536687 -4453527.26433450
entropy T*S EENTRO = -0.05271621
eigenvalues EBANDS = -2091.99342799
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.05621788 eV
energy without entropy = 935.10893409 energy(sigma->0) = 935.07378995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5981838E-03 (-0.8842741E-01)
number of electron 169.9999900 magnetization
augmentation part 52.4530834 magnetization
Broyden mixing:
rms(total) = 0.15453E+01 rms(broyden)= 0.15446E+01
rms(prec ) = 0.17648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
2.7190 0.9562 0.9562 0.9674 0.9674 0.9787 0.6189 0.6189 0.4227 0.4227
0.3456 0.2659 0.1574 0.1574 0.1774 0.1625 0.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9136.63992398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.19018326
PAW double counting = 4511686.21117159 -4512025.58573972
entropy T*S EENTRO = -0.03103734
eigenvalues EBANDS = -2090.38805546
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.05561970 eV
energy without entropy = 935.08665704 energy(sigma->0) = 935.06596548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.4778372E+00 (-0.4164954E-01)
number of electron 169.9999887 magnetization
augmentation part 52.3359750 magnetization
Broyden mixing:
rms(total) = 0.12964E+01 rms(broyden)= 0.12957E+01
rms(prec ) = 0.13871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.7741 0.9526 0.9526 1.0387 0.9731 0.9731 0.6060 0.6060 0.3700 0.3700
0.3304 0.3304 0.1574 0.1574 0.2371 0.1956 0.1628 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9138.46860116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.35274041
PAW double counting = 4547176.62163460 -4547516.12484644
entropy T*S EENTRO = -0.06185508
eigenvalues EBANDS = -2088.08463680
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.53345687 eV
energy without entropy = 935.59531195 energy(sigma->0) = 935.55407523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.2434393E-01 (-0.1597839E-01)
number of electron 169.9999896 magnetization
augmentation part 52.3449024 magnetization
Broyden mixing:
rms(total) = 0.11953E+01 rms(broyden)= 0.11952E+01
rms(prec ) = 0.13273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.6935 1.2575 1.2575 0.9501 0.9501 0.6122 0.6122 0.5751 0.5751 0.4129
0.4129 0.4099 0.3677 0.2565 0.1574 0.1574 0.1851 0.1616 0.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9138.17304093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.31489947
PAW double counting = 4555498.78586498 -4555838.35833584
entropy T*S EENTRO = -0.05260900
eigenvalues EBANDS = -2088.25799922
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.55780080 eV
energy without entropy = 935.61040980 energy(sigma->0) = 935.57533713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1618073E+00 (-0.1768563E-01)
number of electron 169.9999898 magnetization
augmentation part 52.4400991 magnetization
Broyden mixing:
rms(total) = 0.86747E+00 rms(broyden)= 0.86714E+00
rms(prec ) = 0.95996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6442
2.8101 1.3338 1.3338 0.9652 0.9652 0.6626 0.6626 0.6125 0.5326 0.5326
0.4167 0.3607 0.3607 0.3223 0.1574 0.1574 0.2402 0.1870 0.1618 0.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9136.39835270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.23474647
PAW double counting = 4561821.98154891 -4562161.42985787
entropy T*S EENTRO = -0.05514665
eigenvalues EBANDS = -2089.91235139
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.71960812 eV
energy without entropy = 935.77475477 energy(sigma->0) = 935.73799034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) : 0.9976829E-01 (-0.5568808E-02)
number of electron 169.9999898 magnetization
augmentation part 52.3902325 magnetization
Broyden mixing:
rms(total) = 0.75668E+00 rms(broyden)= 0.75655E+00
rms(prec ) = 0.81642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.7470 1.3852 1.3852 0.9733 0.9733 0.7813 0.7813 0.5677 0.5677 0.5349
0.5349 0.3813 0.3813 0.3152 0.3152 0.2520 0.1574 0.1574 0.1858 0.1618
0.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9137.07537063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.30774794
PAW double counting = 4574901.51585925 -4575240.88683820
entropy T*S EENTRO = -0.05728181
eigenvalues EBANDS = -2089.28376150
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.81937641 eV
energy without entropy = 935.87665822 energy(sigma->0) = 935.83847035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3334139E-02 (-0.2084227E-02)
number of electron 169.9999901 magnetization
augmentation part 52.4004920 magnetization
Broyden mixing:
rms(total) = 0.69389E+00 rms(broyden)= 0.69383E+00
rms(prec ) = 0.76954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
2.7796 1.3811 1.3811 1.0649 1.0649 0.9979 0.9979 0.5896 0.5896 0.5306
0.5306 0.4542 0.4542 0.3841 0.3251 0.3251 0.2501 0.1574 0.1574 0.1859
0.1618 0.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6028.54147574
-Hartree energ DENC = -9136.94206277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.31117248
PAW double counting = 4572945.17228717 -4573284.45615802
entropy T*S EENTRO = -0.05167222
eigenvalues EBANDS = -2089.51654572
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.81604227 eV
energy without entropy = 935.86771450 energy(sigma->0) = 935.83326635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------