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 2023.05.23 20:30:31
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 250
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 = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 0.437 0.568 0.328- 8 1.98 11 2.07 7 2.09 12 2.11 20 2.15 2 3.12
2 0.461 0.529 0.479- 10 1.97 9 1.98 12 2.03 7 2.03 1 3.12
3 0.973 0.022 0.414- 7 2.01 12 2.02 8 2.07 9 2.14 10 2.17 11 2.25
4 0.012 0.024 0.998- 16 2.00 13 2.01 17 2.05 18 2.15 14 2.18 15 2.25
5 0.530 0.537 0.934- 14 1.97 18 1.98 13 2.03 16 2.05 6 3.11
6 0.549 0.567 0.085- 17 1.96 19 2.04 15 2.05 16 2.10 13 2.11 5 3.11
7 0.651 0.747 0.406- 3 2.01 2 2.03 1 2.09
8 0.136 0.857 0.329- 1 1.98 3 2.07
9 0.170 0.821 0.495- 2 1.98 3 2.14
10 0.751 0.237 0.492- 2 1.97 3 2.17
11 0.743 0.259 0.335- 21 1.00 1 2.07 3 2.25
12 0.247 0.345 0.405- 3 2.02 2 2.03 1 2.11
13 0.737 0.344 0.008- 4 2.01 5 2.03 6 2.11
14 0.237 0.247 0.922- 5 1.97 4 2.18
15 0.240 0.266 0.076- 22 1.08 6 2.05 4 2.25
16 0.331 0.752 0.007- 4 2.00 5 2.05 6 2.10
17 0.849 0.852 0.081- 6 1.96 4 2.05
18 0.820 0.828 0.916- 5 1.98 4 2.15
19 0.635 0.421 0.176- 20 1.39 6 2.04
20 0.482 0.391 0.233- 19 1.39 1 2.15
21 0.760 0.212 0.289- 11 1.00
22 0.214 0.194 0.125- 15 1.08
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.3608395321
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.6584742900)
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 : 463.6118
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 20.658474290 0.000000000 0.000000000 0.048406285
length of vectors
4.737270000 4.737270000 20.658474290 0.211092042 0.211092042 0.048406285
position of ions in fractional coordinates (direct lattice)
0.436934670 0.568411590 0.328101310
0.460707330 0.528655780 0.478805760
0.972809660 0.022139620 0.414127560
0.011624570 0.024476540 0.998236430
0.530020540 0.536752840 0.934232890
0.548605650 0.567110100 0.084732530
0.651175160 0.746945530 0.406220760
0.135767750 0.857374710 0.329065490
0.170213760 0.820506800 0.495323650
0.751257710 0.237151120 0.491678760
0.743447880 0.258735370 0.335385250
0.247318880 0.345127710 0.404963090
0.736768390 0.343880920 0.007843160
0.236758440 0.246719040 0.921580150
0.239632210 0.265519370 0.076138360
0.331000140 0.751812860 0.007008270
0.848677500 0.851880560 0.081360650
0.819793490 0.828015470 0.915655860
0.634963480 0.421346900 0.175638820
0.482394150 0.391118680 0.232871240
0.760146450 0.212415330 0.288516750
0.213815920 0.193720640 0.125148520
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 0.048406285 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.048406285
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 = 62208
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 6191
dimension x,y,z NGX = 24 NGY = 24 NGZ = 108
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 216
support grid NGXF= 48 NGYF= 48 NGZF= 216
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 17.38 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 33.69*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; 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. = 21.07 142.21
Fermi-wavevector in a.u.,A,eV,Ry = 1.171763 2.214310 18.681174 1.373028
Thomas-Fermi vector in A = 2.308201
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 : 463.61
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 20.658474290 0.000000000 0.000000000 0.048406285
length of vectors
4.737270000 4.737270000 20.658474290 0.211092042 0.211092042 0.048406285
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)
0.43693467 0.56841159 0.32810131
0.46070733 0.52865578 0.47880576
0.97280966 0.02213962 0.41412756
0.01162457 0.02447654 0.99823643
0.53002054 0.53675284 0.93423289
0.54860565 0.56711010 0.08473253
0.65117516 0.74694553 0.40622076
0.13576775 0.85737471 0.32906549
0.17021376 0.82050680 0.49532365
0.75125771 0.23715112 0.49167876
0.74344788 0.25873537 0.33538525
0.24731888 0.34512771 0.40496309
0.73676839 0.34388092 0.00784316
0.23675844 0.24671904 0.92158015
0.23963221 0.26551937 0.07613836
0.33100014 0.75181286 0.00700827
0.84867750 0.85188056 0.08136065
0.81979349 0.82801547 0.91565586
0.63496348 0.42134690 0.17563882
0.48239415 0.39111868 0.23287124
0.76014645 0.21241533 0.28851675
0.21381592 0.19372064 0.12514852
position of ions in cartesian coordinates (Angst):
2.06987750 2.69271917 6.77807248
2.18249501 2.50438517 9.89139648
4.60846202 0.10488136 8.55524355
0.05506873 0.11595198 20.62204162
2.51085040 2.54274313 19.29982614
2.59889309 2.68655366 1.75044479
3.08479255 3.53848265 8.39190113
0.64316849 4.06161549 6.79799096
0.80634854 3.88696225 10.23263089
3.55891061 1.12344889 10.15733302
3.52191334 1.22569931 6.92854756
1.17161631 1.63496315 8.36591958
3.49027079 1.62905677 0.16202772
1.12158866 1.16877471 19.03843983
1.13520248 1.25783695 1.57290235
1.56803703 3.56154051 0.14478017
4.02041446 4.03558822 1.68078690
3.88358311 3.92253285 18.91605304
3.00799344 1.99603403 3.62843005
2.28523133 1.85283479 4.81076452
3.60101897 1.00626877 5.96031586
1.01290374 0.91770698 2.58537748
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8435
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 8422
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 8422
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 8391
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 8391
maximum and minimum number of plane-waves per node : 8435 8391
maximum number of plane-waves: 8435
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 33
IXMIN= -8 IYMIN= -8 IZMIN= -33
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 140 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 96322. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3427. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 35357. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 67
(NGX = 48 NGY = 48 NGZ =216)
gives a total of 15075 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 1443
Maximum index for augmentation-charges 2912 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.229
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 7
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.2504890E+04 (-0.6586814E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24313.62752597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.11809382
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00361091
eigenvalues EBANDS = 452.56008395
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2504.88980038 eV
energy without entropy = 2504.89341129 energy(sigma->0) = 2504.89100402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1172
total energy-change (2. order) :-0.2133299E+04 (-0.2061787E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24313.62752597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.11809382
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01119824
eigenvalues EBANDS = -1680.73095801
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.59117109 eV
energy without entropy = 371.60236933 energy(sigma->0) = 371.59490384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4719678E+03 (-0.4593771E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24313.62752597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.11809382
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00626559
eigenvalues EBANDS = -2152.71619377
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37660085 eV
energy without entropy = -100.38286644 energy(sigma->0) = -100.37868938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.4268056E+02 (-0.4192553E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24313.62752597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.11809382
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02722500
eigenvalues EBANDS = -2195.41771236
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.05716003 eV
energy without entropy = -143.08438502 energy(sigma->0) = -143.06623503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1730491E+01 (-0.1720405E+01)
number of electron 169.9999922 magnetization
augmentation part 56.9508675 magnetization
Broyden mixing:
rms(total) = 0.28708E+01 rms(broyden)= 0.28663E+01
rms(prec ) = 0.31198E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24313.62752597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.11809382
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02611822
eigenvalues EBANDS = -2197.14709610
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.78765055 eV
energy without entropy = -144.81376877 energy(sigma->0) = -144.79635662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2286029E+02 (-0.8677527E+01)
number of electron 169.9999934 magnetization
augmentation part 54.0010307 magnetization
Broyden mixing:
rms(total) = 0.11003E+01 rms(broyden)= 0.10977E+01
rms(prec ) = 0.11327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9138
0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24494.30950266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.98040061
PAW double counting = 16442.02405276 -16674.61538135
entropy T*S EENTRO = 0.02856258
eigenvalues EBANDS = -2023.46365252
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.92736129 eV
energy without entropy = -121.95592388 energy(sigma->0) = -121.93688215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1401055E+00 (-0.1074197E+01)
number of electron 169.9999932 magnetization
augmentation part 54.1012240 magnetization
Broyden mixing:
rms(total) = 0.67396E+00 rms(broyden)= 0.67383E+00
rms(prec ) = 0.69620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
1.1007 1.5585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24495.25879607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.34477088
PAW double counting = 17911.91314883 -18148.74514642
entropy T*S EENTRO = 0.02837538
eigenvalues EBANDS = -2017.77797871
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.06746681 eV
energy without entropy = -122.09584219 energy(sigma->0) = -122.07692527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2229410E+00 (-0.1464835E+00)
number of electron 169.9999932 magnetization
augmentation part 54.1541624 magnetization
Broyden mixing:
rms(total) = 0.20549E+00 rms(broyden)= 0.20534E+00
rms(prec ) = 0.22669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
2.2147 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24493.30135778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.79202360
PAW double counting = 19299.36766573 -19542.28585020
entropy T*S EENTRO = 0.02224048
eigenvalues EBANDS = -2012.86740693
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.84452581 eV
energy without entropy = -121.86676630 energy(sigma->0) = -121.85193931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3537166E-01 (-0.4960134E-01)
number of electron 169.9999932 magnetization
augmentation part 54.1383492 magnetization
Broyden mixing:
rms(total) = 0.10023E+00 rms(broyden)= 0.99866E-01
rms(prec ) = 0.11431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
2.3574 0.9597 0.9597 0.5827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24504.46995215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.20059323
PAW double counting = 19882.00011552 -20126.97613169
entropy T*S EENTRO = 0.02666343
eigenvalues EBANDS = -2000.01860177
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80915415 eV
energy without entropy = -121.83581758 energy(sigma->0) = -121.81804196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1535543E-01 (-0.1384413E-01)
number of electron 169.9999932 magnetization
augmentation part 54.0981641 magnetization
Broyden mixing:
rms(total) = 0.35608E-01 rms(broyden)= 0.35416E-01
rms(prec ) = 0.43493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
2.3776 1.1620 0.9635 0.9635 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24511.03651182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.40115838
PAW double counting = 19966.69124413 -20211.94792593
entropy T*S EENTRO = 0.02789336
eigenvalues EBANDS = -1993.35781613
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79379872 eV
energy without entropy = -121.82169208 energy(sigma->0) = -121.80309650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.2108144E-02 (-0.2697473E-02)
number of electron 169.9999932 magnetization
augmentation part 54.0779127 magnetization
Broyden mixing:
rms(total) = 0.26378E-01 rms(broyden)= 0.26333E-01
rms(prec ) = 0.32455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
2.3078 2.3078 0.8963 0.8963 0.7118 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24517.02222757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.51531784
PAW double counting = 19978.23211705 -20223.76220238
entropy T*S EENTRO = 0.02739313
eigenvalues EBANDS = -1987.21446423
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79590686 eV
energy without entropy = -121.82329999 energy(sigma->0) = -121.80503790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.3553642E-03 (-0.4403724E-03)
number of electron 169.9999932 magnetization
augmentation part 54.0765254 magnetization
Broyden mixing:
rms(total) = 0.12697E-01 rms(broyden)= 0.12693E-01
rms(prec ) = 0.18109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
2.4604 2.4604 0.9627 0.9627 0.8285 0.8285 0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24522.70395416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.55290583
PAW double counting = 19966.90989851 -20212.71724437
entropy T*S EENTRO = 0.02752531
eigenvalues EBANDS = -1981.29284190
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79555150 eV
energy without entropy = -121.82307680 energy(sigma->0) = -121.80472660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.2197890E-03 (-0.1417967E-03)
number of electron 169.9999932 magnetization
augmentation part 54.0834465 magnetization
Broyden mixing:
rms(total) = 0.60332E-02 rms(broyden)= 0.60250E-02
rms(prec ) = 0.11300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
2.5227 2.4384 1.3945 0.9769 0.9769 0.8393 0.8393 0.6410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24525.63833408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.54134825
PAW double counting = 19959.23358587 -20205.11887998
entropy T*S EENTRO = 0.02762193
eigenvalues EBANDS = -1978.26883298
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79533171 eV
energy without entropy = -121.82295364 energy(sigma->0) = -121.80453902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.3453975E-03 (-0.5232117E-04)
number of electron 169.9999932 magnetization
augmentation part 54.0848310 magnetization
Broyden mixing:
rms(total) = 0.36906E-02 rms(broyden)= 0.36876E-02
rms(prec ) = 0.73576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
3.0196 2.3961 2.1448 0.9691 0.9691 0.8449 0.8449 0.8761 0.6448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24529.38007776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.55775488
PAW double counting = 19951.96294508 -20197.78251229
entropy T*S EENTRO = 0.02754269
eigenvalues EBANDS = -1974.60948900
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79567710 eV
energy without entropy = -121.82321979 energy(sigma->0) = -121.80485800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.8150361E-03 (-0.3854875E-04)
number of electron 169.9999932 magnetization
augmentation part 54.0843653 magnetization
Broyden mixing:
rms(total) = 0.25781E-02 rms(broyden)= 0.25764E-02
rms(prec ) = 0.42158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
3.7502 2.4824 2.1748 1.0660 1.0660 1.0038 1.0038 0.6417 0.8290 0.8290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24533.26532581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.58075501
PAW double counting = 19945.57974935 -20191.33070514
entropy T*S EENTRO = 0.02748069
eigenvalues EBANDS = -1970.81660552
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79649214 eV
energy without entropy = -121.82397283 energy(sigma->0) = -121.80565237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.9300494E-03 (-0.1484473E-04)
number of electron 169.9999932 magnetization
augmentation part 54.0847498 magnetization
Broyden mixing:
rms(total) = 0.18801E-02 rms(broyden)= 0.18792E-02
rms(prec ) = 0.25487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6182
4.8311 2.3801 2.3801 2.0829 0.6442 0.9744 0.9744 0.8537 0.8537 0.9128
0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24535.28838862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.58920534
PAW double counting = 19945.29964595 -20191.02870020
entropy T*S EENTRO = 0.02753364
eigenvalues EBANDS = -1968.82487760
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79742219 eV
energy without entropy = -121.82495583 energy(sigma->0) = -121.80660007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6173023E-03 (-0.6717475E-05)
number of electron 169.9999932 magnetization
augmentation part 54.0846054 magnetization
Broyden mixing:
rms(total) = 0.92333E-03 rms(broyden)= 0.92255E-03
rms(prec ) = 0.11547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7287
6.1849 2.8244 2.4812 1.8931 1.2166 0.9821 0.9821 0.6440 0.9285 0.9285
0.8395 0.8395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24536.41807858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.59320978
PAW double counting = 19948.62684813 -20194.35094043
entropy T*S EENTRO = 0.02751995
eigenvalues EBANDS = -1967.70475763
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79803949 eV
energy without entropy = -121.82555944 energy(sigma->0) = -121.80721281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1718381E-03 (-0.1509362E-05)
number of electron 169.9999932 magnetization
augmentation part 54.0846412 magnetization
Broyden mixing:
rms(total) = 0.39644E-03 rms(broyden)= 0.39581E-03
rms(prec ) = 0.47958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7677
6.8143 3.0943 2.4773 1.7611 1.7611 0.6441 0.9577 0.9577 1.0042 1.0042
0.8316 0.8316 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24536.77334293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.59359531
PAW double counting = 19950.15381090 -20195.86997007
entropy T*S EENTRO = 0.02751534
eigenvalues EBANDS = -1967.35797917
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79821133 eV
energy without entropy = -121.82572667 energy(sigma->0) = -121.80738311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4445264E-04 (-0.4598598E-06)
number of electron 169.9999932 magnetization
augmentation part 54.0844990 magnetization
Broyden mixing:
rms(total) = 0.24112E-03 rms(broyden)= 0.24094E-03
rms(prec ) = 0.27229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8207
7.4337 3.2319 2.3892 2.3892 1.7894 1.1656 0.6442 0.9978 0.9978 0.8312
0.8312 0.9674 0.9674 0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24536.84952332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.59369990
PAW double counting = 19950.50366110 -20196.22056007
entropy T*S EENTRO = 0.02751512
eigenvalues EBANDS = -1967.28120781
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79825578 eV
energy without entropy = -121.82577090 energy(sigma->0) = -121.80742749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1499906E-04 (-0.2280119E-06)
number of electron 169.9999932 magnetization
augmentation part 54.0844592 magnetization
Broyden mixing:
rms(total) = 0.10853E-03 rms(broyden)= 0.10843E-03
rms(prec ) = 0.12087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8002
7.5889 3.3156 2.5298 2.5298 1.7665 1.4166 0.9881 0.9881 0.6441 0.9554
0.9554 0.8315 0.8315 0.8306 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24536.86980962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.59319718
PAW double counting = 19950.36294504 -20196.08380601
entropy T*S EENTRO = 0.02752061
eigenvalues EBANDS = -1967.25647728
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79827078 eV
energy without entropy = -121.82579140 energy(sigma->0) = -121.80744432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2519708E-05 (-0.9166847E-07)
number of electron 169.9999932 magnetization
augmentation part 54.0844592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 8147.49501364
-Hartree energ DENC = -24536.86860076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.59286369
PAW double counting = 19950.28942976 -20196.01132795
entropy T*S EENTRO = 0.02752287
eigenvalues EBANDS = -1967.25632021
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79827330 eV
energy without entropy = -121.82579618 energy(sigma->0) = -121.80744759
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-106.3017 2-106.3032 3-105.9263 4-105.7750 5-106.2079
6-106.1083 7 -74.6465 8 -73.7493 9 -73.9905 10 -73.8885
11 -74.8294 12 -74.5976 13 -74.4787 14 -73.7086 15 -74.9192
16 -74.5271 17 -73.4955 18 -73.9437 19 -75.5949 20 -75.4884
21 -38.4666 22 -38.0673
E-fermi : 0.3705 XC(G=0): -6.9398 alpha+bet : -7.0579
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.8923 2.00000
2 -21.4530 2.00000
3 -21.3535 2.00000
4 -21.3208 2.00000
5 -21.2119 2.00000
6 -21.1439 2.00000
7 -21.0124 2.00000
8 -20.9104 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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0.140E+02 0.121E+02 0.256E+04 -.145E+02 -.126E+02 -.255E+04 0.215E+00 0.433E+00 -.515E+01 -.655E-04 0.114E-03 -.240E-03
0.538E+02 -.752E+02 0.236E+02 -.505E+02 0.785E+02 -.245E+02 -.316E+01 -.313E+01 0.462E+00 -.136E-03 -.274E-03 -.720E-03
-.422E+02 -.532E+02 -.528E+03 0.427E+02 0.560E+02 0.526E+03 -.775E+00 -.291E+01 0.256E+01 -.196E-04 0.729E-05 -.705E-04
0.700E+02 -.626E+02 0.935E+02 -.808E+02 0.728E+02 -.109E+03 0.110E+02 -.104E+02 0.155E+02 -.505E-04 0.203E-04 -.159E-03
0.614E+02 -.609E+02 -.119E+04 -.725E+02 0.718E+02 0.121E+04 0.112E+02 -.109E+02 -.188E+02 -.271E-04 0.300E-04 -.630E-03
-.580E+02 0.587E+02 -.116E+04 0.693E+02 -.705E+02 0.118E+04 -.112E+02 0.119E+02 -.170E+02 0.351E-04 -.384E-04 -.598E-03
-.754E+02 0.625E+02 -.661E+02 0.788E+02 -.603E+02 0.914E+02 -.335E+01 -.229E+01 -.259E+02 -.579E-04 0.352E-05 -.479E-03
0.542E+02 0.418E+02 -.510E+03 -.572E+02 -.420E+02 0.506E+03 0.315E+01 0.511E+00 0.415E+01 0.170E-04 0.294E-04 -.186E-03
-.474E+02 0.434E+02 0.515E+03 0.497E+02 -.442E+02 -.511E+03 -.255E+01 0.117E+01 -.450E+01 0.407E-04 -.404E-04 -.585E-04
0.580E+02 0.577E+02 0.116E+04 -.694E+02 -.692E+02 -.118E+04 0.114E+02 0.115E+02 0.165E+02 -.152E-03 -.154E-03 0.283E-03
0.708E+02 0.595E+02 0.406E+02 -.747E+02 -.563E+02 -.621E+02 0.345E+01 -.424E+01 0.252E+02 -.539E-04 -.917E-04 -.220E-03
0.369E+02 -.488E+02 0.523E+03 -.372E+02 0.506E+02 -.520E+03 0.953E+00 -.219E+01 -.303E+01 -.836E-04 0.685E-04 -.203E-03
-.779E+02 -.693E+02 -.782E+02 0.888E+02 0.787E+02 0.940E+02 -.109E+02 -.931E+01 -.155E+02 0.500E-04 0.195E-04 -.395E-03
-.601E+02 -.600E+02 0.120E+04 0.713E+02 0.710E+02 -.122E+04 -.114E+02 -.111E+02 0.197E+02 0.201E-03 0.193E-03 0.245E-03
-.147E+03 0.369E+02 -.418E+02 0.177E+03 -.442E+02 0.285E+02 -.298E+02 0.785E+01 0.135E+02 0.215E-03 -.821E-05 -.911E-03
0.109E+03 0.682E+02 0.957E+01 -.129E+03 -.873E+02 0.850E+01 0.189E+02 0.185E+02 -.180E+02 -.122E-03 0.103E-03 0.173E-03
-.253E+02 0.333E+02 0.802E+02 0.262E+02 -.352E+02 -.870E+02 -.595E+00 0.165E+01 0.744E+01 -.118E-04 -.111E-04 -.135E-03
0.184E+02 0.319E+02 -.792E+02 -.191E+02 -.330E+02 0.815E+02 0.722E+00 0.183E+01 -.544E+01 0.133E-05 0.142E-04 -.139E-03
-----------------------------------------------------------------------------------------------
0.104E+02 0.378E+00 0.495E+01 -.426E-13 0.995E-13 0.952E-12 -.104E+02 -.377E+00 -.494E+01 -.195E-03 0.485E-04 -.658E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.06988 2.69272 6.77807 -0.010118 0.221292 -0.281440
2.18250 2.50439 9.89140 0.122887 -0.004777 0.228459
4.60846 0.10488 8.55524 -0.045850 0.128345 0.224319
0.05507 0.11595 20.62204 0.032877 0.216465 -0.426825
2.51085 2.54274 19.29983 -0.256643 -0.035204 -0.197448
2.59889 2.68655 1.75044 0.104960 0.185405 -0.402832
3.08479 3.53848 8.39190 -0.244220 -0.071218 -0.058625
0.64317 4.06162 6.79799 0.203102 -0.228144 -0.314802
0.80635 3.88696 10.23263 0.091377 -0.065680 0.021333
3.55891 1.12345 10.15733 -0.023010 0.076695 0.079634
3.52191 1.22570 6.92855 0.083121 -0.086801 -0.558517
1.17162 1.63496 8.36592 0.112430 0.228122 -0.130718
3.49027 1.62906 0.16203 -0.249115 0.426843 0.015157
1.12159 1.16877 19.03844 0.028062 0.069106 -0.114576
1.13520 1.25784 1.57290 -0.441484 -1.024680 3.699567
1.56804 3.56154 0.14478 0.644997 -0.331765 -0.048109
4.02041 4.03559 1.68079 0.019619 0.103537 0.310338
3.88358 3.92253 18.91605 -0.236029 -0.192336 0.113431
3.00799 1.99603 3.62843 1.134338 0.500426 0.254048
2.28523 1.85283 4.81076 -1.274044 -0.547092 0.106945
3.60102 1.00627 5.96032 0.238575 -0.257740 0.632349
1.01290 0.91771 2.58538 -0.035831 0.689200 -3.151689
-----------------------------------------------------------------------------------
total drift: -0.030590 0.000936 0.004042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.7982733019 eV
energy without entropy= -121.8257961760 energy(sigma->0) = -121.80744759
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 15.2 %
volume of typ 2: 4.9 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.862 0.821 10.124 11.807
2 0.884 0.894 10.118 11.896
3 0.780 0.831 10.167 11.778
4 0.779 0.845 10.176 11.800
5 0.883 0.890 10.114 11.887
6 0.850 0.863 10.153 11.866
7 1.259 2.873 0.004 4.136
8 1.274 2.788 0.004 4.065
9 1.278 2.757 0.003 4.039
10 1.276 2.762 0.003 4.041
11 1.255 2.893 0.008 4.156
12 1.259 2.870 0.003 4.132
13 1.258 2.874 0.004 4.136
14 1.275 2.762 0.003 4.039
15 1.258 2.853 0.006 4.118
16 1.259 2.870 0.004 4.133
17 1.270 2.806 0.004 4.079
18 1.280 2.753 0.004 4.036
19 1.281 2.745 0.017 4.043
20 1.281 2.739 0.016 4.036
21 0.145 0.005 0.000 0.151
22 0.128 0.004 0.000 0.132
--------------------------------------------------
tot 23.07 44.50 60.94 128.51
total amount of memory used by VASP MPI-rank0 96322. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3427. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 35357. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 127.311
User time (sec): 105.756
System time (sec): 21.556
Elapsed time (sec): 127.765
Maximum memory used (kb): 697312.
Average memory used (kb): N/A
Minor page faults: 241288
Major page faults: 0
Voluntary context switches: 8256