./iterations/neb0_image05_iter11_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
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 2024.09.26 21:59:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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= 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 Si 05Jan2001
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= 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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.280 0.467 0.521- 4 1.74 5 1.76 6 1.76
2 0.754 0.486 0.550- 8 1.74 9 1.75 7 1.75
3 0.602 0.444 0.417- 28 1.02 29 1.02 7 1.71
4 0.349 0.581 0.541- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.165 0.477 0.497- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.325 0.331 0.526- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.714 0.469 0.414- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.857 0.548 0.577- 23 1.49 22 1.50 24 1.50 2 1.74
9 0.689 0.436 0.660- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.422 0.601 0.438- 19 0.97 4 1.67
11 0.290 0.681 0.555- 4 1.49
12 0.408 0.562 0.639- 4 1.49
13 0.141 0.598 0.494- 5 1.49
14 0.114 0.420 0.587- 5 1.49
15 0.141 0.424 0.388- 5 1.49
16 0.387 0.311 0.431- 6 1.49
17 0.249 0.251 0.518- 6 1.49
18 0.375 0.314 0.632- 6 1.49
19 0.399 0.623 0.366- 10 0.97
20 0.739 0.572 0.350- 7 1.50
21 0.755 0.370 0.359- 7 1.50
22 0.901 0.570 0.468- 8 1.50
23 0.915 0.472 0.644- 8 1.49
24 0.848 0.655 0.639- 8 1.50
25 0.606 0.501 0.679- 9 1.49
26 0.746 0.447 0.763- 9 1.50
27 0.665 0.316 0.645- 9 1.49
28 0.576 0.372 0.384- 3 1.02
29 0.554 0.503 0.426- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.280142680 0.466513550 0.520904440
0.753564230 0.486479360 0.549754910
0.601526140 0.444036760 0.416692090
0.348921050 0.581335680 0.541218350
0.165001740 0.477140440 0.496753860
0.325165730 0.331368220 0.525796620
0.714016150 0.469093830 0.413529990
0.856709220 0.547695070 0.576926030
0.689047080 0.435945910 0.660235620
0.422064710 0.600781680 0.438185900
0.290347060 0.680874310 0.554500820
0.408038320 0.562224170 0.638794410
0.140731460 0.597618310 0.493989020
0.113827300 0.419837250 0.586785500
0.140631700 0.424412480 0.388078570
0.387389090 0.310710230 0.430776830
0.249233990 0.251242320 0.517953350
0.374744730 0.313583520 0.632150360
0.398789600 0.622551790 0.365868010
0.738963710 0.571923170 0.350390460
0.755124030 0.369523950 0.358963080
0.901451990 0.570415250 0.467876260
0.915099470 0.472172500 0.643899510
0.847932550 0.655128010 0.639176650
0.605718180 0.501463280 0.678556110
0.745631540 0.446793890 0.762521890
0.664811760 0.316151380 0.645279780
0.576306590 0.372468620 0.384409820
0.553502140 0.503483440 0.426452330
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
23 23
24 24
25 25
26 26
27 27
28 28
29 29
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; 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 -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= -0.514E-26a.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 = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 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 = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
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 15
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.28014268 0.46651355 0.52090444
0.75356423 0.48647936 0.54975491
0.60152614 0.44403676 0.41669209
0.34892105 0.58133568 0.54121835
0.16500174 0.47714044 0.49675386
0.32516573 0.33136822 0.52579662
0.71401615 0.46909383 0.41352999
0.85670922 0.54769507 0.57692603
0.68904708 0.43594591 0.66023562
0.42206471 0.60078168 0.43818590
0.29034706 0.68087431 0.55450082
0.40803832 0.56222417 0.63879441
0.14073146 0.59761831 0.49398902
0.11382730 0.41983725 0.58678550
0.14063170 0.42441248 0.38807857
0.38738909 0.31071023 0.43077683
0.24923399 0.25124232 0.51795335
0.37474473 0.31358352 0.63215036
0.39878960 0.62255179 0.36586801
0.73896371 0.57192317 0.35039046
0.75512403 0.36952395 0.35896308
0.90145199 0.57041525 0.46787626
0.91509947 0.47217250 0.64389951
0.84793255 0.65512801 0.63917665
0.60571818 0.50146328 0.67855611
0.74563154 0.44679389 0.76252189
0.66481176 0.31615138 0.64527978
0.57630659 0.37246862 0.38440982
0.55350214 0.50348344 0.42645233
position of ions in cartesian coordinates (Angst):
4.20214020 5.59816260 6.25085328
11.30346345 5.83775232 6.59705892
9.02289210 5.32844112 5.00030508
5.23381575 6.97602816 6.49462020
2.47502610 5.72568528 5.96104632
4.87748595 3.97641864 6.30955944
10.71024225 5.62912596 4.96235988
12.85063830 6.57234084 6.92311236
10.33570620 5.23135092 7.92282744
6.33097065 7.20938016 5.25823080
4.35520590 8.17049172 6.65400984
6.12057480 6.74669004 7.66553292
2.11097190 7.17141972 5.92786824
1.70740950 5.03804700 7.04142600
2.10947550 5.09294976 4.65694284
5.81083635 3.72852276 5.16932196
3.73850985 3.01490784 6.21544020
5.62117095 3.76300224 7.58580432
5.98184400 7.47062148 4.39041612
11.08445565 6.86307804 4.20468552
11.32686045 4.43428740 4.30755696
13.52177985 6.84498300 5.61451512
13.72649205 5.66607000 7.72679412
12.71898825 7.86153612 7.67011980
9.08577270 6.01755936 8.14267332
11.18447310 5.36152668 9.15026268
9.97217640 3.79381656 7.74335736
8.64459885 4.46962344 4.61291784
8.30253210 6.04180128 5.11742796
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2435
Maximum index for augmentation-charges 4332 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4044564E+03 (-0.1590931E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3312.11786912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53267857
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02006793
eigenvalues EBANDS = -342.08558083
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.45641416 eV
energy without entropy = 404.47648209 energy(sigma->0) = 404.46310347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4175683E+03 (-0.3987477E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3312.11786912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53267857
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00289953
eigenvalues EBANDS = -759.67682412
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.11186168 eV
energy without entropy = -13.11476120 energy(sigma->0) = -13.11282819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1271113E+03 (-0.1264629E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3312.11786912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53267857
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01474912
eigenvalues EBANDS = -886.80000500
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.22319297 eV
energy without entropy = -140.23794209 energy(sigma->0) = -140.22810934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8759094E+01 (-0.8739827E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3312.11786912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53267857
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01937983
eigenvalues EBANDS = -895.56372928
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98228654 eV
energy without entropy = -149.00166637 energy(sigma->0) = -148.98874648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2415070E+00 (-0.2413918E+00)
number of electron 63.9999988 magnetization
augmentation part 1.0281486 magnetization
Broyden mixing:
rms(total) = 0.24767E+01 rms(broyden)= 0.24756E+01
rms(prec ) = 0.27905E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3312.11786912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53267857
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01968731
eigenvalues EBANDS = -895.80554372
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22379350 eV
energy without entropy = -149.24348081 energy(sigma->0) = -149.23035594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1237321E+02 (-0.3730144E+01)
number of electron 63.9999988 magnetization
augmentation part 0.5841606 magnetization
Broyden mixing:
rms(total) = 0.13073E+01 rms(broyden)= 0.13071E+01
rms(prec ) = 0.13997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3425.52525099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.37187643
PAW double counting = 3164.70947906 -3066.00846838
entropy T*S EENTRO = 0.02608662
eigenvalues EBANDS = -776.55217361
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.85058753 eV
energy without entropy = -136.87667415 energy(sigma->0) = -136.85928307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1455997E+01 (-0.4752055E+00)
number of electron 63.9999987 magnetization
augmentation part 0.4622247 magnetization
Broyden mixing:
rms(total) = 0.60029E+00 rms(broyden)= 0.60009E+00
rms(prec ) = 0.66266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
1.2552 1.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3469.67409315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.13064954
PAW double counting = 5300.35186305 -5202.13346954
entropy T*S EENTRO = 0.02245814
eigenvalues EBANDS = -734.21986216
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.39459077 eV
energy without entropy = -135.41704891 energy(sigma->0) = -135.40207682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6290235E+00 (-0.9319806E-01)
number of electron 63.9999988 magnetization
augmentation part 0.4934976 magnetization
Broyden mixing:
rms(total) = 0.20915E+00 rms(broyden)= 0.20912E+00
rms(prec ) = 0.24990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
2.2266 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3490.29948721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.98721576
PAW double counting = 6193.13756583 -6095.11957120
entropy T*S EENTRO = 0.01954178
eigenvalues EBANDS = -714.61869560
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.76556729 eV
energy without entropy = -134.78510907 energy(sigma->0) = -134.77208122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1566787E+00 (-0.2871803E-01)
number of electron 63.9999988 magnetization
augmentation part 0.4986985 magnetization
Broyden mixing:
rms(total) = 0.59576E-01 rms(broyden)= 0.59530E-01
rms(prec ) = 0.95427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
2.2097 1.1538 1.1538 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3511.79091948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.48395532
PAW double counting = 6655.61073447 -6557.73040763
entropy T*S EENTRO = 0.01818777
eigenvalues EBANDS = -694.32830241
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60888862 eV
energy without entropy = -134.62707639 energy(sigma->0) = -134.61495121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1979027E-01 (-0.4880863E-02)
number of electron 63.9999989 magnetization
augmentation part 0.4927724 magnetization
Broyden mixing:
rms(total) = 0.40374E-01 rms(broyden)= 0.40356E-01
rms(prec ) = 0.68747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
2.0020 2.0020 0.9592 1.1698 1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3518.83680261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.75621854
PAW double counting = 6653.26775963 -6555.37998701
entropy T*S EENTRO = 0.01761362
eigenvalues EBANDS = -687.54176387
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58909835 eV
energy without entropy = -134.60671197 energy(sigma->0) = -134.59496956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.9476792E-02 (-0.9723627E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4922347 magnetization
Broyden mixing:
rms(total) = 0.17002E-01 rms(broyden)= 0.16997E-01
rms(prec ) = 0.42921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.4929 2.4929 1.0064 1.0064 1.1258 1.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3524.39047699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.90320709
PAW double counting = 6614.60023264 -6516.67870655
entropy T*S EENTRO = 0.01879605
eigenvalues EBANDS = -682.16053714
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57962156 eV
energy without entropy = -134.59841761 energy(sigma->0) = -134.58588691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.5507050E-02 (-0.7840173E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4921513 magnetization
Broyden mixing:
rms(total) = 0.12850E-01 rms(broyden)= 0.12849E-01
rms(prec ) = 0.27844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6137
2.9978 2.5672 0.9554 1.2198 1.2198 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3530.93860635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.10849921
PAW double counting = 6602.04832921 -6504.10925129
entropy T*S EENTRO = 0.01870203
eigenvalues EBANDS = -675.82965066
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57411451 eV
energy without entropy = -134.59281653 energy(sigma->0) = -134.58034852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4620873E-02 (-0.6516929E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4915573 magnetization
Broyden mixing:
rms(total) = 0.10496E-01 rms(broyden)= 0.10491E-01
rms(prec ) = 0.17531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6873
3.6315 2.3108 2.3108 0.9594 1.0786 1.0786 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3535.16147989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16422950
PAW double counting = 6576.52096924 -6478.56895577
entropy T*S EENTRO = 0.01783104
eigenvalues EBANDS = -671.67919284
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57873538 eV
energy without entropy = -134.59656642 energy(sigma->0) = -134.58467906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6245734E-02 (-0.2327030E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4922480 magnetization
Broyden mixing:
rms(total) = 0.51649E-02 rms(broyden)= 0.51621E-02
rms(prec ) = 0.91835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8351
5.0286 2.6424 2.2488 1.2374 1.2374 0.9832 0.9832 1.0772 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3537.39066932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19999002
PAW double counting = 6582.41627407 -6484.46492961
entropy T*S EENTRO = 0.01830434
eigenvalues EBANDS = -669.49181397
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58498111 eV
energy without entropy = -134.60328545 energy(sigma->0) = -134.59108256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4589599E-02 (-0.1255761E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4926371 magnetization
Broyden mixing:
rms(total) = 0.47600E-02 rms(broyden)= 0.47574E-02
rms(prec ) = 0.70585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7788
5.4835 2.5835 2.2785 1.2066 1.2066 0.9828 1.0011 1.0011 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.21400140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19313823
PAW double counting = 6578.52990619 -6480.57810540
entropy T*S EENTRO = 0.01861141
eigenvalues EBANDS = -668.66698311
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58957071 eV
energy without entropy = -134.60818213 energy(sigma->0) = -134.59577452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3103498E-02 (-0.2849888E-04)
number of electron 63.9999989 magnetization
augmentation part 0.4924339 magnetization
Broyden mixing:
rms(total) = 0.25648E-02 rms(broyden)= 0.25642E-02
rms(prec ) = 0.45502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9483
6.4978 2.9918 2.2855 2.1193 1.2655 1.2655 1.0572 1.0572 1.0629 0.9143
0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.32381850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18663158
PAW double counting = 6582.62884047 -6484.67742087
entropy T*S EENTRO = 0.01839087
eigenvalues EBANDS = -668.55316110
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59267421 eV
energy without entropy = -134.61106508 energy(sigma->0) = -134.59880450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4235106E-02 (-0.5856794E-04)
number of electron 63.9999989 magnetization
augmentation part 0.4922304 magnetization
Broyden mixing:
rms(total) = 0.19082E-02 rms(broyden)= 0.19073E-02
rms(prec ) = 0.27656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9772
7.1605 3.4707 2.3537 2.3537 1.0155 1.0155 1.1824 1.1824 1.0559 0.9320
1.0022 1.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.48312451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17483184
PAW double counting = 6586.86503583 -6488.91443251
entropy T*S EENTRO = 0.01828810
eigenvalues EBANDS = -668.38537142
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59690932 eV
energy without entropy = -134.61519742 energy(sigma->0) = -134.60300535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1004162E-02 (-0.6906603E-05)
number of electron 63.9999989 magnetization
augmentation part 0.4920451 magnetization
Broyden mixing:
rms(total) = 0.17065E-02 rms(broyden)= 0.17062E-02
rms(prec ) = 0.22610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0040
7.6789 3.4840 2.3547 2.3547 1.0823 1.0823 1.3585 1.3585 1.2415 1.2415
0.9473 0.9473 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.56094655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17495481
PAW double counting = 6586.66734990 -6488.71741110
entropy T*S EENTRO = 0.01835981
eigenvalues EBANDS = -668.30808369
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59791348 eV
energy without entropy = -134.61627329 energy(sigma->0) = -134.60403341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8629259E-03 (-0.1164320E-04)
number of electron 63.9999989 magnetization
augmentation part 0.4920926 magnetization
Broyden mixing:
rms(total) = 0.11590E-02 rms(broyden)= 0.11581E-02
rms(prec ) = 0.14880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0509
8.0238 4.1688 2.5431 2.5431 1.8962 1.0515 1.0515 1.1878 1.1878 1.2233
0.9372 0.9372 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.57477776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17442971
PAW double counting = 6583.36928403 -6485.41896475
entropy T*S EENTRO = 0.01845918
eigenvalues EBANDS = -668.29507016
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59877641 eV
energy without entropy = -134.61723559 energy(sigma->0) = -134.60492947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3647520E-03 (-0.2643687E-05)
number of electron 63.9999989 magnetization
augmentation part 0.4921866 magnetization
Broyden mixing:
rms(total) = 0.98675E-03 rms(broyden)= 0.98658E-03
rms(prec ) = 0.11501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0448
8.1177 4.7401 2.7590 2.4198 2.0408 1.1075 1.1075 1.2310 1.2310 1.1015
1.1015 0.9891 0.9403 0.9403 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.56354924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17347291
PAW double counting = 6582.86826687 -6484.91754942
entropy T*S EENTRO = 0.01841770
eigenvalues EBANDS = -668.30606333
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59914116 eV
energy without entropy = -134.61755886 energy(sigma->0) = -134.60528039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9082998E-04 (-0.1177125E-05)
number of electron 63.9999989 magnetization
augmentation part 0.4922389 magnetization
Broyden mixing:
rms(total) = 0.51240E-03 rms(broyden)= 0.51218E-03
rms(prec ) = 0.61603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0472
8.3062 5.0869 2.8222 2.3961 1.8842 1.3857 1.3857 1.1213 1.1213 1.1316
1.1316 0.9287 0.9847 0.9847 1.0421 1.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.56854816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17370605
PAW double counting = 6583.11593365 -6485.16506961
entropy T*S EENTRO = 0.01838769
eigenvalues EBANDS = -668.30150495
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59923199 eV
energy without entropy = -134.61761968 energy(sigma->0) = -134.60536122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7430700E-04 (-0.1207603E-05)
number of electron 63.9999989 magnetization
augmentation part 0.4921530 magnetization
Broyden mixing:
rms(total) = 0.36000E-03 rms(broyden)= 0.35943E-03
rms(prec ) = 0.44528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0735
8.6639 5.5991 3.0029 2.4904 1.9173 1.9173 1.1530 1.1530 1.0744 1.0744
1.1770 1.1770 1.0593 1.0593 0.9839 0.8739 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.58022988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17415985
PAW double counting = 6583.76047962 -6485.80976276
entropy T*S EENTRO = 0.01835890
eigenvalues EBANDS = -668.29017537
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59930629 eV
energy without entropy = -134.61766520 energy(sigma->0) = -134.60542593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3573176E-04 (-0.2981122E-06)
number of electron 63.9999989 magnetization
augmentation part 0.4921215 magnetization
Broyden mixing:
rms(total) = 0.29518E-03 rms(broyden)= 0.29512E-03
rms(prec ) = 0.34108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0452
8.6797 5.8035 3.1026 2.5340 2.1863 1.1825 1.1825 1.4560 1.4560 1.0741
1.0741 1.1777 1.1777 0.9584 0.9584 0.9069 0.9515 0.9515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.58250746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17412277
PAW double counting = 6583.71580346 -6485.76510348
entropy T*S EENTRO = 0.01837616
eigenvalues EBANDS = -668.28789683
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59934203 eV
energy without entropy = -134.61771819 energy(sigma->0) = -134.60546741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1062668E-04 (-0.1149775E-06)
number of electron 63.9999989 magnetization
augmentation part 0.4921428 magnetization
Broyden mixing:
rms(total) = 0.15512E-03 rms(broyden)= 0.15503E-03
rms(prec ) = 0.18144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0833
8.7975 6.0891 3.1842 2.7408 2.2339 1.4985 1.4985 1.5522 1.5522 1.0906
1.0906 1.1482 1.1482 1.1530 1.1530 0.9592 0.9592 0.9102 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.57787239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17389767
PAW double counting = 6583.59059601 -6485.63982664
entropy T*S EENTRO = 0.01838306
eigenvalues EBANDS = -668.29239371
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59935265 eV
energy without entropy = -134.61773571 energy(sigma->0) = -134.60548034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1581059E-04 (-0.1352906E-06)
number of electron 63.9999989 magnetization
augmentation part 0.4921751 magnetization
Broyden mixing:
rms(total) = 0.16719E-03 rms(broyden)= 0.16714E-03
rms(prec ) = 0.19114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1096
9.1383 6.4904 3.8783 2.7487 2.4437 2.0481 1.1768 1.1768 1.4096 1.4096
1.0979 1.0979 1.1959 1.1959 0.9275 0.9275 1.0210 0.9639 0.9639 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.57784308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17373476
PAW double counting = 6583.57509820 -6485.62432263
entropy T*S EENTRO = 0.01838580
eigenvalues EBANDS = -668.29228486
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59936846 eV
energy without entropy = -134.61775426 energy(sigma->0) = -134.60549706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3869965E-05 (-0.7982771E-07)
number of electron 63.9999989 magnetization
augmentation part 0.4921751 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.48187191
-Hartree energ DENC = -3538.58019188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17381613
PAW double counting = 6583.64097238 -6485.69026740
entropy T*S EENTRO = 0.01839480
eigenvalues EBANDS = -668.28995972
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59937233 eV
energy without entropy = -134.61776713 energy(sigma->0) = -134.60550393
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.4287 2 -71.8756 3 -72.0467 4 -93.3476 5 -92.9910
6 -93.0751 7 -92.6679 8 -92.6316 9 -92.5645 10 -80.2673
11 -40.2138 12 -40.1352 13 -40.2170 14 -40.0680 15 -40.0802
16 -40.1977 17 -40.3279 18 -40.2070 19 -44.5787 20 -39.6018
21 -39.6146 22 -39.8884 23 -39.7785 24 -39.7563 25 -39.6730
26 -39.7360 27 -39.7248 28 -42.7873 29 -42.5082
E-fermi : -5.0132 XC(G=0): -1.8694 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6217 2.00000
2 -20.2404 2.00000
3 -20.1812 2.00000
4 -19.5179 2.00000
5 -13.6099 2.00000
6 -13.0451 2.00000
7 -12.6863 2.00000
8 -12.6331 2.00000
9 -12.2332 2.00000
10 -11.2870 2.00000
11 -11.1217 2.00000
12 -10.7970 2.00000
13 -9.4018 2.00000
14 -9.2668 2.00000
15 -9.1294 2.00000
16 -8.8419 2.00000
17 -8.7879 2.00000
18 -8.3498 2.00000
19 -8.2573 2.00000
20 -7.9575 2.00000
21 -7.8606 2.00000
22 -7.6658 2.00000
23 -7.4596 2.00000
24 -7.3000 2.00000
25 -7.2715 2.00000
26 -7.1946 2.00000
27 -7.1196 2.00000
28 -6.9591 2.00000
29 -6.9278 2.00000
30 -5.8668 2.00000
31 -5.3817 2.02570
32 -5.1711 1.97472
33 -0.6148 -0.00000
34 -0.3474 -0.00000
35 -0.0794 -0.00000
36 0.0838 -0.00000
37 0.2340 -0.00000
38 0.4107 0.00000
39 0.5089 0.00000
40 0.6676 0.00000
41 0.7162 0.00000
42 0.7710 0.00000
43 0.8990 0.00000
44 0.9321 0.00000
45 1.0353 0.00000
46 1.1140 0.00000
47 1.2023 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6216 2.00000
2 -20.2404 2.00000
3 -20.1812 2.00000
4 -19.5179 2.00000
5 -13.6098 2.00000
6 -13.0451 2.00000
7 -12.6863 2.00000
8 -12.6330 2.00000
9 -12.2331 2.00000
10 -11.2868 2.00000
11 -11.1214 2.00000
12 -10.7969 2.00000
13 -9.4017 2.00000
14 -9.2667 2.00000
15 -9.1293 2.00000
16 -8.8418 2.00000
17 -8.7878 2.00000
18 -8.3497 2.00000
19 -8.2572 2.00000
20 -7.9575 2.00000
21 -7.8607 2.00000
22 -7.6659 2.00000
23 -7.4594 2.00000
24 -7.2997 2.00000
25 -7.2714 2.00000
26 -7.1946 2.00000
27 -7.1195 2.00000
28 -6.9591 2.00000
29 -6.9276 2.00000
30 -5.8666 2.00000
31 -5.3813 2.02582
32 -5.1709 1.97432
33 -0.6233 -0.00000
34 -0.2671 -0.00000
35 -0.0511 -0.00000
36 0.1097 -0.00000
37 0.1674 -0.00000
38 0.4485 0.00000
39 0.5000 0.00000
40 0.6980 0.00000
41 0.7752 0.00000
42 0.7991 0.00000
43 0.8593 0.00000
44 0.9050 0.00000
45 0.9719 0.00000
46 1.0245 0.00000
47 1.1489 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6216 2.00000
2 -20.2404 2.00000
3 -20.1812 2.00000
4 -19.5179 2.00000
5 -13.6098 2.00000
6 -13.0451 2.00000
7 -12.6863 2.00000
8 -12.6330 2.00000
9 -12.2331 2.00000
10 -11.2869 2.00000
11 -11.1215 2.00000
12 -10.7969 2.00000
13 -9.4017 2.00000
14 -9.2667 2.00000
15 -9.1293 2.00000
16 -8.8417 2.00000
17 -8.7877 2.00000
18 -8.3497 2.00000
19 -8.2572 2.00000
20 -7.9574 2.00000
21 -7.8605 2.00000
22 -7.6659 2.00000
23 -7.4595 2.00000
24 -7.2999 2.00000
25 -7.2715 2.00000
26 -7.1947 2.00000
27 -7.1197 2.00000
28 -6.9590 2.00000
29 -6.9278 2.00000
30 -5.8663 2.00000
31 -5.3811 2.02589
32 -5.1708 1.97399
33 -0.6235 -0.00000
34 -0.3395 -0.00000
35 0.0010 -0.00000
36 0.1142 -0.00000
37 0.2522 -0.00000
38 0.3842 0.00000
39 0.5263 0.00000
40 0.5835 0.00000
41 0.6908 0.00000
42 0.7499 0.00000
43 0.8569 0.00000
44 1.0257 0.00000
45 1.0308 0.00000
46 1.1234 0.00000
47 1.1546 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6215 2.00000
2 -20.2404 2.00000
3 -20.1812 2.00000
4 -19.5179 2.00000
5 -13.6097 2.00000
6 -13.0450 2.00000
7 -12.6862 2.00000
8 -12.6330 2.00000
9 -12.2331 2.00000
10 -11.2867 2.00000
11 -11.1213 2.00000
12 -10.7967 2.00000
13 -9.4016 2.00000
14 -9.2666 2.00000
15 -9.1293 2.00000
16 -8.8416 2.00000
17 -8.7877 2.00000
18 -8.3497 2.00000
19 -8.2570 2.00000
20 -7.9574 2.00000
21 -7.8607 2.00000
22 -7.6659 2.00000
23 -7.4594 2.00000
24 -7.2997 2.00000
25 -7.2713 2.00000
26 -7.1946 2.00000
27 -7.1197 2.00000
28 -6.9591 2.00000
29 -6.9277 2.00000
30 -5.8664 2.00000
31 -5.3810 2.02594
32 -5.1707 1.97361
33 -0.6303 -0.00000
34 -0.2745 -0.00000
35 0.0180 -0.00000
36 0.1697 -0.00000
37 0.2172 -0.00000
38 0.4264 0.00000
39 0.5121 0.00000
40 0.5886 0.00000
41 0.7268 0.00000
42 0.8069 0.00000
43 0.8742 0.00000
44 0.9358 0.00000
45 0.9991 0.00000
46 1.0219 0.00000
47 1.0701 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.799 16.568 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.568 19.893 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.149 -0.002 -0.001 -9.875 -0.004 -0.002
-0.000 -0.000 -0.002 -7.101 -0.008 -0.004 -9.798 -0.013
-0.000 -0.000 -0.001 -0.008 -7.149 -0.002 -0.013 -9.874
0.000 0.001 -9.875 -0.004 -0.002 -12.982 -0.006 -0.002
0.000 0.000 -0.004 -9.798 -0.013 -0.006 -12.863 -0.020
-0.000 -0.000 -0.002 -0.013 -9.874 -0.002 -0.020 -12.981
total augmentation occupancy for first ion, spin component: 1
7.506 -3.432 -0.017 0.000 0.017 0.003 -0.002 -0.006
-3.432 1.646 0.026 0.004 -0.011 -0.003 0.001 0.004
-0.017 0.026 2.359 0.014 0.023 -0.432 -0.008 -0.006
0.000 0.004 0.014 2.058 0.055 -0.009 -0.243 -0.033
0.017 -0.011 0.023 0.055 2.350 -0.006 -0.033 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.002 0.002
-0.002 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2177.99834 -186.22047 -193.29793 186.03491 -67.54341 23.39698
Hartree 2514.38557 524.11545 500.08915 97.72326 -52.29898 15.26080
E(xc) -230.17957 -230.83528 -230.77881 0.17419 -0.01965 0.11971
Local -5332.35658 -992.23051 -960.29901 -280.10083 120.20394 -33.59695
n-local 108.88643 106.63219 104.37292 1.39310 0.63853 0.34676
augment -20.34902 -20.06036 -20.90059 0.07322 0.22577 -0.27492
Kinetic 772.65793 789.81370 792.10068 -5.17700 -1.23425 -5.23113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4876021 -3.3159718 -3.2443044 0.1208642 -0.0280517 0.0212453
in kB -2.5869246 -2.4596180 -2.4064588 0.0896508 -0.0208073 0.0157587
external PRESSURE = -2.4843338 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.587E+02 0.238E+02 -.186E+02 -.588E+02 -.225E+02 0.189E+02 0.349E-01 -.132E+01 -.293E+00 -.101E-03 -.279E-04 0.317E-04
-.548E+02 -.958E+01 -.280E+02 0.541E+02 0.100E+02 0.268E+02 0.782E+00 -.441E+00 0.125E+01 0.844E-04 -.311E-04 0.168E-03
0.255E+02 0.429E+02 0.665E+02 -.194E+02 -.426E+02 -.599E+02 -.614E+01 -.253E+00 -.660E+01 -.112E-03 -.242E-04 -.154E-03
0.296E+02 -.950E+02 -.101E+03 -.303E+02 0.961E+02 0.103E+03 0.660E+00 -.110E+01 -.248E+01 -.346E-03 0.555E-04 0.353E-03
0.119E+03 -.341E+01 0.200E+02 -.122E+03 0.386E+01 -.204E+02 0.248E+01 -.440E+00 0.377E+00 -.136E-03 0.185E-04 0.746E-05
-.107E+02 0.139E+03 -.139E+02 0.113E+02 -.141E+03 0.141E+02 -.579E+00 0.209E+01 -.218E+00 -.172E-04 -.145E-03 0.302E-04
-.718E+02 0.137E+01 0.120E+03 0.715E+02 -.176E+01 -.122E+03 0.276E+00 0.391E+00 0.221E+01 -.366E-03 -.106E-03 -.611E-03
-.107E+03 -.602E+02 -.334E+02 0.108E+03 0.609E+02 0.335E+02 -.183E+01 -.664E+00 -.108E+00 0.573E-03 0.244E-03 0.160E-03
0.294E+02 0.479E+02 -.126E+03 -.299E+02 -.485E+02 0.129E+03 0.568E+00 0.641E+00 -.235E+01 -.313E-03 -.168E-03 0.505E-03
-.712E+02 -.112E+03 0.808E+02 0.105E+03 0.106E+03 -.676E+02 -.342E+02 0.576E+01 -.132E+02 -.547E-03 0.124E-03 -.208E-03
0.227E+02 -.463E+02 -.139E+02 -.245E+02 0.488E+02 0.142E+02 0.183E+01 -.251E+01 -.354E+00 -.183E-04 -.414E-05 0.109E-04
-.155E+02 -.789E+01 -.473E+02 0.174E+02 0.741E+01 0.498E+02 -.191E+01 0.475E+00 -.252E+01 -.391E-04 0.691E-05 0.790E-05
0.223E+02 -.363E+02 0.387E+01 -.231E+02 0.393E+02 -.394E+01 0.788E+00 -.299E+01 0.646E-01 0.212E-05 -.123E-04 0.589E-05
0.255E+02 0.174E+02 -.262E+02 -.272E+02 -.188E+02 0.284E+02 0.161E+01 0.142E+01 -.223E+01 0.929E-05 0.112E-04 -.144E-04
0.206E+02 0.154E+02 0.368E+02 -.213E+02 -.167E+02 -.395E+02 0.772E+00 0.129E+01 0.267E+01 -.298E-05 0.978E-05 0.344E-04
-.136E+02 0.289E+02 0.286E+02 0.155E+02 -.294E+02 -.309E+02 -.190E+01 0.514E+00 0.233E+01 -.219E-04 -.125E-04 0.128E-04
0.237E+02 0.410E+02 0.579E+00 -.260E+02 -.430E+02 -.761E+00 0.232E+01 0.202E+01 0.188E+00 0.125E-04 0.874E-05 0.107E-04
-.125E+02 0.244E+02 -.367E+02 0.140E+02 -.248E+02 0.393E+02 -.154E+01 0.449E+00 -.265E+01 -.226E-04 -.217E-04 -.470E-05
0.281E+02 -.397E+02 0.971E+02 -.309E+02 0.419E+02 -.105E+03 0.274E+01 -.224E+01 0.748E+01 -.169E-03 0.104E-03 -.329E-03
-.149E+02 -.343E+02 0.359E+02 0.156E+02 0.368E+02 -.375E+02 -.755E+00 -.251E+01 0.157E+01 -.534E-07 -.137E-04 -.593E-04
-.236E+02 0.354E+02 0.313E+02 0.249E+02 -.378E+02 -.327E+02 -.128E+01 0.243E+01 0.134E+01 -.110E-04 0.152E-04 -.501E-04
-.255E+02 -.156E+02 0.278E+02 0.268E+02 0.161E+02 -.304E+02 -.138E+01 -.575E+00 0.265E+01 0.455E-04 0.125E-04 -.535E-05
-.275E+02 0.164E+02 -.247E+02 0.293E+02 -.182E+02 0.264E+02 -.179E+01 0.185E+01 -.164E+01 0.383E-04 0.176E-04 0.193E-04
-.817E+01 -.396E+02 -.222E+02 0.790E+01 0.422E+02 0.237E+02 0.264E+00 -.263E+01 -.152E+01 0.379E-04 -.765E-06 0.265E-04
0.235E+02 -.159E+02 -.285E+02 -.260E+02 0.175E+02 0.289E+02 0.257E+01 -.161E+01 -.444E+00 0.347E-05 -.181E-04 0.388E-04
-.150E+02 0.348E+01 -.448E+02 0.167E+02 -.324E+01 0.473E+02 -.168E+01 -.237E+00 -.250E+01 -.147E-04 0.364E-05 0.455E-04
0.576E+01 0.448E+02 -.144E+02 -.651E+01 -.477E+02 0.141E+02 0.753E+00 0.294E+01 0.367E+00 -.211E-04 0.130E-04 0.374E-04
0.268E+02 0.731E+02 0.406E+02 -.295E+02 -.793E+02 -.433E+02 0.270E+01 0.615E+01 0.272E+01 0.501E-04 0.142E-03 0.405E-04
0.385E+02 -.435E+02 0.479E+01 -.437E+02 0.486E+02 -.393E+01 0.512E+01 -.503E+01 -.864E+00 0.151E-03 -.154E-03 -.443E-04
-----------------------------------------------------------------------------------------------
0.287E+02 -.387E+01 0.147E+02 0.426E-13 -.171E-12 0.604E-13 -.287E+02 0.388E+01 -.147E+02 -.125E-02 0.464E-04 0.655E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.20214 5.59816 6.25085 0.003089 0.000682 -0.002156
11.30346 5.83775 6.59706 -0.005082 0.001106 -0.001483
9.02289 5.32844 5.00031 -0.052602 0.020568 0.000719
5.23382 6.97603 6.49462 0.010837 -0.000818 0.005903
2.47503 5.72569 5.96105 0.002128 0.001859 -0.003918
4.87749 3.97642 6.30956 0.002887 0.001148 -0.000254
10.71024 5.62913 4.96236 0.011785 0.001773 -0.001670
12.85064 6.57234 6.92311 -0.002896 0.000673 -0.002618
10.33571 5.23135 7.92283 -0.000958 0.001703 0.001131
6.33097 7.20938 5.25823 0.010555 -0.020573 0.009399
4.35521 8.17049 6.65401 0.008755 -0.008683 -0.000555
6.12057 6.74669 7.66553 0.002418 -0.003343 0.000895
2.11097 7.17142 5.92787 0.000299 0.008612 -0.006760
1.70741 5.03805 7.04143 -0.003563 0.003524 -0.001963
2.10948 5.09295 4.65694 0.001727 0.000012 0.002295
5.81084 3.72852 5.16932 -0.001045 -0.003833 -0.003937
3.73851 3.01491 6.21544 0.000965 -0.001502 0.005804
5.62117 3.76300 7.58580 0.003246 -0.000093 -0.001891
5.98184 7.47062 4.39042 0.009209 -0.000194 -0.001243
11.08446 6.86308 4.20469 0.001242 -0.000086 0.002194
11.32686 4.43429 4.30756 -0.007489 0.002103 -0.000189
13.52178 6.84498 5.61452 -0.000125 0.002272 -0.002336
13.72649 5.66607 7.72679 -0.001574 -0.003727 -0.001639
12.71899 7.86154 7.67012 -0.002018 0.000576 0.001972
9.08577 6.01756 8.14267 -0.005455 0.001799 -0.003335
11.18447 5.36153 9.15026 -0.001617 0.000533 0.001087
9.97218 3.79382 7.74336 0.001061 -0.002255 0.001632
8.64460 4.46962 4.61292 -0.004022 0.009389 0.005123
8.30253 6.04180 5.11743 0.018243 -0.013226 -0.002208
-----------------------------------------------------------------------------------
total drift: 0.018647 0.006580 0.001804
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5993723331 eV
energy without entropy= -134.6177671346 energy(sigma->0) = -134.60550393
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.194 0.006 3.169
2 0.969 2.198 0.006 3.174
3 0.957 2.251 0.013 3.220
4 0.681 0.969 0.260 1.910
5 0.693 0.988 0.166 1.847
6 0.693 0.992 0.164 1.849
7 0.678 0.982 0.241 1.902
8 0.690 0.992 0.170 1.852
9 0.690 0.987 0.169 1.846
10 1.246 2.941 0.010 4.197
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 11.15 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 152.296
User time (sec): 150.660
System time (sec): 1.636
Elapsed time (sec): 152.613
Maximum memory used (kb): 1198820.
Average memory used (kb): N/A
Minor page faults: 170120
Major page faults: 0
Voluntary context switches: 3568