./iterations/neb0_image03_iter5_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 21:43:41
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 0.268 0.475 0.522- 4 1.74 5 1.76 6 1.76
2 0.765 0.478 0.549- 8 1.74 7 1.75 9 1.75
3 0.612 0.436 0.416- 29 1.01 28 1.01 7 1.72
4 0.337 0.590 0.542- 12 1.49 11 1.49 10 1.66 1 1.74
5 0.153 0.486 0.498- 13 1.49 14 1.49 15 1.50 1 1.76
6 0.313 0.340 0.527- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.725 0.461 0.412- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.868 0.539 0.576- 23 1.49 24 1.50 22 1.50 2 1.74
9 0.700 0.428 0.659- 27 1.49 25 1.49 26 1.50 2 1.75
10 0.410 0.610 0.439- 19 0.97 4 1.66
11 0.278 0.690 0.556- 4 1.49
12 0.396 0.571 0.640- 4 1.49
13 0.129 0.606 0.495- 5 1.49
14 0.102 0.429 0.588- 5 1.49
15 0.129 0.433 0.389- 5 1.50
16 0.376 0.320 0.432- 6 1.49
17 0.237 0.260 0.519- 6 1.49
18 0.363 0.322 0.633- 6 1.49
19 0.387 0.631 0.367- 10 0.97
20 0.750 0.564 0.349- 7 1.49
21 0.766 0.361 0.358- 7 1.50
22 0.913 0.562 0.467- 8 1.50
23 0.926 0.464 0.643- 8 1.49
24 0.859 0.647 0.638- 8 1.50
25 0.617 0.493 0.678- 9 1.49
26 0.757 0.439 0.762- 9 1.50
27 0.676 0.308 0.644- 9 1.49
28 0.587 0.364 0.383- 3 1.01
29 0.565 0.495 0.425- 3 1.01
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)
0.268265070 0.475194010 0.521947220
0.764568400 0.478316200 0.548661920
0.612309710 0.435900870 0.415731280
0.337218890 0.590192050 0.541991530
0.153163180 0.485847410 0.497823150
0.313284290 0.340175050 0.526826600
0.725233700 0.461028560 0.412487510
0.867781070 0.539495720 0.576075920
0.700095280 0.427683460 0.659356300
0.410077670 0.609595300 0.439354020
0.278470070 0.689697300 0.555574390
0.396220040 0.570996730 0.639919930
0.128894600 0.606361490 0.495087640
0.102034590 0.428577010 0.587870830
0.128783830 0.433186090 0.389088370
0.375571130 0.319515670 0.431859930
0.237369720 0.259993600 0.518973490
0.362922270 0.322357630 0.633255980
0.386931290 0.631308390 0.366923910
0.749994860 0.563757430 0.349382280
0.766160730 0.361287960 0.357982850
0.912516180 0.562214120 0.466873280
0.926115120 0.464012150 0.642934340
0.858980840 0.646981520 0.638176990
0.616777330 0.493291680 0.677564120
0.756703480 0.438623440 0.761552120
0.675855360 0.307960460 0.644263540
0.587362490 0.364279580 0.383412370
0.564772750 0.495137480 0.425468760
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)
0.26826507 0.47519401 0.52194722
0.76456840 0.47831620 0.54866192
0.61230971 0.43590087 0.41573128
0.33721889 0.59019205 0.54199153
0.15316318 0.48584741 0.49782315
0.31328429 0.34017505 0.52682660
0.72523370 0.46102856 0.41248751
0.86778107 0.53949572 0.57607592
0.70009528 0.42768346 0.65935630
0.41007767 0.60959530 0.43935402
0.27847007 0.68969730 0.55557439
0.39622004 0.57099673 0.63991993
0.12889460 0.60636149 0.49508764
0.10203459 0.42857701 0.58787083
0.12878383 0.43318609 0.38908837
0.37557113 0.31951567 0.43185993
0.23736972 0.25999360 0.51897349
0.36292227 0.32235763 0.63325598
0.38693129 0.63130839 0.36692391
0.74999486 0.56375743 0.34938228
0.76616073 0.36128796 0.35798285
0.91251618 0.56221412 0.46687328
0.92611512 0.46401215 0.64293434
0.85898084 0.64698152 0.63817699
0.61677733 0.49329168 0.67756412
0.75670348 0.43862344 0.76155212
0.67585536 0.30796046 0.64426354
0.58736249 0.36427958 0.38341237
0.56477275 0.49513748 0.42546876
position of ions in cartesian coordinates (Angst):
4.02397605 5.70232812 6.26336664
11.46852600 5.73979440 6.58394304
9.18464565 5.23081044 4.98877536
5.05828335 7.08230460 6.50389836
2.29744770 5.83016892 5.97387780
4.69926435 4.08210060 6.32191920
10.87850550 5.53234272 4.94985012
13.01671605 6.47394864 6.91291104
10.50142920 5.13220152 7.91227560
6.15116505 7.31514360 5.27224824
4.17705105 8.27636760 6.66689268
5.94330060 6.85196076 7.67903916
1.93341900 7.27633788 5.94105168
1.53051885 5.14292412 7.05444996
1.93175745 5.19823308 4.66906044
5.63356695 3.83418804 5.18231916
3.56054580 3.11992320 6.22768188
5.44383405 3.86829156 7.59907176
5.80396935 7.57570068 4.40308692
11.24992290 6.76508916 4.19258736
11.49241095 4.33545552 4.29579420
13.68774270 6.74656944 5.60247936
13.89172680 5.56814580 7.71521208
12.88471260 7.76377824 7.65812388
9.25165995 5.91950016 8.13076944
11.35055220 5.26348128 9.13862544
10.13783040 3.69552552 7.73116248
8.81043735 4.37135496 4.60094844
8.47159125 5.94164976 5.10562512
--------------------------------------------------------------------------------------------------------
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 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. 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 2423
Maximum index for augmentation-charges 4343 (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) : 0.4038963E+03 (-0.1591714E+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 = 1733.34453599
-Hartree energ DENC = -3246.95135332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49000876
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00180981
eigenvalues EBANDS = -342.65049174
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.89627142 eV
energy without entropy = 403.89808123 energy(sigma->0) = 403.89687469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.4169108E+03 (-0.3983141E+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 = 1733.34453599
-Hartree energ DENC = -3246.95135332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49000876
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00319479
eigenvalues EBANDS = -759.56627265
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.01450488 eV
energy without entropy = -13.01769967 energy(sigma->0) = -13.01556981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1271700E+03 (-0.1264997E+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 = 1733.34453599
-Hartree energ DENC = -3246.95135332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49000876
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01361333
eigenvalues EBANDS = -886.74671567
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.18452936 eV
energy without entropy = -140.19814269 energy(sigma->0) = -140.18906714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8814032E+01 (-0.8794838E+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 = 1733.34453599
-Hartree energ DENC = -3246.95135332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49000876
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01971156
eigenvalues EBANDS = -895.56684612
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.99856158 eV
energy without entropy = -149.01827314 energy(sigma->0) = -149.00513210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2428396E+00 (-0.2427278E+00)
number of electron 64.0000015 magnetization
augmentation part 1.0312325 magnetization
Broyden mixing:
rms(total) = 0.24791E+01 rms(broyden)= 0.24779E+01
rms(prec ) = 0.27936E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3246.95135332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49000876
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.02006850
eigenvalues EBANDS = -895.81004270
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.24140122 eV
energy without entropy = -149.26146972 energy(sigma->0) = -149.24809072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1243444E+02 (-0.3774346E+01)
number of electron 64.0000013 magnetization
augmentation part 0.5848217 magnetization
Broyden mixing:
rms(total) = 0.13096E+01 rms(broyden)= 0.13094E+01
rms(prec ) = 0.14019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3360.81863192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.35411299
PAW double counting = 3164.60365156 -3065.90577412
entropy T*S EENTRO = 0.02675171
eigenvalues EBANDS = -776.05760261
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.80696497 eV
energy without entropy = -136.83371668 energy(sigma->0) = -136.81588221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1449845E+01 (-0.4748314E+00)
number of electron 64.0000012 magnetization
augmentation part 0.4628638 magnetization
Broyden mixing:
rms(total) = 0.60142E+00 rms(broyden)= 0.60122E+00
rms(prec ) = 0.66368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
1.2575 1.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3404.86626025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.10224354
PAW double counting = 5298.07156344 -5199.85307681
entropy T*S EENTRO = 0.02455205
eigenvalues EBANDS = -733.82666975
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.35712035 eV
energy without entropy = -135.38167240 energy(sigma->0) = -135.36530436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6288623E+00 (-0.9175842E-01)
number of electron 64.0000013 magnetization
augmentation part 0.4930768 magnetization
Broyden mixing:
rms(total) = 0.21047E+00 rms(broyden)= 0.21045E+00
rms(prec ) = 0.25082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
2.2269 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3425.50654543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.96293422
PAW double counting = 6189.99957607 -6091.98011439
entropy T*S EENTRO = 0.02025664
eigenvalues EBANDS = -714.21489263
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.72825809 eV
energy without entropy = -134.74851473 energy(sigma->0) = -134.73501030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1552791E+00 (-0.2956768E-01)
number of electron 64.0000013 magnetization
augmentation part 0.4993283 magnetization
Broyden mixing:
rms(total) = 0.59749E-01 rms(broyden)= 0.59703E-01
rms(prec ) = 0.95047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
2.2112 1.1571 1.1571 0.9697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3446.89424104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.46090619
PAW double counting = 6651.95913026 -6554.07573415
entropy T*S EENTRO = 0.01798958
eigenvalues EBANDS = -694.03155729
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57297902 eV
energy without entropy = -134.59096860 energy(sigma->0) = -134.57897555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1941913E-01 (-0.4889179E-02)
number of electron 64.0000014 magnetization
augmentation part 0.4933743 magnetization
Broyden mixing:
rms(total) = 0.39941E-01 rms(broyden)= 0.39922E-01
rms(prec ) = 0.68075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
1.9878 1.9878 0.9522 1.1706 1.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3453.92252276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.73702440
PAW double counting = 6650.55098929 -6552.66137231
entropy T*S EENTRO = 0.01714061
eigenvalues EBANDS = -687.26534655
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55355989 eV
energy without entropy = -134.57070050 energy(sigma->0) = -134.55927343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.8784209E-02 (-0.9704247E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4924148 magnetization
Broyden mixing:
rms(total) = 0.17466E-01 rms(broyden)= 0.17462E-01
rms(prec ) = 0.42984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
2.5019 2.5019 1.0116 1.0116 1.1294 1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3459.35962808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.88255480
PAW double counting = 6612.54349630 -6514.62081487
entropy T*S EENTRO = 0.01853609
eigenvalues EBANDS = -681.99944736
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54477568 eV
energy without entropy = -134.56331177 energy(sigma->0) = -134.55095438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.5331635E-02 (-0.8014258E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4923950 magnetization
Broyden mixing:
rms(total) = 0.12668E-01 rms(broyden)= 0.12666E-01
rms(prec ) = 0.27456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
2.9944 2.5915 0.9483 1.2274 1.2274 1.1770 1.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3466.05426570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.09490968
PAW double counting = 6597.62265780 -6499.68190022
entropy T*S EENTRO = 0.01849572
eigenvalues EBANDS = -675.52986875
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53944404 eV
energy without entropy = -134.55793976 energy(sigma->0) = -134.54560928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4851701E-02 (-0.5974156E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4921223 magnetization
Broyden mixing:
rms(total) = 0.99595E-02 rms(broyden)= 0.99561E-02
rms(prec ) = 0.16765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
3.7170 2.3569 2.2658 1.1139 1.1139 0.9395 1.0233 1.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3470.19104909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14240841
PAW double counting = 6568.82971430 -6470.87540583
entropy T*S EENTRO = 0.01730747
eigenvalues EBANDS = -671.45779844
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54429575 eV
energy without entropy = -134.56160322 energy(sigma->0) = -134.55006490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5706145E-02 (-0.2075989E-03)
number of electron 64.0000014 magnetization
augmentation part 0.4928917 magnetization
Broyden mixing:
rms(total) = 0.61018E-02 rms(broyden)= 0.60994E-02
rms(prec ) = 0.99493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
4.8259 2.6224 2.2465 0.9679 0.9679 1.2439 1.2439 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3472.31188736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17892735
PAW double counting = 6575.92707344 -6477.97374656
entropy T*S EENTRO = 0.01770220
eigenvalues EBANDS = -669.37859839
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55000189 eV
energy without entropy = -134.56770409 energy(sigma->0) = -134.55590263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5080326E-02 (-0.1674751E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4930752 magnetization
Broyden mixing:
rms(total) = 0.49145E-02 rms(broyden)= 0.49104E-02
rms(prec ) = 0.71576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
5.6277 2.5719 2.3085 1.2243 1.2243 1.1819 0.9756 0.9756 1.0553 1.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.20091066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17614002
PAW double counting = 6575.36044800 -6477.40789204
entropy T*S EENTRO = 0.01840282
eigenvalues EBANDS = -668.49179779
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55508222 eV
energy without entropy = -134.57348503 energy(sigma->0) = -134.56121649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2988027E-02 (-0.3557662E-04)
number of electron 64.0000013 magnetization
augmentation part 0.4929134 magnetization
Broyden mixing:
rms(total) = 0.28204E-02 rms(broyden)= 0.28195E-02
rms(prec ) = 0.46162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9405
6.4723 2.9919 2.3434 2.0401 1.2394 1.2394 1.0758 1.0758 1.0374 0.9152
0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.33290169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16864192
PAW double counting = 6579.43927681 -6481.48668224
entropy T*S EENTRO = 0.01807681
eigenvalues EBANDS = -668.35500928
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55807024 eV
energy without entropy = -134.57614705 energy(sigma->0) = -134.56409585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3965928E-02 (-0.5286004E-04)
number of electron 64.0000014 magnetization
augmentation part 0.4928491 magnetization
Broyden mixing:
rms(total) = 0.14601E-02 rms(broyden)= 0.14593E-02
rms(prec ) = 0.24195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9839
7.1637 3.4692 2.4309 2.2838 1.0420 1.0420 1.1865 1.1865 1.0560 0.9397
1.0032 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.45785808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15697724
PAW double counting = 6583.52072706 -6485.56872088
entropy T*S EENTRO = 0.01800539
eigenvalues EBANDS = -668.22169433
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56203617 eV
energy without entropy = -134.58004156 energy(sigma->0) = -134.56803797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1186678E-02 (-0.9069654E-05)
number of electron 64.0000014 magnetization
augmentation part 0.4926244 magnetization
Broyden mixing:
rms(total) = 0.15083E-02 rms(broyden)= 0.15080E-02
rms(prec ) = 0.20690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0158
7.7143 3.5861 2.3678 2.3678 1.0910 1.0910 1.2095 1.2095 1.3709 1.3709
0.9487 0.9487 0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.54731602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15741530
PAW double counting = 6583.56215852 -6485.61084328
entropy T*S EENTRO = 0.01802194
eigenvalues EBANDS = -668.13318673
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56322285 eV
energy without entropy = -134.58124479 energy(sigma->0) = -134.56923016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8232373E-03 (-0.8612015E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4925335 magnetization
Broyden mixing:
rms(total) = 0.94931E-03 rms(broyden)= 0.94869E-03
rms(prec ) = 0.12617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9934
7.9127 3.8899 2.4824 2.4824 1.7699 1.0763 1.0763 1.2120 1.2120 1.1841
0.9165 0.9165 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.55619377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15637281
PAW double counting = 6580.48550949 -6482.53406698
entropy T*S EENTRO = 0.01813477
eigenvalues EBANDS = -668.12432983
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56404609 eV
energy without entropy = -134.58218086 energy(sigma->0) = -134.57009101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2594122E-03 (-0.1560431E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4926071 magnetization
Broyden mixing:
rms(total) = 0.77833E-03 rms(broyden)= 0.77819E-03
rms(prec ) = 0.97872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0725
8.2611 4.7493 2.8233 2.5208 2.1074 1.0996 1.0996 1.2345 1.2345 1.0976
1.0976 1.0042 0.9151 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.54805177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15563865
PAW double counting = 6579.94889791 -6481.99714228
entropy T*S EENTRO = 0.01812098
eigenvalues EBANDS = -668.13229642
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56430550 eV
energy without entropy = -134.58242648 energy(sigma->0) = -134.57034583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.1894314E-03 (-0.1906779E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4927357 magnetization
Broyden mixing:
rms(total) = 0.50062E-03 rms(broyden)= 0.50027E-03
rms(prec ) = 0.60473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0265
8.4331 5.0198 2.8906 2.4598 2.1067 1.0914 1.0914 1.2208 1.2208 1.0445
1.0445 0.9980 0.9275 0.9275 0.9736 0.9736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.55092130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15583160
PAW double counting = 6579.68727966 -6481.73519764
entropy T*S EENTRO = 0.01809609
eigenvalues EBANDS = -668.13011076
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56449493 eV
energy without entropy = -134.58259102 energy(sigma->0) = -134.57052696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3429817E-04 (-0.3699967E-06)
number of electron 64.0000013 magnetization
augmentation part 0.4927192 magnetization
Broyden mixing:
rms(total) = 0.26844E-03 rms(broyden)= 0.26834E-03
rms(prec ) = 0.34473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0598
8.7062 5.4410 3.0193 2.4527 1.7687 1.6662 1.1591 1.1591 1.0926 1.0926
1.1984 1.1984 1.2541 0.9278 0.9278 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.55585060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15606219
PAW double counting = 6580.00856497 -6482.05661089
entropy T*S EENTRO = 0.01806974
eigenvalues EBANDS = -668.12529207
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56452923 eV
energy without entropy = -134.58259897 energy(sigma->0) = -134.57055248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.6088911E-04 (-0.5398643E-06)
number of electron 64.0000013 magnetization
augmentation part 0.4926643 magnetization
Broyden mixing:
rms(total) = 0.22197E-03 rms(broyden)= 0.22184E-03
rms(prec ) = 0.26147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0926
8.8266 5.9330 3.1721 2.6615 2.2901 2.2901 1.0779 1.0779 1.0579 1.0579
1.2055 1.2055 0.9843 0.9843 1.0226 0.9017 0.9593 0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.56361446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15623227
PAW double counting = 6580.53131769 -6482.57946855
entropy T*S EENTRO = 0.01805639
eigenvalues EBANDS = -668.11764088
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56459012 eV
energy without entropy = -134.58264651 energy(sigma->0) = -134.57060891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1966927E-04 (-0.2001785E-06)
number of electron 64.0000013 magnetization
augmentation part 0.4926497 magnetization
Broyden mixing:
rms(total) = 0.24690E-03 rms(broyden)= 0.24687E-03
rms(prec ) = 0.27868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0986
8.8880 6.2737 3.4734 2.6496 2.3804 1.8533 1.2845 1.2845 1.1216 1.1216
1.1804 1.1804 1.1914 1.1914 1.1031 0.9402 0.9402 0.9079 0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.56282979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15614088
PAW double counting = 6580.63336359 -6482.68148410
entropy T*S EENTRO = 0.01805580
eigenvalues EBANDS = -668.11838360
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56460979 eV
energy without entropy = -134.58266559 energy(sigma->0) = -134.57062839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.5685981E-05 (-0.1390384E-06)
number of electron 64.0000013 magnetization
augmentation part 0.4926497 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.34453599
-Hartree energ DENC = -3473.55813969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15588848
PAW double counting = 6580.36856141 -6482.41657812
entropy T*S EENTRO = 0.01807034
eigenvalues EBANDS = -668.12294532
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56461547 eV
energy without entropy = -134.58268582 energy(sigma->0) = -134.57063892
--------------------------------------------------------------------------------------------------------
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 -72.3782 2 -71.9165 3 -72.1320 4 -93.2893 5 -92.9508
6 -93.0365 7 -92.7286 8 -92.6684 9 -92.5992 10 -80.1803
11 -40.1486 12 -40.0788 13 -40.1817 14 -40.0346 15 -40.0456
16 -40.1549 17 -40.2929 18 -40.1707 19 -44.5002 20 -39.6623
21 -39.6710 22 -39.9251 23 -39.8189 24 -39.7938 25 -39.7002
26 -39.7750 27 -39.7593 28 -42.8572 29 -42.7316
E-fermi : -5.0574 XC(G=0): -1.8717 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5453 2.00000
2 -20.3168 2.00000
3 -20.1300 2.00000
4 -19.5687 2.00000
5 -13.5516 2.00000
6 -13.0066 2.00000
7 -12.7340 2.00000
8 -12.6687 2.00000
9 -12.1834 2.00000
10 -11.3561 2.00000
11 -11.1779 2.00000
12 -10.7537 2.00000
13 -9.3645 2.00000
14 -9.2806 2.00000
15 -9.0816 2.00000
16 -8.8757 2.00000
17 -8.7309 2.00000
18 -8.3950 2.00000
19 -8.2040 2.00000
20 -8.0009 2.00000
21 -7.8194 2.00000
22 -7.6408 2.00000
23 -7.4229 2.00000
24 -7.3026 2.00000
25 -7.2532 2.00000
26 -7.2279 2.00000
27 -7.1516 2.00000
28 -6.9672 2.00000
29 -6.8867 2.00000
30 -5.8172 2.00000
31 -5.4303 2.02417
32 -5.2160 1.97625
33 -0.5928 -0.00000
34 -0.3205 -0.00000
35 -0.0670 -0.00000
36 0.0635 -0.00000
37 0.1932 -0.00000
38 0.4242 0.00000
39 0.5059 0.00000
40 0.6820 0.00000
41 0.7030 0.00000
42 0.7858 0.00000
43 0.8836 0.00000
44 0.9166 0.00000
45 1.0432 0.00000
46 1.1301 0.00000
47 1.2002 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5452 2.00000
2 -20.3167 2.00000
3 -20.1300 2.00000
4 -19.5687 2.00000
5 -13.5515 2.00000
6 -13.0066 2.00000
7 -12.7340 2.00000
8 -12.6687 2.00000
9 -12.1832 2.00000
10 -11.3559 2.00000
11 -11.1777 2.00000
12 -10.7536 2.00000
13 -9.3644 2.00000
14 -9.2805 2.00000
15 -9.0816 2.00000
16 -8.8757 2.00000
17 -8.7308 2.00000
18 -8.3949 2.00000
19 -8.2040 2.00000
20 -8.0008 2.00000
21 -7.8195 2.00000
22 -7.6408 2.00000
23 -7.4227 2.00000
24 -7.3025 2.00000
25 -7.2531 2.00000
26 -7.2277 2.00000
27 -7.1515 2.00000
28 -6.9671 2.00000
29 -6.8867 2.00000
30 -5.8171 2.00000
31 -5.4300 2.02429
32 -5.2158 1.97581
33 -0.5996 -0.00000
34 -0.2369 -0.00000
35 -0.0521 -0.00000
36 0.1032 -0.00000
37 0.1401 -0.00000
38 0.4509 0.00000
39 0.4896 0.00000
40 0.6894 0.00000
41 0.7646 0.00000
42 0.7971 0.00000
43 0.8839 0.00000
44 0.9034 0.00000
45 0.9739 0.00000
46 1.0234 0.00000
47 1.1288 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5452 2.00000
2 -20.3167 2.00000
3 -20.1300 2.00000
4 -19.5687 2.00000
5 -13.5514 2.00000
6 -13.0065 2.00000
7 -12.7340 2.00000
8 -12.6687 2.00000
9 -12.1833 2.00000
10 -11.3560 2.00000
11 -11.1777 2.00000
12 -10.7536 2.00000
13 -9.3644 2.00000
14 -9.2806 2.00000
15 -9.0816 2.00000
16 -8.8756 2.00000
17 -8.7308 2.00000
18 -8.3949 2.00000
19 -8.2040 2.00000
20 -8.0008 2.00000
21 -7.8193 2.00000
22 -7.6408 2.00000
23 -7.4228 2.00000
24 -7.3026 2.00000
25 -7.2532 2.00000
26 -7.2279 2.00000
27 -7.1516 2.00000
28 -6.9672 2.00000
29 -6.8866 2.00000
30 -5.8168 2.00000
31 -5.4297 2.02436
32 -5.2157 1.97554
33 -0.6008 -0.00000
34 -0.3072 -0.00000
35 -0.0034 -0.00000
36 0.1047 -0.00000
37 0.2145 -0.00000
38 0.3749 0.00000
39 0.5380 0.00000
40 0.5845 0.00000
41 0.7122 0.00000
42 0.7325 0.00000
43 0.8624 0.00000
44 1.0043 0.00000
45 1.0264 0.00000
46 1.1359 0.00000
47 1.1629 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5451 2.00000
2 -20.3167 2.00000
3 -20.1300 2.00000
4 -19.5687 2.00000
5 -13.5514 2.00000
6 -13.0065 2.00000
7 -12.7339 2.00000
8 -12.6686 2.00000
9 -12.1832 2.00000
10 -11.3558 2.00000
11 -11.1776 2.00000
12 -10.7534 2.00000
13 -9.3643 2.00000
14 -9.2804 2.00000
15 -9.0815 2.00000
16 -8.8755 2.00000
17 -8.7307 2.00000
18 -8.3949 2.00000
19 -8.2038 2.00000
20 -8.0008 2.00000
21 -7.8194 2.00000
22 -7.6409 2.00000
23 -7.4226 2.00000
24 -7.3024 2.00000
25 -7.2531 2.00000
26 -7.2278 2.00000
27 -7.1516 2.00000
28 -6.9671 2.00000
29 -6.8866 2.00000
30 -5.8168 2.00000
31 -5.4296 2.02440
32 -5.2155 1.97517
33 -0.6064 -0.00000
34 -0.2392 -0.00000
35 0.0001 -0.00000
36 0.1541 -0.00000
37 0.2060 -0.00000
38 0.4217 0.00000
39 0.5018 0.00000
40 0.6015 0.00000
41 0.7141 0.00000
42 0.8156 0.00000
43 0.8671 0.00000
44 0.9394 0.00000
45 1.0096 0.00000
46 1.0189 0.00000
47 1.0707 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
13.793 16.560 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.560 19.884 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.144 -0.002 -0.001 -9.865 -0.004 -0.001
-0.000 -0.000 -0.002 -7.095 -0.008 -0.004 -9.789 -0.013
-0.000 -0.000 -0.001 -0.008 -7.143 -0.001 -0.013 -9.865
0.001 0.001 -9.865 -0.004 -0.001 -12.967 -0.006 -0.002
0.000 0.000 -0.004 -9.789 -0.013 -0.006 -12.848 -0.020
-0.000 -0.000 -0.001 -0.013 -9.865 -0.002 -0.020 -12.966
total augmentation occupancy for first ion, spin component: 1
7.504 -3.431 -0.023 -0.002 0.015 0.005 -0.001 -0.006
-3.431 1.646 0.030 0.005 -0.009 -0.004 0.001 0.004
-0.023 0.030 2.358 0.013 0.022 -0.432 -0.008 -0.006
-0.002 0.005 0.013 2.058 0.054 -0.008 -0.243 -0.033
0.015 -0.009 0.022 0.054 2.350 -0.006 -0.033 -0.430
0.005 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 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 2167.36508 -212.49758 -221.52487 195.12190 -66.67757 15.97691
Hartree 2509.20331 496.47010 467.89334 103.99682 -51.35789 8.57178
E(xc) -230.17402 -230.82825 -230.75686 0.20048 -0.02052 0.12264
Local -5316.61580 -938.03345 -899.89179 -295.65577 118.51142 -19.57197
n-local 108.60227 106.59448 104.37808 1.29339 0.61841 0.26486
augment -20.32306 -20.07272 -20.90348 0.08019 0.22233 -0.26574
Kinetic 772.84304 789.58720 792.06253 -5.00314 -1.31507 -5.17670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6298841 -3.3109300 -3.2737570 0.0338709 -0.0189093 -0.0782139
in kB -2.6924621 -2.4558782 -2.4283052 0.0251237 -0.0140260 -0.0580151
external PRESSURE = -2.5255485 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
-----------------------------------------------------------------------------------------------
0.488E+02 0.225E+02 -.180E+02 -.488E+02 -.211E+02 0.183E+02 0.120E-01 -.139E+01 -.326E+00 -.138E-03 0.162E-03 0.735E-05
-.454E+02 -.899E+01 -.274E+02 0.446E+02 0.945E+01 0.263E+02 0.803E+00 -.462E+00 0.120E+01 0.228E-03 0.289E-03 -.259E-03
0.410E+02 0.388E+02 0.629E+02 -.343E+02 -.390E+02 -.563E+02 -.646E+01 0.869E-01 -.664E+01 -.236E-03 -.241E-03 -.199E-03
0.216E+02 -.933E+02 -.100E+03 -.221E+02 0.944E+02 0.103E+03 0.452E+00 -.122E+01 -.217E+01 -.109E-02 -.220E-03 0.655E-03
0.111E+03 -.423E+01 0.209E+02 -.113E+03 0.465E+01 -.212E+02 0.243E+01 -.417E+00 0.319E+00 0.222E-03 0.383E-04 0.192E-04
-.172E+02 0.137E+03 -.134E+02 0.178E+02 -.139E+03 0.135E+02 -.553E+00 0.202E+01 -.162E+00 -.202E-03 0.122E-03 0.341E-04
-.630E+02 0.158E+01 0.120E+03 0.629E+02 -.187E+01 -.122E+03 -.725E-01 0.252E+00 0.214E+01 0.800E-03 0.229E-03 0.427E-03
-.981E+02 -.599E+02 -.341E+02 0.100E+03 0.606E+02 0.343E+02 -.189E+01 -.634E+00 -.194E+00 -.421E-03 -.212E-03 -.102E-03
0.357E+02 0.478E+02 -.124E+03 -.363E+02 -.485E+02 0.127E+03 0.619E+00 0.675E+00 -.240E+01 0.408E-03 0.161E-03 -.258E-03
-.916E+02 -.103E+03 0.800E+02 0.126E+03 0.967E+02 -.670E+02 -.347E+02 0.592E+01 -.130E+02 -.170E-02 0.307E-03 -.730E-03
0.213E+02 -.460E+02 -.138E+02 -.231E+02 0.485E+02 0.142E+02 0.182E+01 -.250E+01 -.357E+00 -.468E-04 -.312E-04 0.997E-05
-.178E+02 -.749E+01 -.464E+02 0.197E+02 0.702E+01 0.489E+02 -.189E+01 0.472E+00 -.251E+01 -.893E-04 0.433E-05 0.488E-04
0.205E+02 -.369E+02 0.407E+01 -.212E+02 0.399E+02 -.414E+01 0.784E+00 -.299E+01 0.652E-01 0.337E-04 -.795E-05 -.887E-06
0.228E+02 0.176E+02 -.263E+02 -.244E+02 -.190E+02 0.286E+02 0.161E+01 0.142E+01 -.223E+01 0.273E-04 0.997E-05 -.105E-04
0.187E+02 0.154E+02 0.373E+02 -.195E+02 -.167E+02 -.400E+02 0.770E+00 0.129E+01 0.267E+01 0.915E-05 0.186E-04 0.380E-04
-.153E+02 0.275E+02 0.284E+02 0.172E+02 -.280E+02 -.308E+02 -.191E+01 0.511E+00 0.233E+01 -.468E-04 -.210E-04 0.119E-04
0.224E+02 0.409E+02 0.643E+00 -.247E+02 -.429E+02 -.823E+00 0.232E+01 0.202E+01 0.188E+00 0.118E-04 0.226E-04 0.149E-04
-.138E+02 0.236E+02 -.363E+02 0.153E+02 -.240E+02 0.389E+02 -.154E+01 0.448E+00 -.264E+01 -.400E-04 -.274E-04 0.201E-05
0.256E+02 -.386E+02 0.964E+02 -.283E+02 0.408E+02 -.104E+03 0.271E+01 -.222E+01 0.747E+01 -.404E-03 0.224E-03 -.707E-03
-.132E+02 -.341E+02 0.358E+02 0.139E+02 0.366E+02 -.373E+02 -.754E+00 -.253E+01 0.158E+01 0.653E-04 0.117E-04 -.102E-04
-.221E+02 0.354E+02 0.312E+02 0.233E+02 -.378E+02 -.326E+02 -.128E+01 0.244E+01 0.134E+01 0.666E-04 0.120E-04 -.261E-04
-.228E+02 -.157E+02 0.281E+02 0.242E+02 0.163E+02 -.307E+02 -.137E+01 -.576E+00 0.264E+01 0.506E-05 -.807E-06 -.285E-04
-.253E+02 0.168E+02 -.255E+02 0.271E+02 -.187E+02 0.272E+02 -.180E+01 0.186E+01 -.165E+01 0.210E-04 -.102E-04 0.190E-04
-.660E+01 -.397E+02 -.224E+02 0.633E+01 0.424E+02 0.239E+02 0.264E+00 -.263E+01 -.151E+01 0.725E-05 0.491E-06 0.271E-04
0.253E+02 -.157E+02 -.272E+02 -.279E+02 0.173E+02 0.276E+02 0.257E+01 -.161E+01 -.443E+00 -.736E-05 0.287E-04 0.505E-04
-.139E+02 0.356E+01 -.446E+02 0.156E+02 -.332E+01 0.472E+02 -.168E+01 -.240E+00 -.250E+01 0.326E-04 0.815E-05 0.483E-04
0.728E+01 0.445E+02 -.139E+02 -.804E+01 -.474E+02 0.136E+02 0.757E+00 0.294E+01 0.370E+00 0.509E-05 -.204E-04 0.303E-04
0.291E+02 0.722E+02 0.395E+02 -.318E+02 -.784E+02 -.423E+02 0.267E+01 0.619E+01 0.274E+01 -.140E-03 -.303E-03 -.157E-03
0.452E+02 -.460E+02 0.354E+01 -.505E+02 0.513E+02 -.263E+01 0.519E+01 -.515E+01 -.889E+00 -.199E-03 0.193E-03 0.116E-04
-----------------------------------------------------------------------------------------------
0.301E+02 -.398E+01 0.146E+02 0.284E-13 -.426E-13 0.204E-13 -.301E+02 0.396E+01 -.146E+02 -.281E-02 0.746E-03 -.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.02398 5.70233 6.26337 0.024658 0.046213 0.004253
11.46853 5.73979 6.58394 0.006301 0.007119 0.046203
9.18465 5.23081 4.98878 0.251170 -0.093892 -0.016241
5.05828 7.08230 6.50390 -0.063151 -0.031897 0.095377
2.29745 5.83017 5.97388 0.003541 0.002098 -0.013469
4.69926 4.08210 6.32192 0.010624 -0.012197 0.008656
10.87851 5.53234 4.94985 -0.127204 -0.042453 -0.004073
13.01672 6.47395 6.91291 -0.023884 0.009116 -0.029864
10.50143 5.13220 7.91228 -0.002017 0.018428 -0.028606
6.15117 7.31514 5.27225 0.081365 -0.012908 -0.090281
4.17705 8.27637 6.66689 0.016829 -0.026510 0.003927
5.94330 6.85196 7.67904 -0.016581 0.001082 -0.024650
1.93342 7.27634 5.94105 0.000485 0.004520 -0.005605
1.53052 5.14292 7.05445 0.002147 0.000481 -0.003545
1.93176 5.19823 4.66906 -0.001858 0.002050 0.006585
5.63357 3.83419 5.18232 0.002331 -0.005349 -0.001287
3.56055 3.11992 6.22768 0.006363 -0.002129 0.008503
5.44383 3.86829 7.59907 -0.004673 0.001465 -0.014750
5.80397 7.57570 4.40309 0.020383 -0.009325 0.023015
11.24992 6.76509 4.19259 0.007760 0.018030 -0.013057
11.49241 4.33546 4.29579 -0.020134 0.008413 -0.000368
13.68774 6.74657 5.60248 -0.003532 -0.002274 0.016428
13.89173 5.56815 7.71521 -0.005753 -0.011866 0.010273
12.88471 7.76378 7.65812 -0.002999 0.003844 0.003438
9.25166 5.91950 8.13077 0.000369 -0.000851 -0.004156
11.35055 5.26348 9.13863 0.005745 0.001235 0.003992
10.13783 3.69553 7.73116 0.003747 -0.008422 0.001913
8.81044 4.37135 4.60095 -0.039137 -0.001720 -0.006527
8.47159 5.94165 5.10563 -0.132894 0.137698 0.023913
-----------------------------------------------------------------------------------
total drift: -0.012682 -0.020997 -0.007451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5646154732 eV
energy without entropy= -134.5826858151 energy(sigma->0) = -134.57063892
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.197 0.006 3.173
3 0.956 2.251 0.013 3.221
4 0.680 0.969 0.262 1.912
5 0.693 0.988 0.167 1.848
6 0.692 0.992 0.164 1.849
7 0.678 0.981 0.239 1.898
8 0.691 0.992 0.169 1.852
9 0.690 0.986 0.168 1.845
10 1.246 2.941 0.010 4.198
11 0.151 0.001 0.000 0.152
12 0.151 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 0.152 0.001 0.000 0.152
21 0.151 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 0.150 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 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 11.15 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. 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): 148.693
User time (sec): 147.573
System time (sec): 1.120
Elapsed time (sec): 148.796
Maximum memory used (kb): 1196252.
Average memory used (kb): N/A
Minor page faults: 167102
Major page faults: 0
Voluntary context switches: 2251