./neb0_image00_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 21:32:32
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 0.251 0.488 0.523- 4 1.74 5 1.76 6 1.76
2 0.781 0.466 0.547- 8 1.74 9 1.75 7 1.75
3 0.629 0.424 0.414- 28 1.02 29 1.02 7 1.71
4 0.319 0.603 0.544- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.135 0.499 0.499- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.296 0.353 0.528- 18 1.49 16 1.49 17 1.49 1 1.76
7 0.742 0.449 0.411- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.884 0.527 0.574- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.717 0.415 0.658- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.392 0.623 0.441- 19 0.97 4 1.67
11 0.261 0.703 0.557- 4 1.49
12 0.379 0.584 0.641- 4 1.49
13 0.111 0.620 0.497- 5 1.49
14 0.084 0.442 0.590- 5 1.49
15 0.111 0.446 0.391- 5 1.49
16 0.358 0.333 0.433- 6 1.49
17 0.220 0.273 0.520- 6 1.49
18 0.345 0.336 0.635- 6 1.49
19 0.369 0.645 0.368- 10 0.97
20 0.767 0.552 0.348- 7 1.50
21 0.783 0.349 0.357- 7 1.50
22 0.929 0.550 0.465- 8 1.50
23 0.943 0.452 0.642- 8 1.50
24 0.876 0.635 0.637- 8 1.50
25 0.633 0.481 0.676- 9 1.49
26 0.773 0.426 0.760- 9 1.50
27 0.692 0.296 0.643- 9 1.49
28 0.604 0.352 0.382- 3 1.02
29 0.581 0.483 0.424- 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)
0.250578430 0.488410560 0.523410650
0.781184750 0.466013140 0.547298600
0.629183390 0.423504280 0.414257900
0.319236000 0.603288440 0.544023680
0.135393890 0.498956210 0.499377240
0.295579080 0.353221550 0.528477830
0.741657860 0.448599530 0.410979350
0.884335410 0.527248290 0.574482460
0.716677580 0.415474740 0.657788710
0.392234410 0.622944080 0.440826340
0.260759810 0.702880300 0.557022600
0.378506330 0.584154470 0.641487340
0.111149180 0.619521440 0.496700340
0.084239410 0.441682000 0.589545010
0.111056300 0.446334640 0.390648230
0.357814580 0.332708400 0.433431750
0.219570670 0.273122660 0.520489960
0.345190320 0.335506430 0.634872520
0.369176720 0.644500420 0.368330720
0.766561540 0.551558850 0.347881520
0.782817930 0.348988900 0.356505170
0.929068340 0.549943720 0.465389220
0.942770560 0.451693190 0.641511490
0.875547870 0.634747830 0.636733460
0.633324380 0.481029940 0.676137760
0.773287800 0.426358560 0.760126210
0.692381550 0.295637410 0.642771750
0.604014710 0.351945500 0.381915170
0.581135140 0.482992840 0.423997590
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)
0.25057843 0.48841056 0.52341065
0.78118475 0.46601314 0.54729860
0.62918339 0.42350428 0.41425790
0.31923600 0.60328844 0.54402368
0.13539389 0.49895621 0.49937724
0.29557908 0.35322155 0.52847783
0.74165786 0.44859953 0.41097935
0.88433541 0.52724829 0.57448246
0.71667758 0.41547474 0.65778871
0.39223441 0.62294408 0.44082634
0.26075981 0.70288030 0.55702260
0.37850633 0.58415447 0.64148734
0.11114918 0.61952144 0.49670034
0.08423941 0.44168200 0.58954501
0.11105630 0.44633464 0.39064823
0.35781458 0.33270840 0.43343175
0.21957067 0.27312266 0.52048996
0.34519032 0.33550643 0.63487252
0.36917672 0.64450042 0.36833072
0.76656154 0.55155885 0.34788152
0.78281793 0.34898890 0.35650517
0.92906834 0.54994372 0.46538922
0.94277056 0.45169319 0.64151149
0.87554787 0.63474783 0.63673346
0.63332438 0.48102994 0.67613776
0.77328780 0.42635856 0.76012621
0.69238155 0.29563741 0.64277175
0.60401471 0.35194550 0.38191517
0.58113514 0.48299284 0.42399759
position of ions in cartesian coordinates (Angst):
3.75867645 5.86092672 6.28092780
11.71777125 5.59215768 6.56758320
9.43775085 5.08205136 4.97109480
4.78854000 7.23946128 6.52828416
2.03090835 5.98747452 5.99252688
4.43368620 4.23865860 6.34173396
11.12486790 5.38319436 4.93175220
13.26503115 6.32697948 6.89378952
10.75016370 4.98569688 7.89346452
5.88351615 7.47532896 5.28991608
3.91139715 8.43456360 6.68427120
5.67759495 7.00985364 7.69784808
1.66723770 7.43425728 5.96040408
1.26359115 5.30018400 7.07454012
1.66584450 5.35601568 4.68777876
5.36721870 3.99250080 5.20118100
3.29356005 3.27747192 6.24587952
5.17785480 4.02607716 7.61847024
5.53765080 7.73400504 4.41996864
11.49842310 6.61870620 4.17457824
11.74226895 4.18786680 4.27806204
13.93602510 6.59932464 5.58467064
14.14155840 5.42031828 7.69813788
13.13321805 7.61697396 7.64080152
9.49986570 5.77235928 8.11365312
11.59931700 5.11630272 9.12151452
10.38572325 3.54764892 7.71326100
9.06022065 4.22334600 4.58298204
8.71702710 5.79591408 5.08797108
--------------------------------------------------------------------------------------------------------
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 411360. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3193. 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 2442
Maximum index for augmentation-charges 4339 (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) : 0.4129112E+03 (-0.1581768E+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 = 1679.89725526
-Hartree energ DENC = -3193.65793753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56260514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00303244
eigenvalues EBANDS = -333.55302971
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.91124228 eV
energy without entropy = 412.91427472 energy(sigma->0) = 412.91225309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4228953E+03 (-0.4055414E+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 = 1679.89725526
-Hartree energ DENC = -3193.65793753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56260514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01402373
eigenvalues EBANDS = -756.46534590
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.98401775 eV
energy without entropy = -9.99804148 energy(sigma->0) = -9.98869233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1303069E+03 (-0.1295931E+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 = 1679.89725526
-Hartree energ DENC = -3193.65793753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56260514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01198399
eigenvalues EBANDS = -886.77015737
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.29086895 eV
energy without entropy = -140.30285295 energy(sigma->0) = -140.29486362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8613363E+01 (-0.8594335E+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 = 1679.89725526
-Hartree energ DENC = -3193.65793753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56260514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01616538
eigenvalues EBANDS = -895.38770162
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.90423181 eV
energy without entropy = -148.92039719 energy(sigma->0) = -148.90962027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2337697E+00 (-0.2336624E+00)
number of electron 64.0000066 magnetization
augmentation part 1.0311577 magnetization
Broyden mixing:
rms(total) = 0.24778E+01 rms(broyden)= 0.24766E+01
rms(prec ) = 0.27923E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3193.65793753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56260514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01642921
eigenvalues EBANDS = -895.62173511
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.13800147 eV
energy without entropy = -149.15443069 energy(sigma->0) = -149.14347788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1243886E+02 (-0.3773090E+01)
number of electron 64.0000060 magnetization
augmentation part 0.5856137 magnetization
Broyden mixing:
rms(total) = 0.13097E+01 rms(broyden)= 0.13095E+01
rms(prec ) = 0.14018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
1.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3307.63265176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.40426941
PAW double counting = 3163.00176668 -3064.30296620
entropy T*S EENTRO = 0.02518466
eigenvalues EBANDS = -775.73799144
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.69914195 eV
energy without entropy = -136.72432661 energy(sigma->0) = -136.70753684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1423544E+01 (-0.4945126E+00)
number of electron 64.0000060 magnetization
augmentation part 0.4592367 magnetization
Broyden mixing:
rms(total) = 0.60357E+00 rms(broyden)= 0.60336E+00
rms(prec ) = 0.66599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
1.3243 1.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3352.02019721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.14261612
PAW double counting = 5302.37739447 -5204.15955517
entropy T*S EENTRO = 0.02240818
eigenvalues EBANDS = -733.18151153
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.27559844 eV
energy without entropy = -135.29800663 energy(sigma->0) = -135.28306784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.6318430E+00 (-0.9144305E-01)
number of electron 64.0000059 magnetization
augmentation part 0.4905744 magnetization
Broyden mixing:
rms(total) = 0.20971E+00 rms(broyden)= 0.20969E+00
rms(prec ) = 0.25031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.2293 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3372.26216458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.96063612
PAW double counting = 6183.51855664 -6085.49204633
entropy T*S EENTRO = 0.01890362
eigenvalues EBANDS = -713.93088762
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.64375545 eV
energy without entropy = -134.66265907 energy(sigma->0) = -134.65005665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1581815E+00 (-0.2948030E-01)
number of electron 64.0000058 magnetization
augmentation part 0.4964161 magnetization
Broyden mixing:
rms(total) = 0.59081E-01 rms(broyden)= 0.59033E-01
rms(prec ) = 0.94117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
2.2094 1.1705 1.1705 1.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3394.14578261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.48258868
PAW double counting = 6643.99563139 -6546.10648765
entropy T*S EENTRO = 0.01620692
eigenvalues EBANDS = -693.27097733
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48557390 eV
energy without entropy = -134.50178082 energy(sigma->0) = -134.49097620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2019776E-01 (-0.5739084E-02)
number of electron 64.0000058 magnetization
augmentation part 0.4898288 magnetization
Broyden mixing:
rms(total) = 0.39352E-01 rms(broyden)= 0.39335E-01
rms(prec ) = 0.65953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
2.0575 2.0575 0.9644 1.1787 1.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3401.92201921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.78482337
PAW double counting = 6640.54034179 -6542.64308883
entropy T*S EENTRO = 0.01433150
eigenvalues EBANDS = -685.78301147
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46537614 eV
energy without entropy = -134.47970764 energy(sigma->0) = -134.47015331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.7379270E-02 (-0.1014157E-02)
number of electron 64.0000058 magnetization
augmentation part 0.4895063 magnetization
Broyden mixing:
rms(total) = 0.18348E-01 rms(broyden)= 0.18345E-01
rms(prec ) = 0.41982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.3986 2.3986 1.0410 1.0410 1.1369 1.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3406.95353332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.91505048
PAW double counting = 6599.95591738 -6502.02489359
entropy T*S EENTRO = 0.01449249
eigenvalues EBANDS = -680.90827701
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.45799687 eV
energy without entropy = -134.47248936 energy(sigma->0) = -134.46282770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3510784E-02 (-0.6930444E-03)
number of electron 64.0000058 magnetization
augmentation part 0.4898500 magnetization
Broyden mixing:
rms(total) = 0.12060E-01 rms(broyden)= 0.12058E-01
rms(prec ) = 0.27571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
3.0270 2.5020 0.9227 1.1820 1.1820 1.1935 1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3412.78204160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.10467324
PAW double counting = 6590.99406069 -6493.04965731
entropy T*S EENTRO = 0.01459729
eigenvalues EBANDS = -675.27936509
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.45448609 eV
energy without entropy = -134.46908338 energy(sigma->0) = -134.45935185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2946923E-02 (-0.3051952E-03)
number of electron 64.0000058 magnetization
augmentation part 0.4899517 magnetization
Broyden mixing:
rms(total) = 0.86005E-02 rms(broyden)= 0.85989E-02
rms(prec ) = 0.17392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
4.0879 2.3658 2.3658 1.1320 1.1320 0.9661 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3416.55175716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16153998
PAW double counting = 6567.02356181 -6469.06505274
entropy T*S EENTRO = 0.01419502
eigenvalues EBANDS = -671.58316662
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.45743301 eV
energy without entropy = -134.47162803 energy(sigma->0) = -134.46216469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8072648E-02 (-0.2724239E-03)
number of electron 64.0000058 magnetization
augmentation part 0.4902218 magnetization
Broyden mixing:
rms(total) = 0.48611E-02 rms(broyden)= 0.48596E-02
rms(prec ) = 0.82601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
4.8516 2.6403 2.3286 1.1528 1.1528 1.2134 1.2134 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3419.83915996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20826547
PAW double counting = 6571.49857113 -6473.53892253
entropy T*S EENTRO = 0.01387207
eigenvalues EBANDS = -668.35137855
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46550566 eV
energy without entropy = -134.47937773 energy(sigma->0) = -134.47012969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4981483E-02 (-0.7212389E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4911654 magnetization
Broyden mixing:
rms(total) = 0.42397E-02 rms(broyden)= 0.42384E-02
rms(prec ) = 0.62897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
5.5616 2.7242 2.2275 1.8320 1.1381 1.1381 1.2237 1.0078 1.0078 0.8174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.22336484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19156719
PAW double counting = 6568.91660375 -6470.95739723
entropy T*S EENTRO = 0.01412448
eigenvalues EBANDS = -667.95526719
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47048714 eV
energy without entropy = -134.48461162 energy(sigma->0) = -134.47519530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4311359E-02 (-0.5362144E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4907068 magnetization
Broyden mixing:
rms(total) = 0.29010E-02 rms(broyden)= 0.28999E-02
rms(prec ) = 0.41811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9451
6.5899 2.9765 2.2476 1.9302 1.3085 1.3085 1.1211 1.1211 0.9319 0.9319
0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.56721361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18715673
PAW double counting = 6574.41086629 -6476.45393587
entropy T*S EENTRO = 0.01432595
eigenvalues EBANDS = -667.60924470
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47479850 eV
energy without entropy = -134.48912445 energy(sigma->0) = -134.47957382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1529385E-02 (-0.1547959E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4905401 magnetization
Broyden mixing:
rms(total) = 0.12103E-02 rms(broyden)= 0.12098E-02
rms(prec ) = 0.23199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
7.1285 3.4255 2.4831 2.1740 1.1279 1.1279 1.3420 1.3420 1.1834 0.9570
0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.61235128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18236466
PAW double counting = 6576.61314932 -6478.65594252
entropy T*S EENTRO = 0.01412453
eigenvalues EBANDS = -667.56091930
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47632789 eV
energy without entropy = -134.49045242 energy(sigma->0) = -134.48103607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1737740E-02 (-0.2262119E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4904045 magnetization
Broyden mixing:
rms(total) = 0.17976E-02 rms(broyden)= 0.17969E-02
rms(prec ) = 0.22530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9745
7.5225 3.6494 2.3812 2.3812 1.0842 1.0842 1.2452 1.2452 1.3054 1.1026
0.9260 0.8710 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.69988504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18165947
PAW double counting = 6577.97223663 -6480.01530245
entropy T*S EENTRO = 0.01409618
eigenvalues EBANDS = -667.47411712
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47806563 eV
energy without entropy = -134.49216181 energy(sigma->0) = -134.48276435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3315081E-03 (-0.1685165E-05)
number of electron 64.0000058 magnetization
augmentation part 0.4903699 magnetization
Broyden mixing:
rms(total) = 0.11933E-02 rms(broyden)= 0.11932E-02
rms(prec ) = 0.15564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0601
8.1094 3.8985 2.5278 2.5278 1.6754 1.6754 1.1534 1.1534 1.1677 1.1677
0.9397 0.9397 0.9531 0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.70166897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18053622
PAW double counting = 6576.71138621 -6478.75447790
entropy T*S EENTRO = 0.01417596
eigenvalues EBANDS = -667.47159535
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47839714 eV
energy without entropy = -134.49257310 energy(sigma->0) = -134.48312246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5662625E-03 (-0.1246958E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4905367 magnetization
Broyden mixing:
rms(total) = 0.13144E-02 rms(broyden)= 0.13138E-02
rms(prec ) = 0.15383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0380
8.3716 4.5245 2.7912 2.3647 1.8979 1.1283 1.1283 1.2553 1.2553 1.0576
1.0576 1.0122 1.0122 0.9107 0.8016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.68810211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17935230
PAW double counting = 6574.39407421 -6476.43684548
entropy T*S EENTRO = 0.01428468
eigenvalues EBANDS = -667.48497369
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47896340 eV
energy without entropy = -134.49324808 energy(sigma->0) = -134.48372496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.6106973E-04 (-0.1720448E-05)
number of electron 64.0000058 magnetization
augmentation part 0.4905222 magnetization
Broyden mixing:
rms(total) = 0.77121E-03 rms(broyden)= 0.77102E-03
rms(prec ) = 0.89558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
8.4516 4.7096 2.8260 2.5489 1.9687 1.0654 1.0654 1.2830 1.2830 1.1073
1.1073 1.0290 1.0290 0.9027 0.8610 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.69218498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17955792
PAW double counting = 6574.90578675 -6476.94844196
entropy T*S EENTRO = 0.01421765
eigenvalues EBANDS = -667.48120654
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47902447 eV
energy without entropy = -134.49324211 energy(sigma->0) = -134.48376368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.6610534E-04 (-0.1145672E-05)
number of electron 64.0000058 magnetization
augmentation part 0.4905347 magnetization
Broyden mixing:
rms(total) = 0.34179E-03 rms(broyden)= 0.34159E-03
rms(prec ) = 0.40831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0645
8.6399 5.3676 2.8608 2.5507 2.1017 2.1017 1.1570 1.1570 1.0916 1.0916
1.1660 1.1660 1.1033 0.9235 0.9235 0.9009 0.7939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.68538601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17906373
PAW double counting = 6574.63131800 -6476.67374419
entropy T*S EENTRO = 0.01418797
eigenvalues EBANDS = -667.48777677
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47909057 eV
energy without entropy = -134.49327855 energy(sigma->0) = -134.48381990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4960188E-04 (-0.5129673E-06)
number of electron 64.0000058 magnetization
augmentation part 0.4905149 magnetization
Broyden mixing:
rms(total) = 0.18569E-03 rms(broyden)= 0.18553E-03
rms(prec ) = 0.21758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0530
8.8180 5.9026 3.2261 2.4899 2.1633 1.9375 1.0952 1.0952 1.3191 1.0856
1.0856 1.1294 1.1294 0.8911 0.8911 0.9288 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.69310684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17938028
PAW double counting = 6575.17936059 -6477.22190277
entropy T*S EENTRO = 0.01417113
eigenvalues EBANDS = -667.48028926
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47914018 eV
energy without entropy = -134.49331130 energy(sigma->0) = -134.48386389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1283516E-04 (-0.2480176E-06)
number of electron 64.0000058 magnetization
augmentation part 0.4904890 magnetization
Broyden mixing:
rms(total) = 0.25352E-03 rms(broyden)= 0.25347E-03
rms(prec ) = 0.28684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0775
8.9472 6.0484 3.4340 2.5623 2.2947 1.7503 1.7503 1.1918 1.1918 1.1058
1.1058 1.1975 1.1975 1.2202 0.9635 0.9635 0.8541 0.8473 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.70011088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17972426
PAW double counting = 6575.26150201 -6477.30408945
entropy T*S EENTRO = 0.01416601
eigenvalues EBANDS = -667.47359166
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47915301 eV
energy without entropy = -134.49331902 energy(sigma->0) = -134.48387502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1032811E-04 (-0.1247676E-06)
number of electron 64.0000058 magnetization
augmentation part 0.4904822 magnetization
Broyden mixing:
rms(total) = 0.11231E-03 rms(broyden)= 0.11226E-03
rms(prec ) = 0.12496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0756
9.0608 6.3494 3.7410 2.6782 2.3274 1.7422 1.5628 1.5628 1.1913 1.1913
1.2766 1.2766 1.0828 1.0828 0.9823 0.9823 0.9170 0.8629 0.8629 0.7780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.70300805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17978095
PAW double counting = 6575.16980876 -6477.21247860
entropy T*S EENTRO = 0.01418813
eigenvalues EBANDS = -667.47070125
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47916334 eV
energy without entropy = -134.49335147 energy(sigma->0) = -134.48389272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4138321E-05 (-0.1030730E-06)
number of electron 64.0000058 magnetization
augmentation part 0.4904822 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.70083543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17964179
PAW double counting = 6575.26532535 -6477.30800936
entropy T*S EENTRO = 0.01419276
eigenvalues EBANDS = -667.47272929
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47916748 eV
energy without entropy = -134.49336024 energy(sigma->0) = -134.48389840
--------------------------------------------------------------------------------------------------------
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 -72.3276 2 -71.9370 3 -72.2595 4 -93.2272 5 -92.8999
6 -93.0085 7 -92.7791 8 -92.6934 9 -92.6194 10 -80.0250
11 -40.1093 12 -40.0614 13 -40.1499 14 -40.0036 15 -40.0152
16 -40.1182 17 -40.2653 18 -40.1609 19 -44.3685 20 -39.6740
21 -39.7174 22 -40.0132 23 -39.8164 24 -39.8152 25 -39.7262
26 -39.7827 27 -39.7665 28 -42.9564 29 -42.8332
E-fermi : -5.0765 XC(G=0): -1.8741 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3773 2.00000
2 -20.4105 2.00000
3 -20.0802 2.00000
4 -19.6081 2.00000
5 -13.4625 2.00000
6 -12.9918 2.00000
7 -12.7789 2.00000
8 -12.6979 2.00000
9 -12.1178 2.00000
10 -11.4207 2.00000
11 -11.2411 2.00000
12 -10.6875 2.00000
13 -9.4111 2.00000
14 -9.2829 2.00000
15 -9.0413 2.00000
16 -8.8780 2.00000
17 -8.6513 2.00000
18 -8.4454 2.00000
19 -8.1219 2.00000
20 -8.0519 2.00000
21 -7.7839 2.00000
22 -7.6539 2.00000
23 -7.4216 2.00000
24 -7.2964 2.00000
25 -7.2722 2.00000
26 -7.1903 2.00000
27 -7.0869 2.00000
28 -6.9651 2.00000
29 -6.7891 2.00000
30 -5.7633 2.00001
31 -5.5159 2.00805
32 -5.2415 1.99235
33 -0.5662 -0.00000
34 -0.2999 -0.00000
35 -0.0398 -0.00000
36 0.0371 -0.00000
37 0.1303 -0.00000
38 0.4332 0.00000
39 0.5089 0.00000
40 0.6617 0.00000
41 0.7101 0.00000
42 0.7927 0.00000
43 0.8626 0.00000
44 0.9538 0.00000
45 1.0555 0.00000
46 1.1518 0.00000
47 1.1972 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3772 2.00000
2 -20.4105 2.00000
3 -20.0802 2.00000
4 -19.6081 2.00000
5 -13.4624 2.00000
6 -12.9918 2.00000
7 -12.7789 2.00000
8 -12.6979 2.00000
9 -12.1177 2.00000
10 -11.4204 2.00000
11 -11.2409 2.00000
12 -10.6873 2.00000
13 -9.4111 2.00000
14 -9.2828 2.00000
15 -9.0412 2.00000
16 -8.8780 2.00000
17 -8.6512 2.00000
18 -8.4453 2.00000
19 -8.1218 2.00000
20 -8.0519 2.00000
21 -7.7840 2.00000
22 -7.6539 2.00000
23 -7.4214 2.00000
24 -7.2963 2.00000
25 -7.2722 2.00000
26 -7.1901 2.00000
27 -7.0868 2.00000
28 -6.9649 2.00000
29 -6.7891 2.00000
30 -5.7632 2.00001
31 -5.5156 2.00809
32 -5.2413 1.99191
33 -0.5700 -0.00000
34 -0.2217 -0.00000
35 -0.0336 -0.00000
36 0.0711 -0.00000
37 0.1213 -0.00000
38 0.4471 0.00000
39 0.4873 0.00000
40 0.6618 0.00000
41 0.7378 0.00000
42 0.7934 0.00000
43 0.8876 0.00000
44 0.9279 0.00000
45 0.9755 0.00000
46 1.0197 0.00000
47 1.1199 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3772 2.00000
2 -20.4105 2.00000
3 -20.0802 2.00000
4 -19.6081 2.00000
5 -13.4623 2.00000
6 -12.9918 2.00000
7 -12.7789 2.00000
8 -12.6978 2.00000
9 -12.1177 2.00000
10 -11.4205 2.00000
11 -11.2410 2.00000
12 -10.6874 2.00000
13 -9.4110 2.00000
14 -9.2829 2.00000
15 -9.0412 2.00000
16 -8.8779 2.00000
17 -8.6512 2.00000
18 -8.4453 2.00000
19 -8.1218 2.00000
20 -8.0518 2.00000
21 -7.7838 2.00000
22 -7.6539 2.00000
23 -7.4215 2.00000
24 -7.2964 2.00000
25 -7.2723 2.00000
26 -7.1903 2.00000
27 -7.0870 2.00000
28 -6.9650 2.00000
29 -6.7890 2.00000
30 -5.7629 2.00001
31 -5.5153 2.00813
32 -5.2413 1.99184
33 -0.5726 -0.00000
34 -0.2815 -0.00000
35 0.0089 -0.00000
36 0.0865 -0.00000
37 0.1505 -0.00000
38 0.3637 0.00000
39 0.5321 0.00000
40 0.6014 0.00000
41 0.7006 0.00000
42 0.7461 0.00000
43 0.8865 0.00000
44 0.9785 0.00000
45 1.0235 0.00000
46 1.1580 0.00000
47 1.1819 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3771 2.00000
2 -20.4105 2.00000
3 -20.0801 2.00000
4 -19.6080 2.00000
5 -13.4623 2.00000
6 -12.9918 2.00000
7 -12.7788 2.00000
8 -12.6978 2.00000
9 -12.1176 2.00000
10 -11.4203 2.00000
11 -11.2408 2.00000
12 -10.6872 2.00000
13 -9.4110 2.00000
14 -9.2827 2.00000
15 -9.0412 2.00000
16 -8.8778 2.00000
17 -8.6511 2.00000
18 -8.4453 2.00000
19 -8.1216 2.00000
20 -8.0518 2.00000
21 -7.7840 2.00000
22 -7.6539 2.00000
23 -7.4213 2.00000
24 -7.2963 2.00000
25 -7.2722 2.00000
26 -7.1902 2.00000
27 -7.0869 2.00000
28 -6.9649 2.00000
29 -6.7890 2.00000
30 -5.7629 2.00001
31 -5.5152 2.00815
32 -5.2411 1.99143
33 -0.5758 -0.00000
34 -0.2151 -0.00000
35 0.0048 -0.00000
36 0.0943 -0.00000
37 0.2132 -0.00000
38 0.4130 0.00000
39 0.4983 0.00000
40 0.6071 0.00000
41 0.6806 0.00000
42 0.8347 0.00000
43 0.8472 0.00000
44 0.9465 0.00000
45 1.0038 0.00000
46 1.0185 0.00000
47 1.0801 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
13.787 16.552 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.552 19.874 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 -0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.013
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.013 -9.855
0.000 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
-0.000 -0.000 -0.004 -9.779 -0.013 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.013 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.505 -3.432 -0.018 0.005 0.016 0.003 -0.003 -0.006
-3.432 1.647 0.027 -0.001 -0.010 -0.003 0.002 0.004
-0.018 0.027 2.358 0.014 0.024 -0.432 -0.009 -0.006
0.005 -0.001 0.014 2.058 0.054 -0.009 -0.243 -0.033
0.016 -0.010 0.024 0.054 2.351 -0.006 -0.034 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002
-0.003 0.002 -0.009 -0.243 -0.034 0.003 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 2158.43510 -231.06874 -247.47093 230.54388 -66.30408 7.59263
Hartree 2499.36521 479.85101 441.48419 133.56088 -51.22409 0.64004
E(xc) -230.10108 -230.85825 -230.77352 0.20094 -0.02109 0.10860
Local -5297.64676 -903.18466 -847.63528 -360.43204 118.16466 -3.15272
n-local 108.74423 106.76608 104.45721 1.30924 0.64712 0.29436
augment -20.33416 -20.09380 -20.92382 0.07143 0.21991 -0.26854
Kinetic 773.04787 789.53347 791.89387 -4.99865 -1.43842 -5.27613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0202963 -3.5856059 -3.4989877 0.2556666 0.0440093 -0.0617621
in kB -2.2403010 -2.6596188 -2.5953698 0.1896404 0.0326439 -0.0458120
external PRESSURE = -2.4984299 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
-----------------------------------------------------------------------------------------------
0.344E+02 0.216E+02 -.166E+02 -.345E+02 -.202E+02 0.168E+02 0.352E-01 -.140E+01 -.106E+00 -.561E-04 -.136E-04 0.481E-04
-.319E+02 -.782E+01 -.267E+02 0.311E+02 0.833E+01 0.255E+02 0.723E+00 -.496E+00 0.112E+01 0.412E-05 0.188E-06 0.825E-04
0.618E+02 0.341E+02 0.592E+02 -.553E+02 -.343E+02 -.525E+02 -.679E+01 0.258E+00 -.668E+01 0.384E-03 0.104E-03 0.103E-03
0.923E+01 -.920E+02 -.992E+02 -.978E+01 0.932E+02 0.101E+03 0.664E+00 -.114E+01 -.227E+01 0.226E-03 0.273E-03 -.472E-04
0.963E+02 -.619E+01 0.228E+02 -.987E+02 0.651E+01 -.230E+02 0.249E+01 -.334E+00 0.212E+00 -.294E-03 0.229E-04 -.164E-04
-.271E+02 0.134E+03 -.127E+02 0.277E+02 -.136E+03 0.128E+02 -.606E+00 0.206E+01 -.129E+00 0.809E-04 -.283E-03 0.585E-04
-.528E+02 0.161E+01 0.119E+03 0.528E+02 -.188E+01 -.121E+03 0.148E+00 0.354E+00 0.220E+01 -.482E-04 0.231E-04 -.245E-04
-.839E+02 -.595E+02 -.355E+02 0.858E+02 0.599E+02 0.359E+02 -.191E+01 -.515E+00 -.265E+00 0.679E-04 -.918E-06 0.466E-04
0.451E+02 0.479E+02 -.123E+03 -.457E+02 -.486E+02 0.125E+03 0.579E+00 0.647E+00 -.233E+01 0.237E-04 0.271E-04 0.115E-03
-.114E+03 -.928E+02 0.781E+02 0.149E+03 0.867E+02 -.649E+02 -.349E+02 0.604E+01 -.131E+02 -.474E-05 0.125E-04 0.256E-03
0.194E+02 -.459E+02 -.136E+02 -.212E+02 0.485E+02 0.139E+02 0.182E+01 -.252E+01 -.334E+00 -.421E-05 0.276E-05 0.646E-05
-.210E+02 -.694E+01 -.454E+02 0.229E+02 0.646E+01 0.479E+02 -.191E+01 0.471E+00 -.250E+01 -.562E-05 0.149E-04 -.885E-05
0.177E+02 -.385E+02 0.443E+01 -.184E+02 0.415E+02 -.450E+01 0.781E+00 -.299E+01 0.681E-01 0.394E-05 -.112E-04 0.293E-05
0.174E+02 0.178E+02 -.267E+02 -.189E+02 -.192E+02 0.288E+02 0.161E+01 0.142E+01 -.223E+01 0.989E-06 0.655E-05 -.109E-04
0.156E+02 0.153E+02 0.385E+02 -.164E+02 -.166E+02 -.411E+02 0.770E+00 0.129E+01 0.267E+01 -.104E-04 0.855E-05 0.257E-04
-.179E+02 0.260E+02 0.283E+02 0.198E+02 -.265E+02 -.306E+02 -.191E+01 0.502E+00 0.234E+01 -.195E-04 -.881E-05 0.274E-04
0.204E+02 0.409E+02 0.778E+00 -.227E+02 -.429E+02 -.955E+00 0.232E+01 0.201E+01 0.194E+00 0.114E-04 0.480E-05 0.132E-04
-.159E+02 0.226E+02 -.358E+02 0.174E+02 -.231E+02 0.385E+02 -.154E+01 0.444E+00 -.264E+01 -.964E-05 -.172E-04 -.795E-05
0.227E+02 -.373E+02 0.958E+02 -.254E+02 0.395E+02 -.103E+03 0.269E+01 -.221E+01 0.748E+01 0.314E-04 -.238E-04 0.128E-03
-.107E+02 -.339E+02 0.357E+02 0.115E+02 0.364E+02 -.372E+02 -.757E+00 -.252E+01 0.157E+01 0.191E-04 -.207E-04 0.292E-04
-.202E+02 0.355E+02 0.312E+02 0.214E+02 -.379E+02 -.326E+02 -.129E+01 0.244E+01 0.134E+01 0.865E-05 0.406E-04 0.258E-04
-.180E+02 -.158E+02 0.289E+02 0.194E+02 0.164E+02 -.315E+02 -.135E+01 -.583E+00 0.265E+01 -.216E-04 -.200E-04 0.246E-04
-.215E+02 0.180E+02 -.272E+02 0.232E+02 -.198E+02 0.289E+02 -.181E+01 0.185E+01 -.164E+01 -.337E-04 0.118E-04 -.151E-04
-.396E+01 -.400E+02 -.230E+02 0.369E+01 0.427E+02 0.245E+02 0.264E+00 -.262E+01 -.152E+01 -.118E-04 -.506E-04 -.330E-05
0.280E+02 -.155E+02 -.258E+02 -.306E+02 0.171E+02 0.262E+02 0.257E+01 -.160E+01 -.451E+00 0.583E-04 -.617E-05 -.171E-05
-.122E+02 0.374E+01 -.446E+02 0.138E+02 -.350E+01 0.471E+02 -.168E+01 -.238E+00 -.250E+01 -.959E-05 0.116E-04 -.454E-04
0.936E+01 0.441E+02 -.135E+02 -.101E+02 -.470E+02 0.131E+02 0.755E+00 0.294E+01 0.365E+00 0.264E-04 0.719E-04 0.115E-04
0.325E+02 0.709E+02 0.383E+02 -.353E+02 -.770E+02 -.410E+02 0.269E+01 0.617E+01 0.274E+01 0.642E-04 0.102E-03 0.473E-04
0.515E+02 -.471E+02 0.242E+01 -.564E+02 0.520E+02 -.157E+01 0.507E+01 -.499E+01 -.861E+00 0.107E-03 -.668E-04 0.267E-05
-----------------------------------------------------------------------------------------------
0.305E+02 -.470E+01 0.146E+02 0.000E+00 0.782E-13 -.711E-14 -.305E+02 0.473E+01 -.147E+02 0.589E-03 0.216E-03 0.873E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75868 5.86093 6.28093 -0.001511 -0.032124 0.032267
11.71777 5.59216 6.56758 -0.044764 0.014542 -0.070224
9.43775 5.08205 4.97109 -0.225515 0.068512 0.003475
4.78854 7.23946 6.52828 0.116294 0.036907 -0.195294
2.03091 5.98747 5.99253 0.074394 -0.012113 0.010308
4.43369 4.23866 6.34173 -0.023426 0.059773 -0.030872
11.12487 5.38319 4.93175 0.135231 0.076216 0.031508
13.26503 6.32698 6.89379 -0.067155 -0.043343 0.113631
10.75016 4.98570 7.89346 0.004139 -0.017761 0.041056
5.88352 7.47533 5.28992 -0.035659 -0.030029 0.081531
3.91140 8.43456 6.68427 -0.017552 -0.005868 0.039273
5.67759 7.00985 7.69785 -0.006897 -0.006027 0.014832
1.66724 7.43426 5.96040 0.008257 -0.002716 -0.002363
1.26359 5.30018 7.07454 0.110911 0.014360 -0.054707
1.66584 5.35602 4.68778 -0.006516 -0.001075 -0.002830
5.36722 3.99250 5.20118 0.004760 -0.014529 0.005564
3.29356 3.27747 6.24588 0.015136 -0.000931 0.016089
5.17785 4.02608 7.61847 0.000612 -0.006907 -0.001585
5.53765 7.73401 4.41997 -0.005386 -0.013687 0.032685
11.49842 6.61871 4.17458 -0.010839 -0.025812 0.006960
11.74227 4.18787 4.27806 -0.038126 0.004361 -0.000204
13.93603 6.59932 5.58467 0.011005 -0.007679 -0.010845
14.14156 5.42032 7.69814 -0.131200 0.033032 -0.009577
13.13322 7.61697 7.64080 0.001690 0.001758 -0.018781
9.49987 5.77236 8.11365 0.002897 0.000117 -0.015253
11.59932 5.11630 9.12151 -0.010752 -0.002660 -0.013467
10.38572 3.54765 7.71326 0.008325 0.013517 0.003100
9.06022 4.22335 4.58298 -0.024133 0.009764 0.005108
8.71703 5.79591 5.08797 0.155779 -0.109599 -0.011387
-----------------------------------------------------------------------------------
total drift: -0.003028 0.027361 -0.000452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4791674777 eV
energy without entropy= -134.4933602399 energy(sigma->0) = -134.48389840
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 3.173
3 0.956 2.249 0.013 3.218
4 0.680 0.968 0.261 1.910
5 0.694 0.987 0.167 1.848
6 0.692 0.992 0.164 1.848
7 0.679 0.982 0.240 1.900
8 0.692 0.991 0.170 1.852
9 0.690 0.986 0.169 1.845
10 1.246 2.938 0.010 4.194
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 0.161
20 0.151 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 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 11.15 15.51 1.21 27.86
total amount of memory used by VASP MPI-rank0 411360. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3193. 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): 36.623
User time (sec): 35.180
System time (sec): 1.443
Elapsed time (sec): 36.803
Maximum memory used (kb): 1191308.
Average memory used (kb): N/A
Minor page faults: 170885
Major page faults: 0
Voluntary context switches: 1290