./iterations/neb0_image09_iter20_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 22:22:41
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 0.304 0.447 0.519- 4 1.74 5 1.75 6 1.76
2 0.731 0.504 0.552- 8 1.74 7 1.75 9 1.75
3 0.582 0.455 0.419- 28 1.02 29 1.03 7 1.71
4 0.370 0.564 0.541- 11 1.49 12 1.50 10 1.66 1 1.74
5 0.190 0.458 0.494- 14 1.49 15 1.49 13 1.49 1 1.75
6 0.350 0.312 0.524- 17 1.49 18 1.49 16 1.49 1 1.76
7 0.694 0.485 0.415- 20 1.50 21 1.50 3 1.71 2 1.75
8 0.834 0.566 0.579- 23 1.49 24 1.49 22 1.49 2 1.74
9 0.666 0.453 0.662- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.439 0.596 0.437- 19 0.97 4 1.66
11 0.312 0.664 0.555- 4 1.49
12 0.433 0.544 0.636- 4 1.50
13 0.166 0.579 0.492- 5 1.49
14 0.139 0.401 0.585- 5 1.49
15 0.166 0.406 0.386- 5 1.49
16 0.412 0.292 0.428- 6 1.49
17 0.274 0.232 0.516- 6 1.49
18 0.400 0.295 0.630- 6 1.49
19 0.420 0.606 0.360- 10 0.97
20 0.716 0.589 0.353- 7 1.50
21 0.735 0.386 0.360- 7 1.50
22 0.878 0.588 0.470- 8 1.49
23 0.892 0.490 0.646- 8 1.49
24 0.824 0.673 0.641- 8 1.49
25 0.583 0.519 0.681- 9 1.49
26 0.722 0.464 0.765- 9 1.50
27 0.641 0.334 0.648- 9 1.49
28 0.555 0.385 0.385- 3 1.02
29 0.535 0.517 0.429- 3 1.03
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)
0.304414650 0.446575880 0.519075060
0.730772120 0.504054830 0.551827870
0.582370710 0.455330780 0.419009810
0.370148230 0.564311540 0.541028190
0.189729030 0.458051940 0.494269920
0.350441540 0.312192840 0.523751310
0.693819180 0.484731120 0.415114230
0.833673160 0.565534830 0.579332040
0.665727300 0.453227650 0.662073090
0.438789110 0.595701510 0.436803220
0.312325770 0.664203560 0.555442020
0.433047350 0.543666210 0.636134900
0.166126620 0.578946480 0.491633520
0.138989980 0.401062040 0.584600570
0.165923180 0.405541480 0.385630060
0.412389040 0.291818560 0.428395480
0.274445270 0.232379230 0.515784010
0.400203690 0.294792870 0.630107270
0.419688510 0.606261370 0.359965000
0.715698050 0.589186400 0.352620190
0.735199330 0.385634870 0.359699620
0.877890390 0.588031250 0.469985660
0.891700280 0.489764480 0.646029410
0.824483360 0.672717820 0.641400210
0.582696090 0.518744850 0.680851070
0.721986530 0.464237910 0.764559660
0.641177190 0.333645750 0.647610940
0.555287340 0.385322280 0.384906450
0.535290950 0.517298010 0.428779760
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)
0.30441465 0.44657588 0.51907506
0.73077212 0.50405483 0.55182787
0.58237071 0.45533078 0.41900981
0.37014823 0.56431154 0.54102819
0.18972903 0.45805194 0.49426992
0.35044154 0.31219284 0.52375131
0.69381918 0.48473112 0.41511423
0.83367316 0.56553483 0.57933204
0.66572730 0.45322765 0.66207309
0.43878911 0.59570151 0.43680322
0.31232577 0.66420356 0.55544202
0.43304735 0.54366621 0.63613490
0.16612662 0.57894648 0.49163352
0.13898998 0.40106204 0.58460057
0.16592318 0.40554148 0.38563006
0.41238904 0.29181856 0.42839548
0.27444527 0.23237923 0.51578401
0.40020369 0.29479287 0.63010727
0.41968851 0.60626137 0.35996500
0.71569805 0.58918640 0.35262019
0.73519933 0.38563487 0.35969962
0.87789039 0.58803125 0.46998566
0.89170028 0.48976448 0.64602941
0.82448336 0.67271782 0.64140021
0.58269609 0.51874485 0.68085107
0.72198653 0.46423791 0.76455966
0.64117719 0.33364575 0.64761094
0.55528734 0.38532228 0.38490645
0.53529095 0.51729801 0.42877976
position of ions in cartesian coordinates (Angst):
4.56621975 5.35891056 6.22890072
10.96158180 6.04865796 6.62193444
8.73556065 5.46396936 5.02811772
5.55222345 6.77173848 6.49233828
2.84593545 5.49662328 5.93123904
5.25662310 3.74631408 6.28501572
10.40728770 5.81677344 4.98137076
12.50509740 6.78641796 6.95198448
9.98590950 5.43873180 7.94487708
6.58183665 7.14841812 5.24163864
4.68488655 7.97044272 6.66530424
6.49571025 6.52399452 7.63361880
2.49189930 6.94735776 5.89960224
2.08484970 4.81274448 7.01520684
2.48884770 4.86649776 4.62756072
6.18583560 3.50182272 5.14074576
4.11667905 2.78855076 6.18940812
6.00305535 3.53751444 7.56128724
6.29532765 7.27513644 4.31958000
10.73547075 7.07023680 4.23144228
11.02798995 4.62761844 4.31639544
13.16835585 7.05637500 5.63982792
13.37550420 5.87717376 7.75235292
12.36725040 8.07261384 7.69680252
8.74044135 6.22493820 8.17021284
10.82979795 5.57085492 9.17471592
9.61765785 4.00374900 7.77133128
8.32931010 4.62386736 4.61887740
8.02936425 6.20757612 5.14535712
--------------------------------------------------------------------------------------------------------
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 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. 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 2429
Maximum index for augmentation-charges 4330 (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) : 0.4074241E+03 (-0.1590069E+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 = 1976.22071406
-Hartree energ DENC = -3488.33218481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.89902611
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02724639
eigenvalues EBANDS = -341.00159921
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.42409130 eV
energy without entropy = 407.45133769 energy(sigma->0) = 407.43317343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4189700E+03 (-0.3997815E+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 = 1976.22071406
-Hartree energ DENC = -3488.33218481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.89902611
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00727216
eigenvalues EBANDS = -760.00615302
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.54594397 eV
energy without entropy = -11.55321612 energy(sigma->0) = -11.54836802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1295364E+03 (-0.1289285E+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 = 1976.22071406
-Hartree energ DENC = -3488.33218481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.89902611
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00855494
eigenvalues EBANDS = -889.54384647
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.08235463 eV
energy without entropy = -141.09090957 energy(sigma->0) = -141.08520627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7777876E+01 (-0.7766569E+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 = 1976.22071406
-Hartree energ DENC = -3488.33218481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.89902611
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01812707
eigenvalues EBANDS = -897.33129436
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.86023039 eV
energy without entropy = -148.87835746 energy(sigma->0) = -148.86627275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1910896E+00 (-0.1909890E+00)
number of electron 63.9999899 magnetization
augmentation part 1.0296891 magnetization
Broyden mixing:
rms(total) = 0.24778E+01 rms(broyden)= 0.24766E+01
rms(prec ) = 0.27909E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3488.33218481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.89902611
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01831026
eigenvalues EBANDS = -897.52256714
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.05131997 eV
energy without entropy = -149.06963023 energy(sigma->0) = -149.05742339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1234500E+02 (-0.3651292E+01)
number of electron 63.9999917 magnetization
augmentation part 0.5942430 magnetization
Broyden mixing:
rms(total) = 0.13072E+01 rms(broyden)= 0.13070E+01
rms(prec ) = 0.14003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3601.13945086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.65466171
PAW double counting = 3170.54771382 -3071.85181907
entropy T*S EENTRO = 0.01809755
eigenvalues EBANDS = -778.80223002
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.70632138 eV
energy without entropy = -136.72441892 energy(sigma->0) = -136.71235389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1470787E+01 (-0.4886811E+00)
number of electron 63.9999920 magnetization
augmentation part 0.4662800 magnetization
Broyden mixing:
rms(total) = 0.59856E+00 rms(broyden)= 0.59834E+00
rms(prec ) = 0.66127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
1.3301 1.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3646.41646002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.45298223
PAW double counting = 5340.39756314 -5242.20991290
entropy T*S EENTRO = 0.01691776
eigenvalues EBANDS = -735.34332997
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.23553427 eV
energy without entropy = -135.25245203 energy(sigma->0) = -135.24117352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6297594E+00 (-0.9201005E-01)
number of electron 63.9999919 magnetization
augmentation part 0.4961223 magnetization
Broyden mixing:
rms(total) = 0.20589E+00 rms(broyden)= 0.20587E+00
rms(prec ) = 0.24824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
2.2188 1.1239 1.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3666.76600980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.25310519
PAW double counting = 6221.71965211 -6123.72777542
entropy T*S EENTRO = 0.01805019
eigenvalues EBANDS = -715.96950259
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60577482 eV
energy without entropy = -134.62382502 energy(sigma->0) = -134.61179155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1636032E+00 (-0.2771311E-01)
number of electron 63.9999919 magnetization
augmentation part 0.5029987 magnetization
Broyden mixing:
rms(total) = 0.57180E-01 rms(broyden)= 0.57131E-01
rms(prec ) = 0.94961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
2.2201 1.0483 1.1952 1.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3688.70582976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.74715742
PAW double counting = 6671.54812959 -6573.69141243
entropy T*S EENTRO = 0.01855983
eigenvalues EBANDS = -695.22548177
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.44217163 eV
energy without entropy = -134.46073146 energy(sigma->0) = -134.44835824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) : 0.2341662E-01 (-0.6271385E-02)
number of electron 63.9999920 magnetization
augmentation part 0.4955167 magnetization
Broyden mixing:
rms(total) = 0.40418E-01 rms(broyden)= 0.40398E-01
rms(prec ) = 0.67413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
2.2194 2.2194 0.9558 1.1816 1.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3697.51810232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.08590963
PAW double counting = 6677.56644353 -6579.70476731
entropy T*S EENTRO = 0.01904087
eigenvalues EBANDS = -686.73398491
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.41875501 eV
energy without entropy = -134.43779588 energy(sigma->0) = -134.42510197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.9236766E-02 (-0.1138311E-02)
number of electron 63.9999920 magnetization
augmentation part 0.4962705 magnetization
Broyden mixing:
rms(total) = 0.16200E-01 rms(broyden)= 0.16196E-01
rms(prec ) = 0.39533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.4759 2.4759 0.9868 0.9868 1.1524 1.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3703.15391000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20397808
PAW double counting = 6625.69156431 -6527.78955290
entropy T*S EENTRO = 0.01870766
eigenvalues EBANDS = -681.24701088
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.40951825 eV
energy without entropy = -134.42822591 energy(sigma->0) = -134.41575413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.3584715E-02 (-0.6460998E-03)
number of electron 63.9999920 magnetization
augmentation part 0.4967009 magnetization
Broyden mixing:
rms(total) = 0.13653E-01 rms(broyden)= 0.13651E-01
rms(prec ) = 0.28408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5992
2.9618 2.5746 0.9466 1.1840 1.1840 1.1718 1.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3708.21416627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.36711925
PAW double counting = 6628.94848640 -6531.03747354
entropy T*S EENTRO = 0.01880547
eigenvalues EBANDS = -676.35541033
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.40593353 eV
energy without entropy = -134.42473900 energy(sigma->0) = -134.41220202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.4313553E-02 (-0.6212446E-03)
number of electron 63.9999920 magnetization
augmentation part 0.4958851 magnetization
Broyden mixing:
rms(total) = 0.10287E-01 rms(broyden)= 0.10283E-01
rms(prec ) = 0.17603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
3.7869 2.4549 2.1738 1.1585 1.1585 0.9611 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3712.48825750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.43067170
PAW double counting = 6604.77129559 -6506.84558503
entropy T*S EENTRO = 0.01908984
eigenvalues EBANDS = -672.16416718
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.41024708 eV
energy without entropy = -134.42933692 energy(sigma->0) = -134.41661036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5774008E-02 (-0.2647780E-03)
number of electron 63.9999920 magnetization
augmentation part 0.4959931 magnetization
Broyden mixing:
rms(total) = 0.91929E-02 rms(broyden)= 0.91886E-02
rms(prec ) = 0.12921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
4.1941 2.3553 2.3553 1.1944 1.1944 0.9528 0.9154 0.9432 0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3714.85391403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47130679
PAW double counting = 6606.36977465 -6508.44359933
entropy T*S EENTRO = 0.01905411
eigenvalues EBANDS = -669.84534877
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.41602109 eV
energy without entropy = -134.43507520 energy(sigma->0) = -134.42237246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4303834E-02 (-0.1697009E-03)
number of electron 63.9999920 magnetization
augmentation part 0.4968906 magnetization
Broyden mixing:
rms(total) = 0.42143E-02 rms(broyden)= 0.42093E-02
rms(prec ) = 0.73012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7605
5.0847 2.3825 2.3825 1.2159 1.2159 1.1893 0.9957 0.9957 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3715.34920845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.46518746
PAW double counting = 6606.78235481 -6508.85845429
entropy T*S EENTRO = 0.01896677
eigenvalues EBANDS = -669.34587672
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42032493 eV
energy without entropy = -134.43929170 energy(sigma->0) = -134.42664718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4286798E-02 (-0.5510690E-04)
number of electron 63.9999920 magnetization
augmentation part 0.4967274 magnetization
Broyden mixing:
rms(total) = 0.42316E-02 rms(broyden)= 0.42299E-02
rms(prec ) = 0.59814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7985
5.6973 2.7929 2.3356 1.4766 1.2329 1.2329 1.1380 0.9300 0.9300 1.0089
1.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3715.69113920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.45466656
PAW double counting = 6610.00311886 -6512.07975322
entropy T*S EENTRO = 0.01898863
eigenvalues EBANDS = -668.99719884
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42461173 eV
energy without entropy = -134.44360035 energy(sigma->0) = -134.43094127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2362686E-02 (-0.1413893E-04)
number of electron 63.9999920 magnetization
augmentation part 0.4969050 magnetization
Broyden mixing:
rms(total) = 0.38137E-02 rms(broyden)= 0.38135E-02
rms(prec ) = 0.51229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8987
6.6471 3.0058 2.1662 2.1662 1.0800 1.0800 1.2117 1.2117 0.9545 1.1013
1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3715.81973975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44628921
PAW double counting = 6609.96195372 -6512.03843396
entropy T*S EENTRO = 0.01896390
eigenvalues EBANDS = -668.86271302
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42697441 eV
energy without entropy = -134.44593831 energy(sigma->0) = -134.43329571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2575213E-02 (-0.4487530E-04)
number of electron 63.9999920 magnetization
augmentation part 0.4967743 magnetization
Broyden mixing:
rms(total) = 0.14834E-02 rms(broyden)= 0.14812E-02
rms(prec ) = 0.22614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9120
7.0413 3.5317 2.3556 2.3556 1.1515 1.1515 1.1839 1.1839 1.0373 1.0373
1.0306 0.9516 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3715.92531250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44185914
PAW double counting = 6610.90525100 -6512.98126839
entropy T*S EENTRO = 0.01902448
eigenvalues EBANDS = -668.75580883
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42954962 eV
energy without entropy = -134.44857410 energy(sigma->0) = -134.43589112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8067311E-03 (-0.1178590E-04)
number of electron 63.9999920 magnetization
augmentation part 0.4965557 magnetization
Broyden mixing:
rms(total) = 0.16070E-02 rms(broyden)= 0.16061E-02
rms(prec ) = 0.20162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8926
7.4911 3.6392 2.3781 2.3781 1.1470 1.1470 1.1442 1.1442 1.2432 0.9509
0.9509 0.8359 1.0482 0.9975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3715.96611600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44123335
PAW double counting = 6611.98200533 -6514.05884902
entropy T*S EENTRO = 0.01902398
eigenvalues EBANDS = -668.71435948
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43035636 eV
energy without entropy = -134.44938033 energy(sigma->0) = -134.43669768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3612053E-03 (-0.2551316E-05)
number of electron 63.9999920 magnetization
augmentation part 0.4963741 magnetization
Broyden mixing:
rms(total) = 0.13102E-02 rms(broyden)= 0.13099E-02
rms(prec ) = 0.16501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9790
7.8805 4.1536 2.5423 2.5423 2.0800 1.1549 1.1549 1.1932 1.1932 0.9725
0.9725 1.1462 0.9086 0.9086 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3716.00729653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44272729
PAW double counting = 6611.98268740 -6514.05974177
entropy T*S EENTRO = 0.01902297
eigenvalues EBANDS = -668.67482241
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43071756 eV
energy without entropy = -134.44974053 energy(sigma->0) = -134.43705855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.5191587E-03 (-0.4555672E-05)
number of electron 63.9999920 magnetization
augmentation part 0.4964589 magnetization
Broyden mixing:
rms(total) = 0.50252E-03 rms(broyden)= 0.50204E-03
rms(prec ) = 0.66192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
8.2738 4.9605 2.8181 2.4268 2.1060 1.4312 1.1240 1.1240 1.1549 1.1549
0.9705 0.9705 0.9915 0.9915 0.9372 0.7940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3716.00735270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44233480
PAW double counting = 6610.18296226 -6512.25952151
entropy T*S EENTRO = 0.01901218
eigenvalues EBANDS = -668.67537725
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43123672 eV
energy without entropy = -134.45024890 energy(sigma->0) = -134.43757411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.8966490E-04 (-0.1289750E-05)
number of electron 63.9999920 magnetization
augmentation part 0.4965964 magnetization
Broyden mixing:
rms(total) = 0.48312E-03 rms(broyden)= 0.48285E-03
rms(prec ) = 0.56806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9836
8.3656 5.2038 2.8690 2.4817 1.9821 1.1007 1.1007 1.0088 1.0088 1.2129
1.2129 1.1311 1.1311 1.0815 0.9652 0.9652 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3715.99441071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44154613
PAW double counting = 6610.20351886 -6512.28006720
entropy T*S EENTRO = 0.01900801
eigenvalues EBANDS = -668.68762698
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43132638 eV
energy without entropy = -134.45033440 energy(sigma->0) = -134.43766239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4918229E-04 (-0.4749525E-06)
number of electron 63.9999920 magnetization
augmentation part 0.4965970 magnetization
Broyden mixing:
rms(total) = 0.34552E-03 rms(broyden)= 0.34542E-03
rms(prec ) = 0.41550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0370
8.6302 5.6433 3.1329 2.4356 2.0401 2.0401 1.6197 1.1069 1.1069 0.9915
0.9915 1.1302 1.1302 1.0333 1.0333 0.9501 0.8255 0.8255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3715.99647858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44163026
PAW double counting = 6610.53104958 -6512.60766077
entropy T*S EENTRO = 0.01900985
eigenvalues EBANDS = -668.68563140
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43137557 eV
energy without entropy = -134.45038541 energy(sigma->0) = -134.43771218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.4240579E-04 (-0.3638676E-06)
number of electron 63.9999920 magnetization
augmentation part 0.4965590 magnetization
Broyden mixing:
rms(total) = 0.21881E-03 rms(broyden)= 0.21872E-03
rms(prec ) = 0.24978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0613
8.9048 6.1163 3.5227 2.6239 2.1505 2.1505 1.0700 1.0700 1.0581 1.0581
1.0652 1.0652 1.2700 1.1525 1.1525 0.9734 0.9734 0.9500 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3716.00473766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44199283
PAW double counting = 6610.89430511 -6512.97090592
entropy T*S EENTRO = 0.01901296
eigenvalues EBANDS = -668.67779078
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43141797 eV
energy without entropy = -134.45043093 energy(sigma->0) = -134.43775563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1077577E-04 (-0.1837231E-06)
number of electron 63.9999920 magnetization
augmentation part 0.4965497 magnetization
Broyden mixing:
rms(total) = 0.15990E-03 rms(broyden)= 0.15984E-03
rms(prec ) = 0.18110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0378
8.8995 6.2742 3.4540 2.5036 2.5036 1.9699 1.4603 1.4603 1.0944 1.0944
1.0022 1.0022 1.1531 1.1531 1.1572 0.9679 0.9679 0.9189 0.8595 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3716.00776155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44195386
PAW double counting = 6610.80728616 -6512.88384030
entropy T*S EENTRO = 0.01901342
eigenvalues EBANDS = -668.67478583
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43142875 eV
energy without entropy = -134.45044216 energy(sigma->0) = -134.43776655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3631983E-05 (-0.5424704E-07)
number of electron 63.9999920 magnetization
augmentation part 0.4965497 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.22071406
-Hartree energ DENC = -3716.00974419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44195388
PAW double counting = 6610.75444829 -6512.83103045
entropy T*S EENTRO = 0.01901205
eigenvalues EBANDS = -668.67277746
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43143238 eV
energy without entropy = -134.45044443 energy(sigma->0) = -134.43776973
--------------------------------------------------------------------------------------------------------
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 -72.5329 2 -71.7744 3 -71.7455 4 -93.4705 5 -93.0522
6 -93.1500 7 -92.5123 8 -92.5518 9 -92.5015 10 -80.4836
11 -40.2288 12 -40.1724 13 -40.2781 14 -40.1420 15 -40.1665
16 -40.2974 17 -40.3819 18 -40.2590 19 -44.7717 20 -39.5240
21 -39.4618 22 -39.8250 23 -39.7305 24 -39.7130 25 -39.6528
26 -39.6695 27 -39.6782 28 -42.5861 29 -42.0538
E-fermi : -4.8964 XC(G=0): -1.8528 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8553 2.00000
2 -20.2915 2.00000
3 -20.0463 2.00000
4 -19.3672 2.00000
5 -13.9087 2.00000
6 -13.1497 2.00000
7 -12.5880 2.00000
8 -12.5711 2.00000
9 -12.3861 2.00000
10 -11.3238 2.00000
11 -11.0894 2.00000
12 -10.7441 2.00000
13 -9.5148 2.00000
14 -9.2514 2.00000
15 -9.1823 2.00000
16 -8.7862 2.00000
17 -8.7374 2.00000
18 -8.3603 2.00000
19 -8.2393 2.00000
20 -8.0883 2.00000
21 -7.8554 2.00000
22 -7.7097 2.00000
23 -7.5394 2.00000
24 -7.4649 2.00000
25 -7.2404 2.00000
26 -7.0897 2.00000
27 -7.0344 2.00000
28 -6.9007 2.00000
29 -6.7448 2.00000
30 -5.9657 2.00000
31 -5.2569 2.02868
32 -5.0532 1.97172
33 -0.6380 -0.00000
34 -0.3950 -0.00000
35 -0.1098 -0.00000
36 0.1119 -0.00000
37 0.2910 -0.00000
38 0.3827 -0.00000
39 0.5279 0.00000
40 0.6073 0.00000
41 0.7003 0.00000
42 0.7618 0.00000
43 0.9152 0.00000
44 0.9739 0.00000
45 1.0369 0.00000
46 1.1061 0.00000
47 1.2160 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8551 2.00000
2 -20.2915 2.00000
3 -20.0463 2.00000
4 -19.3672 2.00000
5 -13.9086 2.00000
6 -13.1497 2.00000
7 -12.5879 2.00000
8 -12.5711 2.00000
9 -12.3860 2.00000
10 -11.3237 2.00000
11 -11.0893 2.00000
12 -10.7439 2.00000
13 -9.5146 2.00000
14 -9.2513 2.00000
15 -9.1822 2.00000
16 -8.7861 2.00000
17 -8.7373 2.00000
18 -8.3602 2.00000
19 -8.2392 2.00000
20 -8.0882 2.00000
21 -7.8555 2.00000
22 -7.7097 2.00000
23 -7.5393 2.00000
24 -7.4647 2.00000
25 -7.2404 2.00000
26 -7.0896 2.00000
27 -7.0343 2.00000
28 -6.9006 2.00000
29 -6.7448 2.00000
30 -5.9655 2.00000
31 -5.2565 2.02882
32 -5.0531 1.97150
33 -0.6466 -0.00000
34 -0.3251 -0.00000
35 -0.0693 -0.00000
36 0.1145 -0.00000
37 0.2216 -0.00000
38 0.4328 0.00000
39 0.5129 0.00000
40 0.6626 0.00000
41 0.7753 0.00000
42 0.7888 0.00000
43 0.8419 0.00000
44 0.9333 0.00000
45 0.9553 0.00000
46 1.0434 0.00000
47 1.1974 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8552 2.00000
2 -20.2915 2.00000
3 -20.0463 2.00000
4 -19.3672 2.00000
5 -13.9085 2.00000
6 -13.1497 2.00000
7 -12.5880 2.00000
8 -12.5710 2.00000
9 -12.3860 2.00000
10 -11.3238 2.00000
11 -11.0893 2.00000
12 -10.7440 2.00000
13 -9.5147 2.00000
14 -9.2514 2.00000
15 -9.1823 2.00000
16 -8.7861 2.00000
17 -8.7372 2.00000
18 -8.3602 2.00000
19 -8.2393 2.00000
20 -8.0882 2.00000
21 -7.8554 2.00000
22 -7.7096 2.00000
23 -7.5393 2.00000
24 -7.4648 2.00000
25 -7.2403 2.00000
26 -7.0897 2.00000
27 -7.0344 2.00000
28 -6.9008 2.00000
29 -6.7447 2.00000
30 -5.9652 2.00000
31 -5.2564 2.02885
32 -5.0529 1.97087
33 -0.6469 -0.00000
34 -0.3981 -0.00000
35 -0.0092 -0.00000
36 0.1323 -0.00000
37 0.2816 -0.00000
38 0.4144 -0.00000
39 0.4907 0.00000
40 0.5937 0.00000
41 0.6653 0.00000
42 0.7626 0.00000
43 0.8372 0.00000
44 1.0301 0.00000
45 1.0559 0.00000
46 1.0845 0.00000
47 1.1921 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8551 2.00000
2 -20.2914 2.00000
3 -20.0463 2.00000
4 -19.3671 2.00000
5 -13.9085 2.00000
6 -13.1496 2.00000
7 -12.5879 2.00000
8 -12.5710 2.00000
9 -12.3860 2.00000
10 -11.3236 2.00000
11 -11.0892 2.00000
12 -10.7438 2.00000
13 -9.5146 2.00000
14 -9.2512 2.00000
15 -9.1821 2.00000
16 -8.7860 2.00000
17 -8.7371 2.00000
18 -8.3601 2.00000
19 -8.2392 2.00000
20 -8.0882 2.00000
21 -7.8554 2.00000
22 -7.7096 2.00000
23 -7.5392 2.00000
24 -7.4647 2.00000
25 -7.2403 2.00000
26 -7.0897 2.00000
27 -7.0344 2.00000
28 -6.9007 2.00000
29 -6.7447 2.00000
30 -5.9653 2.00000
31 -5.2562 2.02893
32 -5.0528 1.97062
33 -0.6540 -0.00000
34 -0.3421 -0.00000
35 0.0362 -0.00000
36 0.1423 -0.00000
37 0.2796 -0.00000
38 0.4194 -0.00000
39 0.5140 0.00000
40 0.5782 0.00000
41 0.7142 0.00000
42 0.8116 0.00000
43 0.8693 0.00000
44 0.9492 0.00000
45 0.9522 0.00000
46 1.0343 0.00000
47 1.0907 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
13.812 16.583 0.000 -0.000 0.000 0.000 0.000 0.000
16.583 19.912 0.000 -0.000 0.000 0.001 0.000 0.000
0.000 0.000 -7.162 -0.003 -0.000 -9.895 -0.004 -0.000
-0.000 -0.000 -0.003 -7.113 -0.008 -0.004 -9.817 -0.013
0.000 0.000 -0.000 -0.008 -7.160 -0.000 -0.013 -9.892
0.000 0.001 -9.895 -0.004 -0.000 -13.014 -0.007 -0.000
0.000 0.000 -0.004 -9.817 -0.013 -0.007 -12.894 -0.021
0.000 0.000 -0.000 -0.013 -9.892 -0.000 -0.021 -13.010
total augmentation occupancy for first ion, spin component: 1
7.517 -3.439 -0.003 -0.001 0.001 -0.001 -0.002 -0.001
-3.439 1.649 0.009 0.005 -0.000 0.000 0.001 0.001
-0.003 0.009 2.364 0.015 0.015 -0.435 -0.010 -0.003
-0.001 0.005 0.015 2.061 0.057 -0.010 -0.244 -0.034
0.001 -0.000 0.015 0.057 2.348 -0.003 -0.034 -0.427
-0.001 0.000 -0.435 -0.010 -0.003 0.088 0.003 0.001
-0.002 0.001 -0.010 -0.244 -0.034 0.003 0.034 0.010
-0.001 0.001 -0.003 -0.034 -0.427 0.001 0.010 0.085
------------------------ 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 2122.55344 -54.87807 -91.45664 225.01574 -65.75599 44.82816
Hartree 2461.20775 655.48917 599.31335 131.41009 -54.39221 36.67273
E(xc) -230.30796 -231.05796 -230.99278 0.12961 0.02265 0.10620
Local -5225.29531 -1256.77760 -1158.24006 -350.02160 122.83823 -77.27124
n-local 108.50586 107.07602 104.59629 1.68706 0.55207 0.58303
augment -20.22602 -19.97226 -21.04430 -0.10293 0.09367 -0.26103
Kinetic 777.47099 791.19464 788.85023 -9.08462 -3.07175 -5.02381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6219684 -3.4567764 -3.5046293 -0.9666446 0.2866733 -0.3659581
in kB -0.4613443 -2.5640597 -2.5995544 -0.7170074 0.2126395 -0.2714490
external PRESSURE = -1.8749861 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
-----------------------------------------------------------------------------------------------
0.743E+02 0.311E+02 -.196E+02 -.741E+02 -.302E+02 0.200E+02 0.886E-02 -.565E+00 -.362E+00 -.193E-03 0.839E-04 -.329E-04
-.728E+02 -.133E+02 -.319E+02 0.716E+02 0.140E+02 0.308E+02 0.118E+01 -.708E+00 0.120E+01 0.155E-03 0.397E-04 0.670E-04
-.760E+01 0.611E+02 0.759E+02 0.125E+02 -.606E+02 -.684E+02 -.499E+01 -.401E+00 -.753E+01 -.153E-03 -.204E-03 -.267E-03
0.489E+02 -.882E+02 -.109E+03 -.497E+02 0.897E+02 0.111E+03 0.721E+00 -.144E+01 -.233E+01 -.568E-03 -.294E-03 0.130E-03
0.137E+03 -.145E+01 0.196E+02 -.139E+03 0.177E+01 -.199E+02 0.219E+01 -.302E+00 0.345E+00 0.206E-03 0.282E-04 0.700E-04
-.196E+01 0.145E+03 -.144E+02 0.239E+01 -.147E+03 0.147E+02 -.412E+00 0.212E+01 -.237E+00 -.235E-03 0.239E-03 -.159E-04
-.919E+02 0.646E-01 0.124E+03 0.907E+02 -.911E+00 -.126E+03 0.110E+01 0.605E+00 0.192E+01 0.214E-03 0.654E-04 0.169E-03
-.122E+03 -.617E+02 -.337E+02 0.123E+03 0.622E+02 0.337E+02 -.166E+01 -.572E+00 -.780E-01 -.105E-03 -.114E-03 0.481E-05
0.157E+02 0.466E+02 -.131E+03 -.164E+02 -.472E+02 0.134E+03 0.739E+00 0.667E+00 -.263E+01 0.283E-03 0.147E-03 -.651E-04
-.196E+02 -.155E+03 0.828E+02 0.490E+02 0.159E+03 -.679E+02 -.294E+02 -.338E+01 -.153E+02 -.672E-03 0.393E-04 -.447E-03
0.265E+02 -.465E+02 -.154E+02 -.284E+02 0.490E+02 0.160E+02 0.178E+01 -.257E+01 -.338E+00 -.396E-04 -.287E-04 -.398E-05
-.106E+02 -.751E+01 -.482E+02 0.123E+02 0.708E+01 0.504E+02 -.198E+01 0.509E+00 -.239E+01 -.587E-04 -.577E-05 0.481E-05
0.264E+02 -.353E+02 0.360E+01 -.272E+02 0.382E+02 -.367E+01 0.765E+00 -.299E+01 0.576E-01 -.295E-05 -.256E-04 0.114E-04
0.303E+02 0.171E+02 -.262E+02 -.319E+02 -.185E+02 0.285E+02 0.159E+01 0.142E+01 -.226E+01 0.150E-04 0.278E-04 -.176E-04
0.239E+02 0.156E+02 0.364E+02 -.247E+02 -.169E+02 -.391E+02 0.757E+00 0.130E+01 0.269E+01 0.774E-05 0.161E-04 0.521E-04
-.115E+02 0.318E+02 0.290E+02 0.133E+02 -.323E+02 -.313E+02 -.189E+01 0.526E+00 0.233E+01 -.372E-04 0.354E-05 -.155E-04
0.258E+02 0.414E+02 0.555E+00 -.281E+02 -.434E+02 -.740E+00 0.234E+01 0.202E+01 0.192E+00 0.113E-06 0.290E-04 0.562E-05
-.106E+02 0.262E+02 -.371E+02 0.121E+02 -.267E+02 0.398E+02 -.155E+01 0.438E+00 -.265E+01 -.413E-04 -.151E-04 0.163E-04
0.284E+02 -.306E+02 0.103E+03 -.307E+02 0.317E+02 -.111E+03 0.217E+01 -.111E+01 0.784E+01 -.116E-03 0.286E-04 -.255E-03
-.173E+02 -.354E+02 0.363E+02 0.180E+02 0.379E+02 -.379E+02 -.650E+00 -.254E+01 0.154E+01 0.364E-04 0.296E-05 -.320E-04
-.269E+02 0.351E+02 0.318E+02 0.283E+02 -.375E+02 -.331E+02 -.123E+01 0.242E+01 0.136E+01 0.283E-04 0.147E-04 -.289E-04
-.299E+02 -.155E+02 0.274E+02 0.313E+02 0.161E+02 -.301E+02 -.137E+01 -.567E+00 0.266E+01 0.348E-04 -.670E-05 -.140E-04
-.316E+02 0.160E+02 -.238E+02 0.334E+02 -.179E+02 0.255E+02 -.178E+01 0.187E+01 -.164E+01 0.259E-04 0.835E-05 0.172E-04
-.108E+02 -.395E+02 -.221E+02 0.105E+02 0.422E+02 0.236E+02 0.284E+00 -.264E+01 -.152E+01 0.200E-04 -.109E-04 0.413E-04
0.196E+02 -.171E+02 -.318E+02 -.222E+02 0.188E+02 0.322E+02 0.256E+01 -.162E+01 -.461E+00 0.236E-04 0.194E-04 0.379E-04
-.172E+02 0.315E+01 -.455E+02 0.189E+02 -.291E+01 0.480E+02 -.167E+01 -.242E+00 -.250E+01 0.332E-04 0.228E-04 0.453E-04
0.241E+01 0.454E+02 -.161E+02 -.318E+01 -.483E+02 0.158E+02 0.767E+00 0.294E+01 0.365E+00 0.913E-05 -.891E-05 0.282E-04
0.231E+02 0.735E+02 0.449E+02 -.257E+02 -.793E+02 -.477E+02 0.286E+01 0.590E+01 0.281E+01 -.205E-04 -.181E-04 -.441E-04
0.220E+02 -.380E+02 0.798E+01 -.265E+02 0.426E+02 -.720E+01 0.470E+01 -.496E+01 -.824E+00 0.396E-04 -.493E-04 -.400E-04
-----------------------------------------------------------------------------------------------
0.221E+02 0.385E+01 0.177E+02 -.355E-13 -.426E-13 -.284E-13 -.221E+02 -.387E+01 -.177E+02 -.111E-02 0.346E-04 -.578E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56622 5.35891 6.22890 0.207213 0.315253 0.002872
10.96158 6.04866 6.62193 0.035965 -0.042116 0.123308
8.73556 5.46397 5.02812 -0.131068 0.043965 -0.009111
5.55222 6.77174 6.49234 -0.095217 0.052619 0.171891
2.84594 5.49662 5.93124 -0.106036 0.018589 0.002210
5.25662 3.74631 6.28502 0.016959 -0.028845 0.070839
10.40729 5.81677 4.98137 -0.065476 -0.241098 -0.100760
12.50510 6.78642 6.95198 -0.036679 -0.026586 -0.036822
9.98591 5.43873 7.94488 0.111690 0.019733 -0.105939
6.58184 7.14842 5.24164 -0.030935 0.164210 -0.349659
4.68489 7.97044 6.66530 -0.146689 -0.129734 0.179420
6.49571 6.52399 7.63362 -0.194786 0.074939 -0.225757
2.49190 6.94736 5.89960 0.000820 -0.042783 -0.013993
2.08485 4.81274 7.01521 -0.061638 -0.013247 0.006848
2.48885 4.86650 4.62756 -0.034556 -0.020456 -0.041797
6.18584 3.50182 5.14075 -0.013568 0.000670 -0.009081
4.11668 2.78855 6.18941 -0.004744 -0.035516 0.006213
6.00306 3.53751 7.56129 -0.006771 -0.001809 -0.031799
6.29533 7.27514 4.31958 -0.148016 0.023748 0.285332
10.73547 7.07024 4.23144 0.034937 -0.032312 -0.014684
11.02799 4.62762 4.31640 0.156521 0.076319 0.019896
13.16836 7.05638 5.63983 0.025605 0.018134 -0.002503
13.37550 5.87717 7.75235 0.058288 -0.015606 0.034006
12.36725 8.07261 7.69680 0.012884 0.046906 0.031478
8.74044 6.22494 8.17021 -0.018318 0.026833 -0.003067
10.82980 5.57085 9.17472 0.019684 -0.000233 0.014730
9.61766 4.00375 7.77133 0.002188 -0.031252 0.000384
8.32931 4.62387 4.61888 0.201455 0.101422 0.041295
8.02936 6.20758 5.14536 0.210287 -0.321746 -0.045751
-----------------------------------------------------------------------------------
total drift: 0.015592 -0.018419 -0.005497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4314323800 eV
energy without entropy= -134.4504444250 energy(sigma->0) = -134.43776973
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.968 2.196 0.006 3.170
2 0.969 2.199 0.006 3.174
3 0.961 2.248 0.012 3.221
4 0.681 0.964 0.260 1.904
5 0.694 0.991 0.168 1.853
6 0.693 0.992 0.165 1.849
7 0.679 0.986 0.244 1.909
8 0.691 0.995 0.171 1.856
9 0.690 0.986 0.169 1.845
10 1.242 2.960 0.010 4.211
11 0.151 0.001 0.000 0.152
12 0.149 0.001 0.000 0.150
13 0.150 0.001 0.000 0.150
14 0.150 0.001 0.000 0.151
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.149 0.001 0.000 0.150
19 0.152 0.006 0.000 0.158
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.151 0.001 0.000 0.151
24 0.151 0.001 0.000 0.151
25 0.151 0.001 0.000 0.152
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.160 0.004 0.000 0.164
29 0.152 0.004 0.000 0.157
--------------------------------------------------
tot 11.14 15.54 1.21 27.89
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. 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): 151.086
User time (sec): 149.951
System time (sec): 1.136
Elapsed time (sec): 151.181
Maximum memory used (kb): 1201884.
Average memory used (kb): N/A
Minor page faults: 160467
Major page faults: 0
Voluntary context switches: 2243