./iterations/neb0_image04_iter10_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 21:56:38
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 0.274 0.471 0.521- 4 1.74 5 1.76 6 1.76
2 0.759 0.482 0.549- 8 1.74 9 1.75 7 1.75
3 0.607 0.440 0.416- 28 1.01 29 1.02 7 1.72
4 0.343 0.586 0.542- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.159 0.481 0.497- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.319 0.336 0.526- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.720 0.465 0.413- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.862 0.544 0.576- 23 1.49 24 1.50 22 1.50 2 1.74
9 0.695 0.432 0.660- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.416 0.605 0.439- 19 0.97 4 1.67
11 0.284 0.685 0.555- 4 1.49
12 0.402 0.567 0.639- 4 1.49
13 0.135 0.602 0.495- 5 1.49
14 0.108 0.424 0.587- 5 1.49
15 0.135 0.429 0.389- 5 1.49
16 0.381 0.315 0.431- 6 1.49
17 0.243 0.256 0.518- 6 1.49
18 0.369 0.318 0.633- 6 1.49
19 0.393 0.627 0.366- 10 0.97
20 0.744 0.568 0.350- 7 1.49
21 0.761 0.365 0.358- 7 1.50
22 0.907 0.566 0.467- 8 1.50
23 0.921 0.468 0.643- 8 1.49
24 0.853 0.651 0.639- 8 1.50
25 0.611 0.497 0.678- 9 1.49
26 0.751 0.443 0.762- 9 1.50
27 0.670 0.312 0.645- 9 1.49
28 0.582 0.368 0.384- 3 1.01
29 0.559 0.499 0.426- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.274207100 0.470925390 0.521457010
0.759063050 0.482400930 0.549221630
0.607018250 0.439901770 0.416190920
0.343054450 0.585818410 0.541566850
0.159122660 0.481480920 0.497271760
0.319221430 0.335854840 0.526301850
0.719553580 0.465052610 0.413008990
0.862246180 0.543608840 0.576484590
0.694581670 0.431796010 0.659805410
0.416181750 0.605097830 0.438709730
0.284385180 0.685274780 0.555070830
0.402086000 0.566617570 0.639334230
0.134805840 0.601967490 0.494531660
0.107925160 0.424224310 0.587307420
0.134694750 0.428792660 0.388590070
0.381473090 0.315114950 0.431329000
0.243311360 0.255645140 0.518485230
0.368812000 0.317970920 0.632685360
0.392872160 0.626892610 0.366478290
0.744491780 0.567824340 0.349876380
0.760611610 0.365406790 0.358474600
0.906992010 0.566304040 0.467386180
0.920605590 0.468074410 0.643409820
0.853458870 0.651035160 0.638680530
0.611266410 0.497361370 0.678048660
0.751181700 0.442691410 0.762035720
0.670351790 0.312036690 0.644776540
0.581786980 0.368372720 0.383912280
0.559071540 0.499423440 0.425989020
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)
0.27420710 0.47092539 0.52145701
0.75906305 0.48240093 0.54922163
0.60701825 0.43990177 0.41619092
0.34305445 0.58581841 0.54156685
0.15912266 0.48148092 0.49727176
0.31922143 0.33585484 0.52630185
0.71955358 0.46505261 0.41300899
0.86224618 0.54360884 0.57648459
0.69458167 0.43179601 0.65980541
0.41618175 0.60509783 0.43870973
0.28438518 0.68527478 0.55507083
0.40208600 0.56661757 0.63933423
0.13480584 0.60196749 0.49453166
0.10792516 0.42422431 0.58730742
0.13469475 0.42879266 0.38859007
0.38147309 0.31511495 0.43132900
0.24331136 0.25564514 0.51848523
0.36881200 0.31797092 0.63268536
0.39287216 0.62689261 0.36647829
0.74449178 0.56782434 0.34987638
0.76061161 0.36540679 0.35847460
0.90699201 0.56630404 0.46738618
0.92060559 0.46807441 0.64340982
0.85345887 0.65103516 0.63868053
0.61126641 0.49736137 0.67804866
0.75118170 0.44269141 0.76203572
0.67035179 0.31203669 0.64477654
0.58178698 0.36837272 0.38391228
0.55907154 0.49942344 0.42598902
position of ions in cartesian coordinates (Angst):
4.11310650 5.65110468 6.25748412
11.38594575 5.78881116 6.59065956
9.10527375 5.27882124 4.99429104
5.14581675 7.02982092 6.49880220
2.38683990 5.77777104 5.96726112
4.78832145 4.03025808 6.31562220
10.79330370 5.58063132 4.95610788
12.93369270 6.52330608 6.91781508
10.41872505 5.18155212 7.91766492
6.24272625 7.26117396 5.26451676
4.26577770 8.22329736 6.66084996
6.03129000 6.79941084 7.67201076
2.02208760 7.22360988 5.93437992
1.61887740 5.09069172 7.04768904
2.02042125 5.14551192 4.66308084
5.72209635 3.78137940 5.17594800
3.64967040 3.06774168 6.22182276
5.53218000 3.81565104 7.59222432
5.89308240 7.52271132 4.39773948
11.16737670 6.81389208 4.19851656
11.40917415 4.38488148 4.30169520
13.60488015 6.79564848 5.60863416
13.80908385 5.61689292 7.72091784
12.80188305 7.81242192 7.66416636
9.16899615 5.96833644 8.13658392
11.26772550 5.31229692 9.14442864
10.05527685 3.74444028 7.73731848
8.72680470 4.42047264 4.60694736
8.38607310 5.99308128 5.11186824
--------------------------------------------------------------------------------------------------------
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 411359. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3192. 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 2439
Maximum index for augmentation-charges 4333 (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) : 0.4040126E+03 (-0.1591379E+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 = 1762.89414980
-Hartree energ DENC = -3276.58867618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49933959
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00647080
eigenvalues EBANDS = -342.45113845
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.01258551 eV
energy without entropy = 404.01905632 energy(sigma->0) = 404.01474245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4174252E+03 (-0.3984691E+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 = 1762.89414980
-Hartree energ DENC = -3276.58867618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49933959
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00291262
eigenvalues EBANDS = -759.88576323
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.41265585 eV
energy without entropy = -13.41556847 energy(sigma->0) = -13.41362672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1271562E+03 (-0.1265054E+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 = 1762.89414980
-Hartree energ DENC = -3276.58867618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49933959
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01305137
eigenvalues EBANDS = -887.05206600
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.56881986 eV
energy without entropy = -140.58187124 energy(sigma->0) = -140.57317032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8434241E+01 (-0.8416984E+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 = 1762.89414980
-Hartree energ DENC = -3276.58867618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49933959
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01932705
eigenvalues EBANDS = -895.49258236
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.00306055 eV
energy without entropy = -149.02238759 energy(sigma->0) = -149.00950290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2285409E+00 (-0.2284302E+00)
number of electron 64.0000012 magnetization
augmentation part 1.0297536 magnetization
Broyden mixing:
rms(total) = 0.24785E+01 rms(broyden)= 0.24773E+01
rms(prec ) = 0.27926E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3276.58867618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49933959
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01971172
eigenvalues EBANDS = -895.72150790
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.23160141 eV
energy without entropy = -149.25131314 energy(sigma->0) = -149.23817199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1239909E+02 (-0.3761260E+01)
number of electron 64.0000016 magnetization
augmentation part 0.5832479 magnetization
Broyden mixing:
rms(total) = 0.13084E+01 rms(broyden)= 0.13082E+01
rms(prec ) = 0.14007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3390.26170115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.35436579
PAW double counting = 3165.16660930 -3066.46762923
entropy T*S EENTRO = 0.02699925
eigenvalues EBANDS = -776.19129186
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.83250666 eV
energy without entropy = -136.85950591 energy(sigma->0) = -136.84150641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1453223E+01 (-0.4701293E+00)
number of electron 64.0000017 magnetization
augmentation part 0.4624775 magnetization
Broyden mixing:
rms(total) = 0.60129E+00 rms(broyden)= 0.60109E+00
rms(prec ) = 0.66364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
1.2465 1.4064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3434.16393549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.09753073
PAW double counting = 5296.03579733 -5197.81552274
entropy T*S EENTRO = 0.02316798
eigenvalues EBANDS = -734.09646238
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.37928333 eV
energy without entropy = -135.40245130 energy(sigma->0) = -135.38700599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6305595E+00 (-0.9278703E-01)
number of electron 64.0000016 magnetization
augmentation part 0.4927616 magnetization
Broyden mixing:
rms(total) = 0.20940E+00 rms(broyden)= 0.20938E+00
rms(prec ) = 0.24985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
2.2238 1.1136 1.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3454.95699410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.97030332
PAW double counting = 6195.34892460 -6097.33016125
entropy T*S EENTRO = 0.01981578
eigenvalues EBANDS = -714.34075343
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.74872385 eV
energy without entropy = -134.76853963 energy(sigma->0) = -134.75532911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1547538E+00 (-0.2888479E-01)
number of electron 64.0000016 magnetization
augmentation part 0.4986429 magnetization
Broyden mixing:
rms(total) = 0.59715E-01 rms(broyden)= 0.59668E-01
rms(prec ) = 0.95314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
2.2103 1.1572 1.1572 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3476.25654034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.45817902
PAW double counting = 6654.58953289 -6556.70638028
entropy T*S EENTRO = 0.01777683
eigenvalues EBANDS = -694.23667944
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59397010 eV
energy without entropy = -134.61174693 energy(sigma->0) = -134.59989571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1983015E-01 (-0.4955449E-02)
number of electron 64.0000016 magnetization
augmentation part 0.4926553 magnetization
Broyden mixing:
rms(total) = 0.40203E-01 rms(broyden)= 0.40184E-01
rms(prec ) = 0.68409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
1.9835 1.9835 0.9563 1.1705 1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3483.34349475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.73673777
PAW double counting = 6654.13805918 -6556.24864896
entropy T*S EENTRO = 0.01695914
eigenvalues EBANDS = -687.41389355
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57413994 eV
energy without entropy = -134.59109909 energy(sigma->0) = -134.57979299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.9090297E-02 (-0.9487290E-03)
number of electron 64.0000016 magnetization
augmentation part 0.4919083 magnetization
Broyden mixing:
rms(total) = 0.17235E-01 rms(broyden)= 0.17230E-01
rms(prec ) = 0.43109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
2.4947 2.4947 1.0143 1.0143 1.1319 1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3488.74049301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.87973376
PAW double counting = 6615.53973762 -6517.61709670
entropy T*S EENTRO = 0.01835668
eigenvalues EBANDS = -682.18542923
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56504965 eV
energy without entropy = -134.58340632 energy(sigma->0) = -134.57116854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.5557909E-02 (-0.8247615E-03)
number of electron 64.0000016 magnetization
augmentation part 0.4918656 magnetization
Broyden mixing:
rms(total) = 0.12822E-01 rms(broyden)= 0.12820E-01
rms(prec ) = 0.27626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
3.0215 2.5928 0.9482 1.2290 1.2290 1.1772 1.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3495.47450833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.09280795
PAW double counting = 6602.02038248 -6504.07965044
entropy T*S EENTRO = 0.01837273
eigenvalues EBANDS = -675.67703735
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55949174 eV
energy without entropy = -134.57786447 energy(sigma->0) = -134.56561598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4769667E-02 (-0.6640973E-03)
number of electron 64.0000016 magnetization
augmentation part 0.4913309 magnetization
Broyden mixing:
rms(total) = 0.10745E-01 rms(broyden)= 0.10742E-01
rms(prec ) = 0.17399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
3.6276 2.3715 2.1933 1.1084 1.1084 0.9479 1.0307 1.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3499.68489430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14183985
PAW double counting = 6572.59221317 -6474.63747884
entropy T*S EENTRO = 0.01716935
eigenvalues EBANDS = -671.53325186
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56426140 eV
energy without entropy = -134.58143075 energy(sigma->0) = -134.56998452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5719126E-02 (-0.2108189E-03)
number of electron 64.0000016 magnetization
augmentation part 0.4921109 magnetization
Broyden mixing:
rms(total) = 0.63637E-02 rms(broyden)= 0.63610E-02
rms(prec ) = 0.10313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8114
4.7828 2.6241 2.2363 1.2560 1.2560 0.9728 0.9728 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3501.69016387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17711729
PAW double counting = 6580.44158540 -6482.48808978
entropy T*S EENTRO = 0.01756099
eigenvalues EBANDS = -669.56813179
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56998053 eV
energy without entropy = -134.58754152 energy(sigma->0) = -134.57583419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5096683E-02 (-0.1919448E-03)
number of electron 64.0000016 magnetization
augmentation part 0.4923714 magnetization
Broyden mixing:
rms(total) = 0.50078E-02 rms(broyden)= 0.50036E-02
rms(prec ) = 0.72894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8068
5.5690 2.5684 2.2899 1.2194 1.2194 1.1754 0.9623 0.9623 1.0508 1.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3502.64316714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17496786
PAW double counting = 6578.98112051 -6481.02843640
entropy T*S EENTRO = 0.01824117
eigenvalues EBANDS = -668.61794444
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57507721 eV
energy without entropy = -134.59331838 energy(sigma->0) = -134.58115760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2894884E-02 (-0.3357490E-04)
number of electron 64.0000016 magnetization
augmentation part 0.4922509 magnetization
Broyden mixing:
rms(total) = 0.31791E-02 rms(broyden)= 0.31784E-02
rms(prec ) = 0.49563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8919
6.2286 2.8376 2.3438 1.8490 1.2663 1.2663 1.0815 1.0815 1.0637 0.8961
0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3502.76582205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16719688
PAW double counting = 6582.81832187 -6484.86535986
entropy T*S EENTRO = 0.01794356
eigenvalues EBANDS = -668.49039373
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57797210 eV
energy without entropy = -134.59591566 energy(sigma->0) = -134.58395328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3819945E-02 (-0.5124267E-04)
number of electron 64.0000016 magnetization
augmentation part 0.4922634 magnetization
Broyden mixing:
rms(total) = 0.16693E-02 rms(broyden)= 0.16685E-02
rms(prec ) = 0.27117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
7.0654 3.3911 2.4274 2.2697 1.0438 1.0438 1.1804 1.1804 1.1087 0.9380
0.9993 0.9993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3502.88066130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15598847
PAW double counting = 6586.39948309 -6488.44682263
entropy T*S EENTRO = 0.01781808
eigenvalues EBANDS = -668.36773897
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58179204 eV
energy without entropy = -134.59961012 energy(sigma->0) = -134.58773140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1450672E-02 (-0.1335657E-04)
number of electron 64.0000016 magnetization
augmentation part 0.4919397 magnetization
Broyden mixing:
rms(total) = 0.17749E-02 rms(broyden)= 0.17744E-02
rms(prec ) = 0.23416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9786
7.5461 3.5175 2.3584 2.3584 1.1060 1.1060 1.2249 1.2249 1.2279 1.2279
0.9239 0.9500 0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3502.99725820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15609296
PAW double counting = 6587.04403348 -6489.09240926
entropy T*S EENTRO = 0.01783869
eigenvalues EBANDS = -668.25168163
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58324271 eV
energy without entropy = -134.60108141 energy(sigma->0) = -134.58918894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6874345E-03 (-0.7916479E-05)
number of electron 64.0000016 magnetization
augmentation part 0.4918085 magnetization
Broyden mixing:
rms(total) = 0.10130E-02 rms(broyden)= 0.10123E-02
rms(prec ) = 0.13947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9541
7.7550 3.7408 2.4147 2.4147 1.0881 1.0881 1.3241 1.3241 1.2435 1.2435
0.9227 0.9227 0.9375 0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3503.00965606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15486937
PAW double counting = 6584.69971029 -6486.74814735
entropy T*S EENTRO = 0.01795894
eigenvalues EBANDS = -668.23880658
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58393015 eV
energy without entropy = -134.60188909 energy(sigma->0) = -134.58991646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3798278E-03 (-0.2578646E-05)
number of electron 64.0000016 magnetization
augmentation part 0.4919357 magnetization
Broyden mixing:
rms(total) = 0.74994E-03 rms(broyden)= 0.74968E-03
rms(prec ) = 0.98316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0490
8.2106 4.6267 2.7590 2.4845 2.1295 1.0743 1.0743 1.2288 1.2288 1.0669
1.0669 1.0242 0.8889 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3502.99810899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15400450
PAW double counting = 6583.69182603 -6485.73987772
entropy T*S EENTRO = 0.01794767
eigenvalues EBANDS = -668.25024270
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58430998 eV
energy without entropy = -134.60225765 energy(sigma->0) = -134.59029253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 377
total energy-change (2. order) :-0.2557782E-03 (-0.1868815E-05)
number of electron 64.0000016 magnetization
augmentation part 0.4920403 magnetization
Broyden mixing:
rms(total) = 0.58368E-03 rms(broyden)= 0.58350E-03
rms(prec ) = 0.70039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0398
8.4855 4.9258 2.8589 2.4391 2.0207 1.1228 1.1228 1.2515 1.2515 1.0937
1.0937 1.0442 0.9237 0.9583 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3503.00225262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15437416
PAW double counting = 6583.04116809 -6485.08892433
entropy T*S EENTRO = 0.01793464
eigenvalues EBANDS = -668.24700692
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58456575 eV
energy without entropy = -134.60250040 energy(sigma->0) = -134.59054397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6385353E-04 (-0.5751328E-06)
number of electron 64.0000016 magnetization
augmentation part 0.4920348 magnetization
Broyden mixing:
rms(total) = 0.18838E-03 rms(broyden)= 0.18819E-03
rms(prec ) = 0.26985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0779
8.6353 5.5679 2.9721 2.4757 1.9955 1.9955 1.0961 1.0961 1.0722 1.0722
1.1799 1.1799 1.2650 0.9584 0.9584 0.9020 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3503.00908835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15455811
PAW double counting = 6583.58050198 -6485.62828572
entropy T*S EENTRO = 0.01788797
eigenvalues EBANDS = -668.24034484
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58462961 eV
energy without entropy = -134.60251758 energy(sigma->0) = -134.59059226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.5392341E-04 (-0.6711170E-06)
number of electron 64.0000016 magnetization
augmentation part 0.4919717 magnetization
Broyden mixing:
rms(total) = 0.34229E-03 rms(broyden)= 0.34215E-03
rms(prec ) = 0.39039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0832
8.8417 5.8805 3.2003 2.5695 2.1456 2.1456 1.1320 1.1320 1.0840 1.0840
1.2156 1.2156 1.0326 1.0326 1.0203 0.9560 0.9560 0.8544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3503.01760562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15483941
PAW double counting = 6583.94024296 -6485.98807578
entropy T*S EENTRO = 0.01787863
eigenvalues EBANDS = -668.23210435
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58468353 eV
energy without entropy = -134.60256216 energy(sigma->0) = -134.59064307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1594309E-04 (-0.1512465E-06)
number of electron 64.0000016 magnetization
augmentation part 0.4919731 magnetization
Broyden mixing:
rms(total) = 0.23202E-03 rms(broyden)= 0.23199E-03
rms(prec ) = 0.26348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0971
8.9054 6.2509 3.4937 2.6587 2.3562 1.5329 1.5329 1.5291 1.1157 1.1157
1.1731 1.1731 1.0878 1.0878 1.2198 0.9372 0.9372 0.8834 0.8544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3503.01430421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15456740
PAW double counting = 6583.84647961 -6485.89426384
entropy T*S EENTRO = 0.01789216
eigenvalues EBANDS = -668.23521183
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58469947 eV
energy without entropy = -134.60259164 energy(sigma->0) = -134.59066353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8146969E-05 (-0.2507609E-06)
number of electron 64.0000016 magnetization
augmentation part 0.4919731 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1762.89414980
-Hartree energ DENC = -3503.01006049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15431148
PAW double counting = 6583.71234959 -6485.76011617
entropy T*S EENTRO = 0.01791443
eigenvalues EBANDS = -668.23924768
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58470762 eV
energy without entropy = -134.60262205 energy(sigma->0) = -134.59067910
--------------------------------------------------------------------------------------------------------
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 -72.4077 2 -71.8959 3 -72.1010 4 -93.3205 5 -92.9711
6 -93.0572 7 -92.6966 8 -92.6490 9 -92.5812 10 -80.2201
11 -40.1887 12 -40.1069 13 -40.1975 14 -40.0496 15 -40.0630
16 -40.1783 17 -40.3092 18 -40.1899 19 -44.5455 20 -39.6282
21 -39.6399 22 -39.9071 23 -39.7965 24 -39.7768 25 -39.6876
26 -39.7558 27 -39.7414 28 -42.8309 29 -42.6006
E-fermi : -5.0367 XC(G=0): -1.8700 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5814 2.00000
2 -20.2812 2.00000
3 -20.1625 2.00000
4 -19.5418 2.00000
5 -13.5776 2.00000
6 -13.0270 2.00000
7 -12.7105 2.00000
8 -12.6503 2.00000
9 -12.2069 2.00000
10 -11.3089 2.00000
11 -11.1515 2.00000
12 -10.7811 2.00000
13 -9.3800 2.00000
14 -9.2806 2.00000
15 -9.1066 2.00000
16 -8.8589 2.00000
17 -8.7646 2.00000
18 -8.3689 2.00000
19 -8.2315 2.00000
20 -7.9811 2.00000
21 -7.8382 2.00000
22 -7.6521 2.00000
23 -7.4396 2.00000
24 -7.2894 2.00000
25 -7.2673 2.00000
26 -7.2153 2.00000
27 -7.1367 2.00000
28 -6.9494 2.00000
29 -6.9261 2.00000
30 -5.8457 2.00000
31 -5.4117 2.02345
32 -5.1955 1.97696
33 -0.6051 -0.00000
34 -0.3340 -0.00000
35 -0.0725 -0.00000
36 0.0745 -0.00000
37 0.2140 -0.00000
38 0.4176 0.00000
39 0.5072 0.00000
40 0.6778 0.00000
41 0.7089 0.00000
42 0.7791 0.00000
43 0.8912 0.00000
44 0.9224 0.00000
45 1.0394 0.00000
46 1.1219 0.00000
47 1.2013 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5813 2.00000
2 -20.2812 2.00000
3 -20.1624 2.00000
4 -19.5418 2.00000
5 -13.5776 2.00000
6 -13.0269 2.00000
7 -12.7104 2.00000
8 -12.6503 2.00000
9 -12.2068 2.00000
10 -11.3087 2.00000
11 -11.1513 2.00000
12 -10.7810 2.00000
13 -9.3799 2.00000
14 -9.2805 2.00000
15 -9.1065 2.00000
16 -8.8589 2.00000
17 -8.7645 2.00000
18 -8.3689 2.00000
19 -8.2314 2.00000
20 -7.9811 2.00000
21 -7.8383 2.00000
22 -7.6522 2.00000
23 -7.4394 2.00000
24 -7.2893 2.00000
25 -7.2671 2.00000
26 -7.2153 2.00000
27 -7.1366 2.00000
28 -6.9493 2.00000
29 -6.9262 2.00000
30 -5.8455 2.00000
31 -5.4113 2.02357
32 -5.1953 1.97655
33 -0.6128 -0.00000
34 -0.2523 -0.00000
35 -0.0505 -0.00000
36 0.1076 -0.00000
37 0.1533 -0.00000
38 0.4494 0.00000
39 0.4945 0.00000
40 0.6960 0.00000
41 0.7715 0.00000
42 0.7991 0.00000
43 0.8718 0.00000
44 0.9039 0.00000
45 0.9730 0.00000
46 1.0240 0.00000
47 1.1372 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5813 2.00000
2 -20.2811 2.00000
3 -20.1624 2.00000
4 -19.5418 2.00000
5 -13.5775 2.00000
6 -13.0269 2.00000
7 -12.7104 2.00000
8 -12.6502 2.00000
9 -12.2068 2.00000
10 -11.3088 2.00000
11 -11.1514 2.00000
12 -10.7810 2.00000
13 -9.3799 2.00000
14 -9.2805 2.00000
15 -9.1065 2.00000
16 -8.8588 2.00000
17 -8.7645 2.00000
18 -8.3689 2.00000
19 -8.2315 2.00000
20 -7.9810 2.00000
21 -7.8381 2.00000
22 -7.6522 2.00000
23 -7.4395 2.00000
24 -7.2893 2.00000
25 -7.2672 2.00000
26 -7.2153 2.00000
27 -7.1368 2.00000
28 -6.9494 2.00000
29 -6.9260 2.00000
30 -5.8452 2.00000
31 -5.4111 2.02364
32 -5.1952 1.97627
33 -0.6135 -0.00000
34 -0.3235 -0.00000
35 0.0003 -0.00000
36 0.1097 -0.00000
37 0.2344 -0.00000
38 0.3785 0.00000
39 0.5335 0.00000
40 0.5838 0.00000
41 0.7012 0.00000
42 0.7424 0.00000
43 0.8586 0.00000
44 1.0167 0.00000
45 1.0288 0.00000
46 1.1304 0.00000
47 1.1580 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5812 2.00000
2 -20.2811 2.00000
3 -20.1624 2.00000
4 -19.5417 2.00000
5 -13.5775 2.00000
6 -13.0269 2.00000
7 -12.7103 2.00000
8 -12.6502 2.00000
9 -12.2068 2.00000
10 -11.3086 2.00000
11 -11.1512 2.00000
12 -10.7808 2.00000
13 -9.3798 2.00000
14 -9.2804 2.00000
15 -9.1064 2.00000
16 -8.8587 2.00000
17 -8.7644 2.00000
18 -8.3688 2.00000
19 -8.2313 2.00000
20 -7.9810 2.00000
21 -7.8383 2.00000
22 -7.6522 2.00000
23 -7.4394 2.00000
24 -7.2892 2.00000
25 -7.2671 2.00000
26 -7.2153 2.00000
27 -7.1368 2.00000
28 -6.9494 2.00000
29 -6.9261 2.00000
30 -5.8452 2.00000
31 -5.4110 2.02368
32 -5.1951 1.97588
33 -0.6197 -0.00000
34 -0.2572 -0.00000
35 0.0100 -0.00000
36 0.1673 -0.00000
37 0.2068 -0.00000
38 0.4240 0.00000
39 0.5063 0.00000
40 0.5962 0.00000
41 0.7236 0.00000
42 0.8101 0.00000
43 0.8717 0.00000
44 0.9380 0.00000
45 1.0055 0.00000
46 1.0206 0.00000
47 1.0705 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
13.797 16.564 -0.000 -0.000 -0.000 0.001 0.000 -0.000
16.564 19.889 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.147 -0.002 -0.001 -9.871 -0.004 -0.001
-0.000 -0.000 -0.002 -7.098 -0.008 -0.004 -9.794 -0.013
-0.000 -0.000 -0.001 -0.008 -7.147 -0.001 -0.013 -9.870
0.001 0.001 -9.871 -0.004 -0.001 -12.975 -0.006 -0.002
0.000 0.000 -0.004 -9.794 -0.013 -0.006 -12.857 -0.020
-0.000 -0.000 -0.001 -0.013 -9.870 -0.002 -0.020 -12.975
total augmentation occupancy for first ion, spin component: 1
7.509 -3.434 -0.020 -0.002 0.016 0.004 -0.001 -0.006
-3.434 1.647 0.028 0.006 -0.010 -0.004 0.001 0.004
-0.020 0.028 2.359 0.014 0.023 -0.432 -0.008 -0.006
-0.002 0.006 0.014 2.058 0.054 -0.008 -0.243 -0.033
0.016 -0.010 0.023 0.054 2.351 -0.006 -0.033 -0.430
0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2173.00001 -201.21087 -208.89691 189.54729 -66.91267 19.87960
Hartree 2512.06491 508.36912 482.59356 99.52280 -51.68605 11.80757
E(xc) -230.17602 -230.82282 -230.75739 0.18998 -0.02076 0.12237
Local -5325.02737 -961.41038 -927.26249 -285.44973 118.99332 -26.59032
n-local 108.85349 106.65152 104.35931 1.33681 0.65486 0.28817
augment -20.34227 -20.06802 -20.90027 0.07752 0.22435 -0.27190
Kinetic 772.60397 789.66085 792.15191 -5.06078 -1.28564 -5.22241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5539920 -3.3613282 -3.2429945 0.1638938 -0.0325947 0.0130928
in kB -2.6361692 -2.4932610 -2.4054872 0.1215680 -0.0241771 0.0097116
external PRESSURE = -2.5116391 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
-----------------------------------------------------------------------------------------------
0.537E+02 0.231E+02 -.184E+02 -.537E+02 -.217E+02 0.187E+02 0.197E-01 -.137E+01 -.344E+00 -.169E-03 0.700E-04 0.383E-04
-.501E+02 -.931E+01 -.277E+02 0.493E+02 0.977E+01 0.265E+02 0.789E+00 -.456E+00 0.123E+01 0.188E-03 0.596E-04 0.125E-03
0.340E+02 0.406E+02 0.646E+02 -.277E+02 -.405E+02 -.580E+02 -.638E+01 -.282E-01 -.661E+01 0.151E-03 -.723E-04 -.137E-03
0.254E+02 -.944E+02 -.100E+03 -.259E+02 0.955E+02 0.103E+03 0.588E+00 -.113E+01 -.237E+01 -.626E-03 0.830E-04 0.571E-03
0.115E+03 -.373E+01 0.205E+02 -.118E+03 0.417E+01 -.208E+02 0.245E+01 -.440E+00 0.347E+00 -.181E-03 0.443E-04 -.489E-05
-.140E+02 0.138E+03 -.136E+02 0.145E+02 -.140E+03 0.138E+02 -.569E+00 0.207E+01 -.197E+00 -.522E-04 -.206E-03 0.485E-04
-.675E+02 0.133E+01 0.120E+03 0.674E+02 -.169E+01 -.122E+03 0.192E+00 0.353E+00 0.219E+01 -.537E-04 -.602E-05 -.883E-03
-.103E+03 -.601E+02 -.337E+02 0.104E+03 0.608E+02 0.338E+02 -.186E+01 -.656E+00 -.145E+00 0.816E-03 0.315E-03 0.178E-03
0.326E+02 0.479E+02 -.125E+03 -.331E+02 -.485E+02 0.128E+03 0.595E+00 0.652E+00 -.237E+01 -.303E-03 -.301E-03 0.715E-03
-.821E+02 -.107E+03 0.802E+02 0.117E+03 0.101E+03 -.671E+02 -.346E+02 0.593E+01 -.131E+02 -.972E-03 0.228E-03 -.384E-03
0.220E+02 -.461E+02 -.138E+02 -.238E+02 0.486E+02 0.142E+02 0.183E+01 -.251E+01 -.359E+00 -.391E-04 -.890E-05 0.199E-04
-.167E+02 -.769E+01 -.468E+02 0.186E+02 0.721E+01 0.493E+02 -.190E+01 0.475E+00 -.251E+01 -.633E-04 0.174E-04 0.372E-04
0.214E+02 -.366E+02 0.397E+01 -.222E+02 0.396E+02 -.404E+01 0.788E+00 -.299E+01 0.644E-01 0.426E-05 -.739E-05 0.451E-05
0.242E+02 0.175E+02 -.262E+02 -.258E+02 -.189E+02 0.285E+02 0.161E+01 0.141E+01 -.223E+01 0.623E-05 0.134E-04 -.139E-04
0.197E+02 0.154E+02 0.371E+02 -.204E+02 -.167E+02 -.397E+02 0.774E+00 0.129E+01 0.267E+01 -.113E-04 0.144E-04 0.394E-04
-.144E+02 0.282E+02 0.285E+02 0.163E+02 -.287E+02 -.308E+02 -.190E+01 0.516E+00 0.233E+01 -.377E-04 -.267E-04 0.149E-04
0.231E+02 0.409E+02 0.601E+00 -.254E+02 -.430E+02 -.781E+00 0.232E+01 0.202E+01 0.187E+00 0.157E-04 0.109E-04 0.153E-04
-.131E+02 0.240E+02 -.365E+02 0.146E+02 -.244E+02 0.391E+02 -.154E+01 0.451E+00 -.264E+01 -.332E-04 -.359E-04 0.133E-05
0.270E+02 -.392E+02 0.967E+02 -.298E+02 0.415E+02 -.104E+03 0.275E+01 -.224E+01 0.749E+01 -.287E-03 0.175E-03 -.537E-03
-.140E+02 -.342E+02 0.358E+02 0.148E+02 0.367E+02 -.374E+02 -.758E+00 -.252E+01 0.158E+01 0.310E-04 -.333E-04 -.380E-04
-.228E+02 0.354E+02 0.313E+02 0.241E+02 -.378E+02 -.326E+02 -.128E+01 0.243E+01 0.134E+01 0.143E-04 0.502E-04 -.305E-04
-.242E+02 -.156E+02 0.279E+02 0.256E+02 0.162E+02 -.306E+02 -.138E+01 -.575E+00 0.265E+01 0.215E-04 -.222E-05 0.184E-04
-.265E+02 0.166E+02 -.251E+02 0.282E+02 -.185E+02 0.267E+02 -.179E+01 0.185E+01 -.164E+01 0.866E-05 0.317E-04 -.914E-05
-.740E+01 -.396E+02 -.223E+02 0.714E+01 0.423E+02 0.238E+02 0.264E+00 -.263E+01 -.152E+01 0.366E-04 -.398E-04 0.853E-05
0.244E+02 -.158E+02 -.278E+02 -.270E+02 0.174E+02 0.282E+02 0.257E+01 -.161E+01 -.443E+00 0.427E-04 -.192E-04 0.355E-04
-.145E+02 0.352E+01 -.447E+02 0.162E+02 -.328E+01 0.472E+02 -.168E+01 -.239E+00 -.250E+01 -.977E-05 -.183E-05 -.751E-06
0.654E+01 0.446E+02 -.142E+02 -.729E+01 -.476E+02 0.138E+02 0.754E+00 0.294E+01 0.369E+00 0.123E-04 0.420E-04 0.384E-04
0.281E+02 0.726E+02 0.400E+02 -.308E+02 -.787E+02 -.427E+02 0.271E+01 0.616E+01 0.273E+01 -.812E-05 -.541E-04 -.429E-04
0.419E+02 -.447E+02 0.414E+01 -.470E+02 0.497E+02 -.327E+01 0.511E+01 -.503E+01 -.868E+00 0.230E-04 0.476E-05 -.203E-04
-----------------------------------------------------------------------------------------------
0.295E+02 -.413E+01 0.147E+02 0.000E+00 -.213E-13 0.542E-13 -.295E+02 0.414E+01 -.147E+02 -.148E-02 0.345E-03 -.192E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.11311 5.65110 6.25748 0.013621 0.016327 -0.004034
11.38595 5.78881 6.59066 -0.006081 0.004145 0.014611
9.10527 5.27882 4.99429 -0.084104 0.061606 0.010374
5.14582 7.02982 6.49880 0.001627 -0.006968 0.035291
2.38684 5.77777 5.96726 -0.003992 0.001288 -0.008052
4.78832 4.03026 6.31562 0.009055 -0.007549 0.005167
10.79330 5.58063 4.95611 0.012932 -0.009190 -0.005609
12.93369 6.52331 6.91782 -0.012727 -0.000890 -0.013899
10.41873 5.18155 7.91766 0.004572 0.008243 -0.012062
6.24273 7.26117 5.26452 0.041395 -0.035649 0.020208
4.26578 8.22330 6.66085 0.011264 -0.011120 -0.002486
6.03129 6.79941 7.67201 -0.006606 -0.000076 -0.010631
2.02209 7.22361 5.93438 0.001269 0.004866 -0.006612
1.61888 5.09069 7.04769 0.000176 0.001581 -0.002738
2.02042 5.14551 4.66308 0.002891 -0.001462 0.003123
5.72210 3.78138 5.17595 0.000697 -0.002035 -0.003121
3.64967 3.06774 6.22182 0.004582 0.003254 0.006690
5.53218 3.81565 7.59222 0.000178 0.001273 -0.006506
5.89308 7.52271 4.39774 0.003874 0.004801 -0.030750
11.16738 6.81389 4.19852 0.000488 0.004287 -0.001788
11.40917 4.38488 4.30170 -0.014674 0.006110 0.001251
13.60488 6.79565 5.60863 -0.000966 0.001305 0.003402
13.80908 5.61689 7.72092 -0.003231 -0.006860 0.002552
12.80188 7.81242 7.66417 -0.003444 0.003913 0.004795
9.16900 5.96834 8.13658 -0.005409 0.000843 -0.002708
11.26773 5.31230 9.14443 0.001417 -0.000250 0.004120
10.05528 3.74444 7.73732 0.001441 -0.007083 0.002505
8.72680 4.42047 4.60695 -0.015096 0.001190 0.000053
8.38607 5.99308 5.11187 0.044849 -0.035900 -0.003149
-----------------------------------------------------------------------------------
total drift: 0.012433 0.013883 -0.015636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5847076206 eV
energy without entropy= -134.6026220507 energy(sigma->0) = -134.59067910
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.195 0.006 3.169
2 0.969 2.198 0.006 3.173
3 0.956 2.250 0.013 3.219
4 0.681 0.969 0.261 1.911
5 0.693 0.988 0.167 1.848
6 0.693 0.992 0.164 1.849
7 0.678 0.982 0.241 1.901
8 0.690 0.992 0.169 1.852
9 0.690 0.987 0.169 1.846
10 1.246 2.941 0.010 4.197
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.161
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 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 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411359. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3192. 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): 147.352
User time (sec): 146.188
System time (sec): 1.164
Elapsed time (sec): 147.531
Maximum memory used (kb): 1196980.
Average memory used (kb): N/A
Minor page faults: 165468
Major page faults: 0
Voluntary context switches: 2733