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 2024.01.31 21:17:37
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 = 1.41 0.77 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE C 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 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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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
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
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.477 0.489 0.545- 26 1.83 25 1.91 24 1.95
2 0.592 0.589 0.428- 7 1.52 3 1.53 6 1.54
3 0.588 0.682 0.468- 9 1.07 8 1.08 2 1.53 4 1.53
4 0.656 0.685 0.544- 11 1.08 10 1.08 3 1.53 5 1.55
5 0.721 0.606 0.526- 13 1.09 12 1.09 6 1.53 4 1.55
6 0.691 0.565 0.437- 14 1.09 15 1.10 5 1.53 2 1.54
7 0.554 0.580 0.334- 18 1.09 16 1.10 17 1.10 2 1.52
8 0.606 0.729 0.417- 3 1.08
9 0.522 0.700 0.490- 3 1.07
10 0.690 0.748 0.545- 4 1.08
11 0.624 0.677 0.608- 4 1.08
12 0.790 0.627 0.524- 5 1.09
13 0.715 0.557 0.580- 5 1.09
14 0.705 0.494 0.432- 6 1.09
15 0.727 0.597 0.382- 6 1.10
16 0.592 0.624 0.289- 7 1.10
17 0.484 0.600 0.331- 7 1.10
18 0.559 0.512 0.309- 7 1.09
19 0.396 0.383 0.469- 24 0.78
20 0.356 0.531 0.644- 25 0.71
21 0.537 0.430 0.671- 26 0.83
22 0.338 0.502 0.433- 27 0.93
23 0.334 0.533 0.508- 27 0.97
24 0.442 0.376 0.491- 19 0.78 1 1.95
25 0.374 0.540 0.600- 20 0.71 1 1.91
26 0.551 0.474 0.642- 21 0.83 1 1.83
27 0.306 0.480 0.482- 22 0.93 23 0.97
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.477077710 0.489071970 0.545292840
0.592160330 0.588632880 0.428154590
0.587852330 0.682068130 0.468356180
0.656322600 0.684520740 0.543772810
0.720866170 0.605720670 0.526449470
0.691353000 0.565234170 0.437399310
0.554286660 0.580211380 0.334456800
0.606253600 0.728644670 0.416988850
0.522096890 0.700247290 0.489814360
0.690449230 0.748079790 0.545159170
0.624207810 0.677033010 0.607923140
0.790287260 0.626850260 0.524083740
0.715088840 0.556781040 0.579607480
0.705344570 0.493910530 0.432258260
0.726712270 0.597468890 0.381995190
0.591713050 0.623919850 0.289459780
0.483995580 0.599751720 0.330787580
0.559237240 0.512252780 0.308775790
0.395542710 0.383034300 0.468645600
0.356431080 0.531431610 0.643604150
0.537388430 0.429677030 0.671158970
0.338099140 0.502112450 0.433376830
0.333631980 0.533089270 0.508170920
0.442215200 0.376041840 0.491220530
0.374000360 0.540058840 0.600233680
0.550887810 0.474398830 0.641687260
0.306462040 0.480145060 0.482362430
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 56
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 1721 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 6 16 4
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 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 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 = 118.71 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 78.0000 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 = 0.45E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.466318 0.881212 2.958615 0.217452
Thomas-Fermi vector in A = 1.456112
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 17
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.47707771 0.48907197 0.54529284
0.59216033 0.58863288 0.42815459
0.58785233 0.68206813 0.46835618
0.65632260 0.68452074 0.54377281
0.72086617 0.60572067 0.52644947
0.69135300 0.56523417 0.43739931
0.55428666 0.58021138 0.33445680
0.60625360 0.72864467 0.41698885
0.52209689 0.70024729 0.48981436
0.69044923 0.74807979 0.54515917
0.62420781 0.67703301 0.60792314
0.79028726 0.62685026 0.52408374
0.71508884 0.55678104 0.57960748
0.70534457 0.49391053 0.43225826
0.72671227 0.59746889 0.38199519
0.59171305 0.62391985 0.28945978
0.48399558 0.59975172 0.33078758
0.55923724 0.51225278 0.30877579
0.39554271 0.38303430 0.46864560
0.35643108 0.53143161 0.64360415
0.53738843 0.42967703 0.67115897
0.33809914 0.50211245 0.43337683
0.33363198 0.53308927 0.50817092
0.44221520 0.37604184 0.49122053
0.37400036 0.54005884 0.60023368
0.55088781 0.47439883 0.64168726
0.30646204 0.48014506 0.48236243
position of ions in cartesian coordinates (Angst):
7.15616565 7.33607955 8.17939260
8.88240495 8.82949320 6.42231885
8.81778495 10.23102195 7.02534270
9.84483900 10.26781110 8.15659215
10.81299255 9.08581005 7.89674205
10.37029500 8.47851255 6.56098965
8.31429990 8.70317070 5.01685200
9.09380400 10.92967005 6.25483275
7.83145335 10.50370935 7.34721540
10.35673845 11.22119685 8.17738755
9.36311715 10.15549515 9.11884710
11.85430890 9.40275390 7.86125610
10.72633260 8.35171560 8.69411220
10.58016855 7.40865795 6.48387390
10.90068405 8.96203335 5.72992785
8.87569575 9.35879775 4.34189670
7.25993370 8.99627580 4.96181370
8.38855860 7.68379170 4.63163685
5.93314065 5.74551450 7.02968400
5.34646620 7.97147415 9.65406225
8.06082645 6.44515545 10.06738455
5.07148710 7.53168675 6.50065245
5.00447970 7.99633905 7.62256380
6.63322800 5.64062760 7.36830795
5.61000540 8.10088260 9.00350520
8.26331715 7.11598245 9.62530890
4.59693060 7.20217590 7.23543645
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 179036. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2939. kBytes
fftplans : 36847. kBytes
grid : 95027. kBytes
one-center: 419. kBytes
wavefun : 13804. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 78.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1635
Maximum index for augmentation-charges 1616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6694417E+03 (-0.2102756E+04)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9167.53732733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.27415858
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.05239737
eigenvalues EBANDS = -622.22612211
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 669.44167062 eV
energy without entropy = 669.38927324 energy(sigma->0) = 669.42420483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5447260E+03 (-0.5063620E+03)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9167.53732733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.27415858
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01497755
eigenvalues EBANDS = -1166.91473884
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 124.71563407 eV
energy without entropy = 124.70065652 energy(sigma->0) = 124.71064155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2574807E+03 (-0.2551796E+03)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9167.53732733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.27415858
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1424.39210019
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.76510902 eV
energy without entropy = -132.77670484 energy(sigma->0) = -132.76897429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2426543E+02 (-0.2416013E+02)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9167.53732733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.27415858
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1448.65753423
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.03054307 eV
energy without entropy = -157.04213888 energy(sigma->0) = -157.03440834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.5857281E+00 (-0.5853057E+00)
number of electron 77.9999931 magnetization
augmentation part 12.1389930 magnetization
Broyden mixing:
rms(total) = 0.24922E+01 rms(broyden)= 0.24902E+01
rms(prec ) = 0.29182E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9167.53732733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.27415858
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1449.24326232
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.61627116 eV
energy without entropy = -157.62786697 energy(sigma->0) = -157.62013643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1950321E+02 (-0.5406410E+01)
number of electron 77.9999941 magnetization
augmentation part 11.3158878 magnetization
Broyden mixing:
rms(total) = 0.10766E+01 rms(broyden)= 0.10758E+01
rms(prec ) = 0.11972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9335.66971734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.83703023
PAW double counting = 4943.11535578 -4990.61009975
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1271.65999673
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.11306335 eV
energy without entropy = -138.12465916 energy(sigma->0) = -138.11692862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1680250E+01 (-0.6986848E+00)
number of electron 77.9999943 magnetization
augmentation part 11.1650035 magnetization
Broyden mixing:
rms(total) = 0.61767E+00 rms(broyden)= 0.61750E+00
rms(prec ) = 0.67562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
1.2199 1.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9402.31619268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.12607172
PAW double counting = 6119.95829995 -6170.05486825
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1204.02048890
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.43281370 eV
energy without entropy = -136.44440952 energy(sigma->0) = -136.43667898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.6608589E+00 (-0.1135687E+00)
number of electron 77.9999942 magnetization
augmentation part 11.1753618 magnetization
Broyden mixing:
rms(total) = 0.16346E+00 rms(broyden)= 0.16337E+00
rms(prec ) = 0.20418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
2.3288 1.0560 1.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9446.22148537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.19443274
PAW double counting = 7149.84848611 -7202.54581823
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1158.92193446
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.77195476 eV
energy without entropy = -135.78355057 energy(sigma->0) = -135.77582003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1040382E+00 (-0.2296636E-01)
number of electron 77.9999942 magnetization
augmentation part 11.1532791 magnetization
Broyden mixing:
rms(total) = 0.60160E-01 rms(broyden)= 0.60115E-01
rms(prec ) = 0.96665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
2.2655 1.3916 0.9948 0.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9468.67304240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.12389104
PAW double counting = 7460.31842037 -7513.54459315
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1136.76695692
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66791660 eV
energy without entropy = -135.67951241 energy(sigma->0) = -135.67178187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1875861E-01 (-0.5056338E-02)
number of electron 77.9999942 magnetization
augmentation part 11.1419296 magnetization
Broyden mixing:
rms(total) = 0.38482E-01 rms(broyden)= 0.38455E-01
rms(prec ) = 0.69502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
2.1533 1.8936 1.0260 1.0260 0.8497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9477.52220259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.29023194
PAW double counting = 7461.28226448 -7514.27354897
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1128.30026730
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.64915799 eV
energy without entropy = -135.66075380 energy(sigma->0) = -135.65302326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.9759264E-02 (-0.1254717E-02)
number of electron 77.9999942 magnetization
augmentation part 11.1493676 magnetization
Broyden mixing:
rms(total) = 0.19482E-01 rms(broyden)= 0.19474E-01
rms(prec ) = 0.47632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
2.2975 2.2975 1.0875 1.0875 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9485.07579458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.36572151
PAW double counting = 7448.47118270 -7501.40324996
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1120.87162284
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.63939872 eV
energy without entropy = -135.65099453 energy(sigma->0) = -135.64326399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.4545195E-02 (-0.8236546E-03)
number of electron 77.9999942 magnetization
augmentation part 11.1490998 magnetization
Broyden mixing:
rms(total) = 0.12558E-01 rms(broyden)= 0.12555E-01
rms(prec ) = 0.30936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
3.0445 2.4698 1.2653 1.2653 0.9045 0.9675 0.9675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9495.21266361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.51636680
PAW double counting = 7433.11085135 -7485.92957532
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1110.99419721
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.63485353 eV
energy without entropy = -135.64644934 energy(sigma->0) = -135.63871880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1064500E-02 (-0.7045065E-03)
number of electron 77.9999942 magnetization
augmentation part 11.1483211 magnetization
Broyden mixing:
rms(total) = 0.87187E-02 rms(broyden)= 0.87150E-02
rms(prec ) = 0.17852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
3.9388 2.4591 2.0438 1.1892 1.1892 0.9114 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9504.44191540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.62684357
PAW double counting = 7419.31671074 -7472.03030591
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1101.98161549
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.63591803 eV
energy without entropy = -135.64751384 energy(sigma->0) = -135.63978330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.9876287E-02 (-0.3820693E-03)
number of electron 77.9999942 magnetization
augmentation part 11.1465876 magnetization
Broyden mixing:
rms(total) = 0.63913E-02 rms(broyden)= 0.63862E-02
rms(prec ) = 0.10337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7409
4.6140 2.4922 2.2743 1.0748 1.0748 1.1884 1.0817 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9510.00201186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.67288764
PAW double counting = 7417.47647123 -7470.17912661
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.48837917
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.64579431 eV
energy without entropy = -135.65739012 energy(sigma->0) = -135.64965958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.6332388E-02 (-0.7686071E-04)
number of electron 77.9999942 magnetization
augmentation part 11.1474152 magnetization
Broyden mixing:
rms(total) = 0.32107E-02 rms(broyden)= 0.32085E-02
rms(prec ) = 0.62611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
5.6145 2.7180 2.1638 1.7878 1.0641 1.0641 1.0798 0.9996 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9510.67278810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.65487144
PAW double counting = 7419.07356350 -7471.78081394
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1095.80132406
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.65212670 eV
energy without entropy = -135.66372251 energy(sigma->0) = -135.65599197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.6010779E-02 (-0.5741235E-04)
number of electron 77.9999942 magnetization
augmentation part 11.1477094 magnetization
Broyden mixing:
rms(total) = 0.23332E-02 rms(broyden)= 0.23325E-02
rms(prec ) = 0.40062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8954
6.2046 3.0535 2.2779 1.7505 1.2768 1.2768 1.1114 1.1114 0.9236 0.9236
0.9391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9511.28140370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.64028953
PAW double counting = 7419.83333147 -7472.54138992
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1095.18332932
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.65813748 eV
energy without entropy = -135.66973329 energy(sigma->0) = -135.66200275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3793477E-02 (-0.3588548E-04)
number of electron 77.9999942 magnetization
augmentation part 11.1475163 magnetization
Broyden mixing:
rms(total) = 0.13343E-02 rms(broyden)= 0.13330E-02
rms(prec ) = 0.22785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9875
7.1443 3.5275 2.2915 2.2915 1.4185 1.1161 1.1161 1.1182 0.9546 0.9546
0.9586 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9511.51527134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.63458943
PAW double counting = 7420.91941173 -7473.63142629
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.94359894
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66193096 eV
energy without entropy = -135.67352677 energy(sigma->0) = -135.66579623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1729300E-02 (-0.1327340E-04)
number of electron 77.9999942 magnetization
augmentation part 11.1475283 magnetization
Broyden mixing:
rms(total) = 0.83262E-03 rms(broyden)= 0.83215E-03
rms(prec ) = 0.13487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
7.5870 3.9322 2.3055 2.2144 1.5711 1.3043 1.3043 1.0059 1.0059 0.9341
0.9341 1.0267 1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9511.56095384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.63010051
PAW double counting = 7420.74938779 -7473.46110635
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.89545282
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66366026 eV
energy without entropy = -135.67525607 energy(sigma->0) = -135.66752553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6750992E-03 (-0.5928607E-05)
number of electron 77.9999942 magnetization
augmentation part 11.1475417 magnetization
Broyden mixing:
rms(total) = 0.92544E-03 rms(broyden)= 0.92460E-03
rms(prec ) = 0.12123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0555
8.0148 4.4147 2.4636 2.4636 1.8643 1.4599 1.1163 1.1163 1.0668 1.0668
0.9170 0.9170 0.9481 0.9481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9511.61058416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.63026141
PAW double counting = 7420.62981159 -7473.34264153
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.84554712
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66433536 eV
energy without entropy = -135.67593117 energy(sigma->0) = -135.66820063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3479521E-03 (-0.2564113E-05)
number of electron 77.9999942 magnetization
augmentation part 11.1474314 magnetization
Broyden mixing:
rms(total) = 0.34614E-03 rms(broyden)= 0.34527E-03
rms(prec ) = 0.55323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0465
8.2093 4.8142 2.7092 2.4583 1.6466 1.6466 1.1087 1.1087 1.0790 0.9558
0.9558 0.9595 0.9595 1.0432 1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9511.61773267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.63008280
PAW double counting = 7420.17042860 -7472.88167727
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.84014923
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66468331 eV
energy without entropy = -135.67627912 energy(sigma->0) = -135.66854858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1374020E-03 (-0.6477258E-06)
number of electron 77.9999942 magnetization
augmentation part 11.1474400 magnetization
Broyden mixing:
rms(total) = 0.19705E-03 rms(broyden)= 0.19678E-03
rms(prec ) = 0.35051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0844
8.4108 5.2896 2.9513 2.4294 2.1433 1.5255 1.5255 1.0918 1.0918 0.9806
0.9783 0.9783 0.9471 0.9471 1.0298 1.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9511.62482789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.62998749
PAW double counting = 7420.21086375 -7472.92178183
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.83342668
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66482071 eV
energy without entropy = -135.67641652 energy(sigma->0) = -135.66868598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1094548E-03 (-0.3846655E-06)
number of electron 77.9999942 magnetization
augmentation part 11.1474324 magnetization
Broyden mixing:
rms(total) = 0.14809E-03 rms(broyden)= 0.14800E-03
rms(prec ) = 0.23073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0828
8.5248 5.4830 3.2146 2.4705 1.9491 1.9491 1.0435 1.0435 1.2815 1.2815
1.1645 1.1645 0.9550 0.9844 0.9844 0.9572 0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9511.63065251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.62989270
PAW double counting = 7420.22913142 -7472.94027710
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.82738914
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66493017 eV
energy without entropy = -135.67652598 energy(sigma->0) = -135.66879544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4099439E-04 (-0.1254162E-06)
number of electron 77.9999942 magnetization
augmentation part 11.1474566 magnetization
Broyden mixing:
rms(total) = 0.67093E-04 rms(broyden)= 0.66945E-04
rms(prec ) = 0.12421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1055
8.6108 5.7728 3.5851 2.5906 2.2858 1.7306 1.5547 1.5547 1.0400 1.0400
1.1186 1.1186 1.1735 0.9536 0.9536 0.9540 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9511.63212479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.62968402
PAW double counting = 7420.21975823 -7472.93064028
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.82601280
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66497116 eV
energy without entropy = -135.67656697 energy(sigma->0) = -135.66883643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2137071E-04 (-0.9278537E-07)
number of electron 77.9999942 magnetization
augmentation part 11.1474409 magnetization
Broyden mixing:
rms(total) = 0.71443E-04 rms(broyden)= 0.71395E-04
rms(prec ) = 0.98203E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1112
8.6418 6.1558 4.0291 2.7040 2.4164 1.7957 1.7957 1.0443 1.0443 1.2401
1.2401 1.1949 1.0311 1.0311 0.9471 0.9471 1.0297 0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9511.64388865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.62986001
PAW double counting = 7420.25716117 -7472.96829840
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.81419113
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66499253 eV
energy without entropy = -135.67658834 energy(sigma->0) = -135.66885780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6155346E-05 (-0.2748542E-07)
number of electron 77.9999942 magnetization
augmentation part 11.1474409 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5508.54586365
-Hartree energ DENC = -9511.64445805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.62982571
PAW double counting = 7420.27342929 -7472.98464947
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.81351062
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66499869 eV
energy without entropy = -135.67659450 energy(sigma->0) = -135.66886396
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9482 2 -59.3722 3 -58.3032 4 -58.0532 5 -58.0349
6 -58.4168 7 -58.4359 8 -41.8679 9 -41.7909 10 -41.4212
11 -41.3398 12 -41.3401 13 -41.1883 14 -41.6094 15 -41.8328
16 -41.8916 17 -41.7942 18 -41.7130 19 -48.4827 20 -53.2290
21 -47.5678 22 -45.2769 23 -44.3739 24 -79.5370 25 -80.3519
26 -80.1535 27 -80.0759
E-fermi : -5.2011 XC(G=0): -0.9605 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.0940 2.00000
2 -26.7750 2.00000
3 -26.1925 2.00000
4 -25.5794 2.00000
5 -25.4443 2.00000
6 -25.3332 2.00000
7 -25.0462 2.00000
8 -24.1629 2.00000
9 -23.8615 2.00000
10 -20.8129 2.00000
11 -18.3528 2.00000
12 -17.5213 2.00000
13 -16.0791 2.00000
14 -14.3446 2.00000
15 -13.7375 2.00000
16 -13.0569 2.00000
17 -12.6156 2.00000
18 -11.6699 2.00000
19 -11.4562 2.00000
20 -11.2648 2.00000
21 -11.2079 2.00000
22 -10.2528 2.00000
23 -10.2236 2.00000
24 -10.1765 2.00000
25 -9.7864 2.00000
26 -8.9193 2.00000
27 -8.8480 2.00000
28 -8.2306 2.00000
29 -8.1457 2.00000
30 -8.0625 2.00000
31 -7.9211 2.00000
32 -7.8419 2.00000
33 -7.6715 2.00000
34 -7.2714 2.00000
35 -7.1964 2.00000
36 -6.9851 2.00000
37 -6.6139 2.00000
38 -6.2821 2.00000
39 -5.3695 2.00000
40 -2.8383 -0.00000
41 -0.5040 -0.00000
42 -0.4283 -0.00000
43 -0.0221 -0.00000
44 0.0922 -0.00000
45 0.4013 0.00000
46 0.5450 0.00000
47 0.5667 0.00000
48 0.6456 0.00000
49 0.7480 0.00000
50 0.8429 0.00000
51 0.9051 0.00000
52 1.0322 0.00000
53 1.1222 0.00000
54 1.1983 0.00000
55 1.2582 0.00000
56 1.2896 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
-25.046 0.000 -0.016 0.033 -0.005 7.572 0.000 0.008
0.000 -25.009 0.019 0.015 -0.036 0.000 7.555 -0.009
-0.016 0.019 -24.987 0.004 -0.014 0.008 -0.009 7.544
0.033 0.015 0.004 -24.987 -0.001 -0.016 -0.008 -0.001
-0.005 -0.036 -0.014 -0.001 -25.044 0.002 0.017 0.006
7.572 0.000 0.008 -0.016 0.002 2.423 0.002 -0.002
0.000 7.555 -0.009 -0.008 0.017 0.002 2.430 0.003
0.008 -0.009 7.544 -0.001 0.006 -0.002 0.003 2.436
-0.016 -0.008 -0.001 7.545 0.001 0.006 0.001 0.003
0.002 0.017 0.006 0.001 7.571 -0.001 -0.006 -0.003
-0.000 0.001 0.002 0.003 0.001 -0.008 -0.007 -0.002
-0.002 -0.005 -0.006 -0.004 -0.003 0.012 0.012 0.004
-0.007 0.002 -0.001 -0.000 -0.001 -0.002 0.012 0.001
-0.000 0.001 0.003 -0.007 0.000 0.001 -0.006 0.013
0.001 -0.000 0.004 0.002 -0.007 -0.004 0.001 0.002
-0.011 0.002 -0.001 -0.001 -0.001 -0.004 0.021 0.001
-0.001 0.002 0.004 -0.010 0.001 0.003 -0.010 0.022
0.002 -0.001 0.007 0.005 -0.011 -0.006 0.003 0.003
total augmentation occupancy for first ion, spin component: 1
2.005 0.002 0.001 -0.000 -0.001 0.020 0.005 0.001 0.003 -0.009 -0.002 -0.002 -0.026 -0.109 0.045 0.013
0.002 2.006 -0.001 -0.002 -0.000 0.005 0.021 -0.005 -0.007 -0.004 -0.003 0.007 -0.110 -0.023 -0.111 0.069
0.001 -0.001 2.006 0.002 0.000 0.001 -0.005 0.021 0.012 0.002 0.007 0.005 0.007 0.033 0.065 -0.005
-0.000 -0.002 0.002 2.009 0.001 0.003 -0.007 0.012 0.040 0.003 0.010 0.007 -0.111 0.146 0.137 0.066
-0.001 -0.000 0.000 0.001 2.006 -0.009 -0.004 0.003 0.003 0.022 0.004 0.004 0.081 0.123 0.059 -0.050
0.020 0.005 0.001 0.003 -0.009 0.105 0.008 0.008 0.031 -0.050 -0.015 -0.012 -0.276 -0.295 0.121 0.102
0.005 0.021 -0.005 -0.007 -0.004 0.008 0.111 -0.014 -0.021 -0.040 0.028 0.016 -0.124 -0.151 -0.316 0.034
0.001 -0.005 0.021 0.012 0.003 0.008 -0.014 0.097 0.058 0.005 0.036 0.000 0.045 0.296 0.325 -0.011
0.003 -0.007 0.012 0.040 0.003 0.031 -0.021 0.058 0.192 0.005 0.057 0.016 -0.339 0.271 0.647 0.101
-0.009 -0.004 0.002 0.003 0.022 -0.050 -0.040 0.005 0.005 0.116 0.030 0.009 0.325 0.366 -0.013 -0.120
-0.002 -0.003 0.007 0.010 0.004 -0.015 0.028 0.036 0.057 0.030 1.750 0.108 -0.181 0.394 -0.011 0.111
-0.002 0.007 0.005 0.007 0.004 -0.012 0.016 0.000 0.016 0.009 0.108 0.019 -0.059 0.144 -0.044 0.019
-0.026 -0.110 0.007 -0.111 0.081 -0.276 -0.124 0.045 -0.339 0.325 -0.181 -0.059 3.771 0.829 -0.520 -1.246
-0.109 -0.023 0.033 0.146 0.123 -0.295 -0.151 0.296 0.271 0.366 0.394 0.144 0.829 4.808 0.887 -0.377
0.045 -0.111 0.065 0.137 0.059 0.121 -0.316 0.325 0.647 -0.013 -0.011 -0.044 -0.520 0.887 4.884 0.250
0.013 0.069 -0.005 0.066 -0.050 0.102 0.034 -0.011 0.101 -0.120 0.111 0.019 -1.246 -0.377 0.250 0.442
0.065 0.012 -0.012 -0.088 -0.072 0.097 0.058 -0.102 -0.092 -0.130 -0.230 -0.052 -0.375 -1.602 -0.387 0.150
-0.028 0.066 -0.036 -0.076 -0.038 -0.053 0.098 -0.119 -0.233 0.006 0.031 0.014 0.248 -0.385 -1.723 -0.104
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 3014.89456 1025.74696 1467.90033 723.26442 80.81366 261.53120
Hartree 4247.65098 2526.55912 2737.43490 678.21359 32.60378 140.50883
E(xc) -334.60100 -335.11699 -334.39809 0.08858 0.20491 0.37760
Local -8192.79939 -4491.93900 -5106.71057 -1383.90403 -140.37959 -414.18012
n-local -108.89504 -111.98066 -105.45419 -1.61978 4.10894 4.19724
augment 209.72635 210.52169 207.07833 -0.80982 1.54365 -0.30895
Kinetic 1177.28432 1178.18820 1164.93824 -17.36431 14.43078 10.61524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 20.9989824 9.7175090 38.5271389 -2.1313460 -6.6738753 2.7410349
in kB 9.9686203 4.6130882 18.2895729 -1.0117909 -3.1682168 1.3012219
external PRESSURE = 10.9570938 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.776E+02 0.410E+02 0.400E+02 0.830E+02 -.394E+02 -.461E+02 -.391E+01 -.338E+00 0.145E+01 -.114E-03 0.944E-04 -.661E-05
0.628E+01 0.151E+02 0.930E+02 -.626E+01 -.150E+02 -.927E+02 -.336E+00 0.219E+00 -.374E+00 0.165E-03 0.671E-04 0.276E-03
0.459E+02 -.221E+03 0.408E+02 -.459E+02 0.221E+03 -.398E+02 0.104E+00 -.439E+00 -.516E+00 0.264E-03 -.936E-04 0.200E-03
-.852E+02 -.187E+03 -.126E+03 0.856E+02 0.187E+03 0.126E+03 -.289E+00 -.310E-01 -.526E+00 0.448E-04 -.267E-03 -.170E-03
-.221E+03 -.648E+01 -.870E+02 0.221E+03 0.650E+01 0.876E+02 -.233E+00 0.123E+00 -.808E+00 -.349E-03 0.170E-03 -.632E-04
-.192E+03 0.791E+02 0.114E+03 0.192E+03 -.798E+02 -.113E+03 -.800E+00 0.189E+00 -.438E+00 -.444E-04 0.172E-03 0.248E-03
0.334E+02 -.103E+02 0.230E+03 -.335E+02 0.982E+01 -.230E+03 -.144E+00 0.510E-01 0.397E+00 -.310E-04 -.316E-04 -.732E-04
-.134E+02 -.832E+02 0.561E+02 0.152E+02 0.876E+02 -.610E+02 -.143E+01 -.383E+01 0.410E+01 0.184E-04 -.315E-04 0.320E-04
0.634E+02 -.641E+02 -.124E+02 -.697E+02 0.659E+02 0.144E+02 0.544E+01 -.152E+01 -.179E+01 0.320E-04 -.183E-04 0.165E-04
-.442E+02 -.854E+02 -.175E+02 0.473E+02 0.910E+02 0.176E+02 -.272E+01 -.508E+01 -.166E+00 -.358E-04 -.977E-04 -.165E-04
0.943E+01 -.316E+02 -.822E+02 -.122E+02 0.310E+02 0.879E+02 0.254E+01 0.578E+00 -.518E+01 0.237E-04 -.260E-04 -.717E-04
-.922E+02 -.216E+02 -.852E+01 0.979E+02 0.234E+02 0.840E+01 -.542E+01 -.162E+01 0.136E+00 -.130E-03 0.211E-05 -.497E-05
-.418E+02 0.407E+02 -.635E+02 0.413E+02 -.448E+02 0.680E+02 0.451E+00 0.388E+01 -.425E+01 -.492E-04 0.514E-04 -.495E-04
-.488E+02 0.764E+02 0.232E+02 0.499E+02 -.821E+02 -.236E+02 -.108E+01 0.551E+01 0.378E+00 -.244E-04 0.512E-05 0.116E-04
-.666E+02 -.209E+02 0.694E+02 0.693E+02 0.235E+02 -.739E+02 -.273E+01 -.234E+01 0.411E+01 -.238E-04 0.983E-05 0.305E-04
-.264E+02 -.406E+02 0.787E+02 0.293E+02 0.440E+02 -.823E+02 -.277E+01 -.326E+01 0.345E+01 0.125E-04 0.229E-04 -.332E-04
0.642E+02 -.260E+02 0.489E+02 -.696E+02 0.276E+02 -.492E+02 0.532E+01 -.146E+01 0.332E+00 -.582E-04 0.148E-04 -.261E-04
-.418E+01 0.584E+02 0.655E+02 0.459E+01 -.639E+02 -.676E+02 -.352E+00 0.526E+01 0.200E+01 -.352E-06 -.669E-04 -.301E-04
0.109E+03 0.524E+02 0.743E+02 -.141E+03 -.482E+02 -.896E+02 0.144E+02 -.190E+01 0.699E+01 0.843E-05 0.446E-05 0.180E-05
0.853E+02 0.398E+01 -.152E+03 -.106E+03 -.139E+02 0.203E+03 0.750E+01 0.341E+01 -.179E+02 0.523E-04 0.305E-04 -.698E-04
0.835E+00 0.111E+03 -.110E+03 -.654E+01 -.132E+03 0.125E+03 0.313E+01 0.110E+02 -.748E+01 -.218E-04 -.110E-03 0.909E-04
0.628E+01 -.327E+02 0.112E+03 -.126E+01 0.354E+02 -.123E+03 -.463E+01 -.331E+01 0.724E+01 -.389E-04 -.531E-04 0.643E-04
0.401E+02 -.852E+02 0.449E+01 -.385E+02 0.925E+02 0.165E+01 -.318E+01 -.664E+01 -.322E+01 -.143E-04 -.794E-04 0.284E-04
0.849E+01 0.477E+03 0.131E+03 0.415E+02 -.507E+03 -.114E+03 -.321E+02 0.260E+02 -.892E+01 0.658E-04 -.763E-04 0.122E-04
0.311E+03 -.224E+03 -.247E+03 -.299E+03 0.248E+03 0.184E+03 0.176E+01 -.159E+02 0.317E+02 -.700E-04 0.678E-04 0.221E-03
-.270E+03 0.768E+02 -.396E+03 0.303E+03 -.343E+02 0.390E+03 -.274E+02 -.336E+02 0.243E+01 0.527E-04 -.128E-03 0.265E-03
0.416E+03 0.954E+02 0.128E+03 -.450E+03 -.134E+03 -.109E+03 0.331E+02 0.380E+02 -.202E+02 0.266E-04 -.169E-03 0.160E-03
-----------------------------------------------------------------------------------------------
0.158E+02 -.130E+02 0.702E+01 -.227E-12 -.114E-12 0.284E-13 -.158E+02 0.130E+02 -.702E+01 -.239E-03 -.535E-03 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.15617 7.33608 8.17939 1.523814 1.241357 -4.700034
8.88240 8.82949 6.42232 -0.308583 0.267143 -0.076710
8.81778 10.23102 7.02534 0.017117 -0.954139 0.474838
9.84484 10.26781 8.15659 0.124718 -0.294447 -0.189552
10.81299 9.08581 7.89674 -0.119734 0.148279 -0.169919
10.37029 8.47851 6.56099 -0.790599 -0.501557 0.685582
8.31430 8.70317 5.01685 -0.303393 -0.396773 0.686972
9.09380 10.92967 6.25483 0.295410 0.623982 -0.841204
7.83145 10.50371 7.34722 -0.804045 0.324942 0.214899
10.35674 11.22120 8.17739 0.301533 0.488468 0.021477
9.36312 10.15550 9.11885 -0.260923 -0.090637 0.531104
11.85431 9.40275 7.86126 0.323520 0.103653 0.011099
10.72633 8.35172 8.69411 -0.041733 -0.282614 0.260641
10.58017 7.40866 6.48387 0.060966 -0.235952 -0.062674
10.90068 8.96203 5.72993 -0.012630 0.170107 -0.333048
8.87570 9.35880 4.34190 0.219614 0.206923 -0.162702
7.25993 8.99628 4.96181 -0.109860 0.112459 0.002883
8.38856 7.68379 4.63164 0.056845 -0.226444 -0.087656
5.93314 5.74551 7.02968 -17.616028 2.309281 -8.286066
5.34647 7.97147 9.65406 -13.550852 -6.544840 33.757061
8.06083 6.44516 10.06738 -2.583037 -10.083557 7.085089
5.07149 7.53169 6.50065 0.385379 -0.604732 -4.278791
5.00448 7.99634 7.62256 -1.593100 0.648780 2.929644
6.63323 5.64063 7.36831 17.946804 -3.743078 8.242827
5.61001 8.10088 9.00351 13.222743 8.775194 -30.974369
8.26332 7.11598 9.62531 5.233586 8.926206 -3.382622
4.59693 7.20218 7.23544 -1.617530 -0.388006 -1.358771
-----------------------------------------------------------------------------------
total drift: 0.024201 -0.021539 0.000065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -135.6649986860 eV
energy without entropy= -135.6765944967 energy(sigma->0) = -135.66886396
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.921 1.037 10.158 12.116
2 0.681 1.331 0.029 2.041
3 0.678 1.512 0.032 2.222
4 0.671 1.502 0.030 2.203
5 0.670 1.495 0.029 2.195
6 0.674 1.487 0.030 2.192
7 0.674 1.507 0.027 2.208
8 0.171 0.002 0.000 0.173
9 0.172 0.002 0.000 0.174
10 0.170 0.002 0.000 0.173
11 0.170 0.002 0.000 0.173
12 0.169 0.002 0.000 0.171
13 0.169 0.002 0.000 0.171
14 0.166 0.002 0.000 0.169
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.166 0.002 0.000 0.168
18 0.166 0.002 0.000 0.168
19 0.238 0.015 0.001 0.254
20 0.282 0.020 0.002 0.304
21 0.213 0.012 0.001 0.226
22 0.173 0.007 0.001 0.181
23 0.155 0.007 0.000 0.163
24 1.261 3.022 0.017 4.300
25 1.255 3.150 0.018 4.424
26 1.257 3.022 0.017 4.296
27 1.275 2.949 0.020 4.245
--------------------------------------------------
tot 12.93 22.10 10.41 45.44
total amount of memory used by VASP MPI-rank0 179036. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2939. kBytes
fftplans : 36847. kBytes
grid : 95027. kBytes
one-center: 419. kBytes
wavefun : 13804. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 28.677
User time (sec): 23.805
System time (sec): 4.872
Elapsed time (sec): 36.874
Maximum memory used (kb): 577168.
Average memory used (kb): N/A
Minor page faults: 198992
Major page faults: 0
Voluntary context switches: 9520