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 2025.09.01 13:24:05
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 = 1.11 0.73 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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 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
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 = 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 = 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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.371 0.388 0.326- 3 1.63 8 1.63 9 1.63 7 1.65
2 0.451 0.532 0.490- 5 1.62 3 1.62 6 1.63 4 1.68
3 0.408 0.434 0.424- 2 1.62 1 1.63
4 0.364 0.639 0.469- 10 1.35 2 1.68
5 0.446 0.493 0.594- 11 1.43 2 1.62
6 0.579 0.570 0.475- 12 1.43 2 1.63
7 0.420 0.481 0.255- 13 1.43 1 1.65
8 0.421 0.263 0.308- 14 1.43 1 1.63
9 0.237 0.370 0.317- 15 1.43 1 1.63
10 0.374 0.742 0.504- 17 1.09 18 1.10 4 1.35
11 0.350 0.449 0.638- 19 1.10 20 1.10 21 1.10 5 1.43
12 0.625 0.613 0.394- 22 1.10 23 1.10 24 1.10 6 1.43
13 0.403 0.475 0.161- 25 1.10 27 1.10 26 1.10 7 1.43
14 0.537 0.237 0.314- 28 1.10 30 1.10 29 1.10 8 1.43
15 0.156 0.456 0.331- 33 1.10 31 1.10 32 1.10 9 1.43
16 0.290 0.745 0.618- 36 1.04
17 0.449 0.762 0.542- 10 1.09
18 0.323 0.807 0.473- 10 1.10
19 0.379 0.386 0.686- 11 1.10
20 0.307 0.516 0.675- 11 1.10
21 0.292 0.409 0.591- 11 1.10
22 0.710 0.577 0.386- 12 1.10
23 0.575 0.590 0.335- 12 1.10
24 0.632 0.704 0.398- 12 1.10
25 0.484 0.483 0.127- 13 1.10
26 0.363 0.396 0.141- 13 1.10
27 0.349 0.545 0.140- 13 1.10
28 0.548 0.152 0.288- 14 1.10
29 0.589 0.295 0.275- 14 1.10
30 0.565 0.238 0.384- 14 1.10
31 0.163 0.492 0.398- 15 1.10
32 0.166 0.524 0.282- 15 1.10
33 0.073 0.419 0.322- 15 1.10
34 0.175 0.804 0.656- 36 1.03
35 0.289 0.804 0.717- 36 1.03
36 0.242 0.755 0.676- 34 1.03 35 1.03 16 1.04
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 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 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
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
position of ions in fractional coordinates (direct lattice)
0.371463430 0.388009440 0.325860930
0.450534980 0.532205910 0.490233420
0.407915200 0.434050970 0.424014670
0.363841330 0.638927330 0.468810160
0.445851330 0.492918960 0.593628150
0.579469620 0.569604230 0.475044810
0.420218170 0.481234030 0.255310170
0.421458030 0.263397800 0.307585920
0.236872150 0.370060280 0.317273700
0.373985420 0.741832530 0.504373190
0.350165130 0.448961800 0.638447190
0.625448360 0.612664770 0.393972620
0.402729040 0.475190050 0.161059740
0.536992550 0.236621260 0.314298880
0.156369140 0.456334610 0.330762590
0.289610780 0.745406010 0.617890400
0.448982650 0.762075210 0.542474360
0.322536820 0.806591500 0.473379580
0.379007110 0.385520090 0.686084020
0.306931030 0.516199070 0.674500150
0.291812450 0.409388710 0.591410300
0.709571900 0.577449900 0.385697710
0.574684180 0.590473020 0.335330540
0.632209670 0.704183010 0.398126400
0.483595970 0.482582460 0.126885460
0.363497170 0.396043370 0.141030490
0.348874520 0.544576290 0.139682130
0.548318230 0.152122250 0.287599620
0.588527640 0.294992900 0.275302230
0.564540570 0.238248990 0.384359510
0.162555380 0.492276130 0.398318320
0.166352750 0.524158520 0.281650970
0.073119840 0.419289970 0.322472970
0.175255450 0.803968200 0.655683730
0.289447480 0.804427510 0.717104840
0.241670640 0.755142480 0.675513600
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
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.041666667 0.041666667 0.066666667
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.041667 0.041667 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 68
number of dos NEDOS = 301 number of ions NIONS = 36
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 = 60 NGY = 60 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 160
support grid NGXF= 120 NGYF= 120 NGZF= 160
ions per type = 2 7 6 20 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 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. 19.57 19.57 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
ROPT = -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= -0.329E-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 = 28.09 16.00 12.01 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 99.0000 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 = 0.37E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 60.00 404.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.585871 1.107136 4.670129 0.343245
Thomas-Fermi vector in A = 1.632131
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 18
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
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04166667 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.04166667 0.04166667 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.37146343 0.38800944 0.32586093
0.45053498 0.53220591 0.49023342
0.40791520 0.43405097 0.42401467
0.36384133 0.63892733 0.46881016
0.44585133 0.49291896 0.59362815
0.57946962 0.56960423 0.47504481
0.42021817 0.48123403 0.25531017
0.42145803 0.26339780 0.30758592
0.23687215 0.37006028 0.31727370
0.37398542 0.74183253 0.50437319
0.35016513 0.44896180 0.63844719
0.62544836 0.61266477 0.39397262
0.40272904 0.47519005 0.16105974
0.53699255 0.23662126 0.31429888
0.15636914 0.45633461 0.33076259
0.28961078 0.74540601 0.61789040
0.44898265 0.76207521 0.54247436
0.32253682 0.80659150 0.47337958
0.37900711 0.38552009 0.68608402
0.30693103 0.51619907 0.67450015
0.29181245 0.40938871 0.59141030
0.70957190 0.57744990 0.38569771
0.57468418 0.59047302 0.33533054
0.63220967 0.70418301 0.39812640
0.48359597 0.48258246 0.12688546
0.36349717 0.39604337 0.14103049
0.34887452 0.54457629 0.13968213
0.54831823 0.15212225 0.28759962
0.58852764 0.29499290 0.27530223
0.56454057 0.23824899 0.38435951
0.16255538 0.49227613 0.39831832
0.16635275 0.52415852 0.28165097
0.07311984 0.41928997 0.32247297
0.17525545 0.80396820 0.65568373
0.28944748 0.80442751 0.71710484
0.24167064 0.75514248 0.67551360
position of ions in cartesian coordinates (Angst):
4.45756116 4.65611328 4.88791395
5.40641976 6.38647092 7.35350130
4.89498240 5.20861164 6.36022005
4.36609596 7.66712796 7.03215240
5.35021596 5.91502752 8.90442225
6.95363544 6.83525076 7.12567215
5.04261804 5.77480836 3.82965255
5.05749636 3.16077360 4.61378880
2.84246580 4.44072336 4.75910550
4.48782504 8.90199036 7.56559785
4.20198156 5.38754160 9.57670785
7.50538032 7.35197724 5.90958930
4.83274848 5.70228060 2.41589610
6.44391060 2.83945512 4.71448320
1.87642968 5.47601532 4.96143885
3.47532936 8.94487212 9.26835600
5.38779180 9.14490252 8.13711540
3.87044184 9.67909800 7.10069370
4.54808532 4.62624108 10.29126030
3.68317236 6.19438884 10.11750225
3.50174940 4.91266452 8.87115450
8.51486280 6.92939880 5.78546565
6.89621016 7.08567624 5.02995810
7.58651604 8.45019612 5.97189600
5.80315164 5.79098952 1.90328190
4.36196604 4.75252044 2.11545735
4.18649424 6.53491548 2.09523195
6.57981876 1.82546700 4.31399430
7.06233168 3.53991480 4.12953345
6.77448684 2.85898788 5.76539265
1.95066456 5.90731356 5.97477480
1.99623300 6.28990224 4.22476455
0.87743808 5.03147964 4.83709455
2.10306540 9.64761840 9.83525595
3.47336976 9.65313012 10.75657260
2.90004768 9.06170976 10.13270400
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 4 : 0.5000 0.5000 0.0000 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= 19 IYMAX= 19 IZMAX= 24
IXMIN= -20 IYMIN= -20 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 80 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 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 155985. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4030. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 49
(NGX =120 NGY =120 NGZ =160)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 99.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2444
Maximum index for augmentation-charges 1101 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.7881767E+03 (-0.2874548E+04)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -8728.01753007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.05985104
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.00407000
eigenvalues EBANDS = -627.13234028
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.17670315 eV
energy without entropy = 788.17263315 energy(sigma->0) = 788.17534648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.7523200E+03 (-0.7165667E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -8728.01753007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.05985104
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.02179203
eigenvalues EBANDS = -1379.42645835
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.85672305 eV
energy without entropy = 35.87851508 energy(sigma->0) = 35.86398706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2419106E+03 (-0.2409157E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -8728.01753007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.05985104
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.03176042
eigenvalues EBANDS = -1621.32712458
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.05391157 eV
energy without entropy = -206.02215115 energy(sigma->0) = -206.04332476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1406439E+02 (-0.1399233E+02)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -8728.01753007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.05985104
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05586949
eigenvalues EBANDS = -1635.36740465
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.11830070 eV
energy without entropy = -220.06243122 energy(sigma->0) = -220.09967754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3456258E+00 (-0.3448693E+00)
number of electron 98.9999791 magnetization
augmentation part 6.4499787 magnetization
Broyden mixing:
rms(total) = 0.28760E+01 rms(broyden)= 0.28726E+01
rms(prec ) = 0.32328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -8728.01753007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.05985104
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641868
eigenvalues EBANDS = -1635.71248124
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.46392649 eV
energy without entropy = -220.40750781 energy(sigma->0) = -220.44512026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.1797481E+02 (-0.5107578E+01)
number of electron 98.9999812 magnetization
augmentation part 5.5679245 magnetization
Broyden mixing:
rms(total) = 0.14060E+01 rms(broyden)= 0.14055E+01
rms(prec ) = 0.15159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
1.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -8939.42472571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.34352008
PAW double counting = 5558.64317174 -5543.62057832
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -1415.82584404
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.48911692 eV
energy without entropy = -202.43269816 energy(sigma->0) = -202.47031067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2286534E+01 (-0.4750540E+00)
number of electron 98.9999815 magnetization
augmentation part 5.4435966 magnetization
Broyden mixing:
rms(total) = 0.65158E+00 rms(broyden)= 0.65146E+00
rms(prec ) = 0.71049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5539
1.2087 1.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9024.54359194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33869272
PAW double counting = 7801.51855359 -7786.85914567
entropy T*S EENTRO = -0.05641883
eigenvalues EBANDS = -1333.05243058
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.20258262 eV
energy without entropy = -200.14616379 energy(sigma->0) = -200.18377634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6820642E+00 (-0.1294149E+00)
number of electron 98.9999812 magnetization
augmentation part 5.4963243 magnetization
Broyden mixing:
rms(total) = 0.14861E+00 rms(broyden)= 0.14855E+00
rms(prec ) = 0.19427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.2298 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9072.76970185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13950166
PAW double counting = 9350.75633783 -9336.11770871
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1286.92428658
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.52051840 eV
energy without entropy = -199.46409955 energy(sigma->0) = -199.50171212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1071158E+00 (-0.1770717E-01)
number of electron 98.9999813 magnetization
augmentation part 5.4616836 magnetization
Broyden mixing:
rms(total) = 0.67450E-01 rms(broyden)= 0.67409E-01
rms(prec ) = 0.10493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5659
2.2589 1.9155 1.0446 1.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9097.52239504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24408297
PAW double counting = 9609.70893086 -9595.17976347
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1263.05959715
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.41340258 eV
energy without entropy = -199.35698374 energy(sigma->0) = -199.39459630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.2733631E-01 (-0.8991304E-02)
number of electron 98.9999814 magnetization
augmentation part 5.4491304 magnetization
Broyden mixing:
rms(total) = 0.45064E-01 rms(broyden)= 0.45031E-01
rms(prec ) = 0.71603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
2.0846 1.9180 0.9948 0.9996 0.9996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9112.34552621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60474461
PAW double counting = 9603.04252971 -9588.48552027
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1248.59763336
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.38606627 eV
energy without entropy = -199.32964742 energy(sigma->0) = -199.36725999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1837909E-02 (-0.1777366E-02)
number of electron 98.9999814 magnetization
augmentation part 5.4571572 magnetization
Broyden mixing:
rms(total) = 0.22979E-01 rms(broyden)= 0.22971E-01
rms(prec ) = 0.52249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.1814 2.1814 1.3127 1.3127 0.9656 0.9656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9115.04526333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56510336
PAW double counting = 9566.22276272 -9551.64576344
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1245.87640692
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.38422836 eV
energy without entropy = -199.32780951 energy(sigma->0) = -199.36542208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.1238493E-02 (-0.2389992E-02)
number of electron 98.9999813 magnetization
augmentation part 5.4631919 magnetization
Broyden mixing:
rms(total) = 0.25401E-01 rms(broyden)= 0.25392E-01
rms(prec ) = 0.37822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
2.8747 2.5104 1.3977 1.0015 1.0015 0.9807 0.9807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9128.33601247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76603756
PAW double counting = 9563.42384182 -9548.82781641
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1232.80437961
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.38298987 eV
energy without entropy = -199.32657101 energy(sigma->0) = -199.36418358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2102322E-02 (-0.7980368E-03)
number of electron 98.9999814 magnetization
augmentation part 5.4550924 magnetization
Broyden mixing:
rms(total) = 0.12224E-01 rms(broyden)= 0.12213E-01
rms(prec ) = 0.20702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
3.6518 2.3680 1.4996 1.4996 1.0829 1.0829 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9134.97971566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86529594
PAW double counting = 9537.46372405 -9522.87322949
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1226.25650628
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.38509219 eV
energy without entropy = -199.32867333 energy(sigma->0) = -199.36628590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.8791513E-02 (-0.6761724E-03)
number of electron 98.9999814 magnetization
augmentation part 5.4510637 magnetization
Broyden mixing:
rms(total) = 0.99430E-02 rms(broyden)= 0.99293E-02
rms(prec ) = 0.14214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7634
4.6168 2.5984 2.3263 1.0412 1.0412 1.2992 1.0016 1.0016 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9139.67692377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90579986
PAW double counting = 9544.63517587 -9530.03525742
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1221.61801748
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.39388370 eV
energy without entropy = -199.33746485 energy(sigma->0) = -199.37507742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5717551E-02 (-0.1259721E-03)
number of electron 98.9999814 magnetization
augmentation part 5.4515711 magnetization
Broyden mixing:
rms(total) = 0.55171E-02 rms(broyden)= 0.55152E-02
rms(prec ) = 0.81358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7880
5.4281 2.6689 2.3456 1.4214 1.0841 1.0841 1.0168 1.0168 0.9626 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9141.50374437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89717565
PAW double counting = 9549.21799670 -9534.61503486
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.79133361
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.39960125 eV
energy without entropy = -199.34318240 energy(sigma->0) = -199.38079497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3890437E-02 (-0.5514519E-04)
number of electron 98.9999814 magnetization
augmentation part 5.4529918 magnetization
Broyden mixing:
rms(total) = 0.21445E-02 rms(broyden)= 0.21415E-02
rms(prec ) = 0.45018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
6.2955 3.0005 2.2720 2.0318 1.0946 1.0946 1.1943 1.0566 1.0566 0.8986
0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9141.97083789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88370227
PAW double counting = 9552.08066446 -9537.47793245
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.31442733
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.40349169 eV
energy without entropy = -199.34707284 energy(sigma->0) = -199.38468541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4252619E-02 (-0.3799983E-04)
number of electron 98.9999814 magnetization
augmentation part 5.4535356 magnetization
Broyden mixing:
rms(total) = 0.20616E-02 rms(broyden)= 0.20609E-02
rms(prec ) = 0.30897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8937
6.7518 3.1379 2.3700 2.1257 1.0945 1.0945 1.2807 1.0106 1.0106 0.9791
0.9791 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9142.18126392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87073971
PAW double counting = 9553.17572191 -9538.57444760
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.09383365
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.40774431 eV
energy without entropy = -199.35132546 energy(sigma->0) = -199.38893803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1207071E-02 (-0.6498437E-05)
number of electron 98.9999814 magnetization
augmentation part 5.4533011 magnetization
Broyden mixing:
rms(total) = 0.14071E-02 rms(broyden)= 0.14069E-02
rms(prec ) = 0.21130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0170
7.3383 3.9696 2.4676 2.4676 1.7032 1.1060 1.1060 1.0703 1.0703 1.1412
0.9439 0.9439 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9142.30643583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87190302
PAW double counting = 9553.59673347 -9538.99555236
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1218.97093893
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.40895138 eV
energy without entropy = -199.35253253 energy(sigma->0) = -199.39014510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1141164E-02 (-0.1356297E-04)
number of electron 98.9999814 magnetization
augmentation part 5.4529324 magnetization
Broyden mixing:
rms(total) = 0.51519E-03 rms(broyden)= 0.51455E-03
rms(prec ) = 0.87842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0558
7.5218 4.8073 2.6135 2.4878 1.8629 1.1009 1.1009 1.1807 1.1807 1.0589
1.0589 0.9479 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9142.32560468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87063440
PAW double counting = 9552.29540279 -9537.69366050
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1218.95220381
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.41009254 eV
energy without entropy = -199.35367370 energy(sigma->0) = -199.39128626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2549561E-03 (-0.1526141E-05)
number of electron 98.9999814 magnetization
augmentation part 5.4529014 magnetization
Broyden mixing:
rms(total) = 0.30402E-03 rms(broyden)= 0.30384E-03
rms(prec ) = 0.54738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0954
8.0115 5.2363 2.7724 2.5672 2.0345 1.4671 1.1105 1.1105 1.1609 1.1609
1.0247 1.0247 0.9323 0.9323 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9142.37312661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87174546
PAW double counting = 9552.18248297 -9537.58074482
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1218.90604376
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.41034750 eV
energy without entropy = -199.35392866 energy(sigma->0) = -199.39154122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1626772E-03 (-0.1299255E-05)
number of electron 98.9999814 magnetization
augmentation part 5.4528403 magnetization
Broyden mixing:
rms(total) = 0.40193E-03 rms(broyden)= 0.40184E-03
rms(prec ) = 0.51016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0675
8.0792 5.5346 2.8693 2.4994 1.9954 1.5440 1.2246 1.2246 1.0898 1.0898
1.0686 1.0686 0.9842 0.9842 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9142.38455344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87181562
PAW double counting = 9551.88684999 -9537.28517482
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1218.89478679
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.41051018 eV
energy without entropy = -199.35409133 energy(sigma->0) = -199.39170390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4012393E-04 (-0.2658243E-06)
number of electron 98.9999814 magnetization
augmentation part 5.4528621 magnetization
Broyden mixing:
rms(total) = 0.23240E-03 rms(broyden)= 0.23238E-03
rms(prec ) = 0.31798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1589
8.4524 5.9269 3.3076 2.6764 2.4586 1.9697 1.1073 1.1073 1.3892 1.2124
1.2124 1.0646 1.0646 0.9953 0.9287 0.9287 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9142.38747686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87149718
PAW double counting = 9552.02379910 -9537.42214730
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1218.89156169
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.41055030 eV
energy without entropy = -199.35413146 energy(sigma->0) = -199.39174402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5778360E-04 (-0.7748855E-06)
number of electron 98.9999814 magnetization
augmentation part 5.4529861 magnetization
Broyden mixing:
rms(total) = 0.27350E-03 rms(broyden)= 0.27327E-03
rms(prec ) = 0.31410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0898
8.5684 5.9806 3.4911 2.6092 2.4442 1.8911 1.1490 1.1490 1.1089 1.1089
1.1210 1.1210 1.0040 1.0040 1.0176 1.0176 0.9158 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9142.39062730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87083716
PAW double counting = 9552.17895800 -9537.57732949
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1218.88778570
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.41060808 eV
energy without entropy = -199.35418924 energy(sigma->0) = -199.39180180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1847942E-05 (-0.1287245E-06)
number of electron 98.9999814 magnetization
augmentation part 5.4529861 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5158.59683240
-Hartree energ DENC = -9142.39463051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87111821
PAW double counting = 9552.11728055 -9537.51569387
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1218.88402356
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.41060993 eV
energy without entropy = -199.35419109 energy(sigma->0) = -199.39180365
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -93.7703 2 -93.9664 3 -80.1601 4 -80.7494 5 -79.8723
6 -79.9477 7 -79.9402 8 -79.8444 9 -79.8510 10 -59.0464
11 -58.8678 12 -59.0245 13 -59.1201 14 -59.0464 15 -59.0351
16 -41.6142 17 -41.5574 18 -41.4524 19 -41.1448 20 -40.9465
21 -41.2204 22 -41.2833 23 -41.2500 24 -41.2502 25 -41.3799
26 -41.4333 27 -41.3575 28 -41.3167 29 -41.3488 30 -41.2703
31 -41.2401 32 -41.2832 33 -41.2886 34 -42.0572 35 -42.0604
36 -71.7300
E-fermi : -2.6282 XC(G=0): -1.9289 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7489 2.00000
2 -25.2345 2.00000
3 -24.7975 2.00000
4 -24.4113 2.00000
5 -24.4008 2.00000
6 -24.3743 2.00000
7 -23.9881 2.00000
8 -19.9348 2.00000
9 -16.7555 2.00000
10 -16.5948 2.00000
11 -16.2643 2.00000
12 -15.9696 2.00000
13 -15.9368 2.00000
14 -15.6737 2.00000
15 -13.4937 2.00000
16 -12.4564 2.00000
17 -11.7478 2.00000
18 -11.6491 2.00000
19 -11.4685 2.00000
20 -11.2141 2.00000
21 -11.1450 2.00000
22 -10.7395 2.00000
23 -10.3814 2.00000
24 -10.3483 2.00000
25 -10.2325 2.00000
26 -10.2064 2.00000
27 -10.1399 2.00000
28 -10.0870 2.00000
29 -10.0701 2.00000
30 -10.0227 2.00000
31 -9.9804 2.00000
32 -9.8786 2.00000
33 -9.7982 2.00000
34 -9.7834 2.00000
35 -8.8009 2.00000
36 -8.2121 2.00000
37 -8.0927 2.00000
38 -7.6440 2.00000
39 -7.4417 2.00000
40 -6.9370 2.00000
41 -6.8144 2.00000
42 -6.7111 2.00000
43 -6.6484 2.00000
44 -6.3845 2.00000
45 -6.2677 2.00000
46 -6.2251 2.00000
47 -5.9789 2.00000
48 -5.8138 2.00000
49 -5.2340 2.00000
50 -2.6283 1.00132
51 -0.3117 -0.00000
52 0.2071 -0.00000
53 0.3610 -0.00000
54 0.4591 -0.00000
55 0.5605 -0.00000
56 0.6863 -0.00000
57 0.8434 -0.00000
58 1.0163 -0.00000
59 1.1014 -0.00000
60 1.2601 -0.00000
61 1.3071 -0.00000
62 1.3394 -0.00000
63 1.5080 -0.00000
64 1.5327 -0.00000
65 1.5759 -0.00000
66 1.6733 -0.00000
67 1.7466 -0.00000
68 1.7796 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7488 2.00000
2 -25.2345 2.00000
3 -24.7974 2.00000
4 -24.4111 2.00000
5 -24.4007 2.00000
6 -24.3741 2.00000
7 -23.9880 2.00000
8 -19.9347 2.00000
9 -16.7555 2.00000
10 -16.5946 2.00000
11 -16.2643 2.00000
12 -15.9696 2.00000
13 -15.9367 2.00000
14 -15.6737 2.00000
15 -13.4937 2.00000
16 -12.4562 2.00000
17 -11.7475 2.00000
18 -11.6492 2.00000
19 -11.4684 2.00000
20 -11.2139 2.00000
21 -11.1449 2.00000
22 -10.7394 2.00000
23 -10.3813 2.00000
24 -10.3483 2.00000
25 -10.2323 2.00000
26 -10.2068 2.00000
27 -10.1394 2.00000
28 -10.0867 2.00000
29 -10.0699 2.00000
30 -10.0226 2.00000
31 -9.9805 2.00000
32 -9.8784 2.00000
33 -9.7984 2.00000
34 -9.7826 2.00000
35 -8.8008 2.00000
36 -8.2116 2.00000
37 -8.0925 2.00000
38 -7.6436 2.00000
39 -7.4420 2.00000
40 -6.9365 2.00000
41 -6.8143 2.00000
42 -6.7120 2.00000
43 -6.6482 2.00000
44 -6.3839 2.00000
45 -6.2669 2.00000
46 -6.2251 2.00000
47 -5.9788 2.00000
48 -5.8136 2.00000
49 -5.2339 2.00000
50 -2.6280 0.99840
51 -0.1495 -0.00000
52 0.0027 -0.00000
53 0.3480 -0.00000
54 0.4228 -0.00000
55 0.6730 -0.00000
56 0.7013 -0.00000
57 0.8045 -0.00000
58 0.9036 -0.00000
59 1.0123 -0.00000
60 1.0180 -0.00000
61 1.3203 -0.00000
62 1.3975 -0.00000
63 1.4562 -0.00000
64 1.6379 -0.00000
65 1.6796 -0.00000
66 1.7297 -0.00000
67 1.7948 -0.00000
68 1.8607 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.7488 2.00000
2 -25.2345 2.00000
3 -24.7974 2.00000
4 -24.4112 2.00000
5 -24.4007 2.00000
6 -24.3741 2.00000
7 -23.9880 2.00000
8 -19.9347 2.00000
9 -16.7554 2.00000
10 -16.5947 2.00000
11 -16.2643 2.00000
12 -15.9696 2.00000
13 -15.9367 2.00000
14 -15.6736 2.00000
15 -13.4937 2.00000
16 -12.4562 2.00000
17 -11.7478 2.00000
18 -11.6491 2.00000
19 -11.4683 2.00000
20 -11.2140 2.00000
21 -11.1448 2.00000
22 -10.7395 2.00000
23 -10.3813 2.00000
24 -10.3483 2.00000
25 -10.2323 2.00000
26 -10.2062 2.00000
27 -10.1397 2.00000
28 -10.0868 2.00000
29 -10.0700 2.00000
30 -10.0225 2.00000
31 -9.9805 2.00000
32 -9.8786 2.00000
33 -9.7979 2.00000
34 -9.7833 2.00000
35 -8.8008 2.00000
36 -8.2118 2.00000
37 -8.0924 2.00000
38 -7.6440 2.00000
39 -7.4412 2.00000
40 -6.9370 2.00000
41 -6.8139 2.00000
42 -6.7110 2.00000
43 -6.6486 2.00000
44 -6.3842 2.00000
45 -6.2676 2.00000
46 -6.2249 2.00000
47 -5.9784 2.00000
48 -5.8136 2.00000
49 -5.2338 2.00000
50 -2.6283 1.00146
51 -0.1542 -0.00000
52 0.0064 -0.00000
53 0.3702 -0.00000
54 0.4817 -0.00000
55 0.5345 -0.00000
56 0.6395 -0.00000
57 0.8464 -0.00000
58 0.9403 -0.00000
59 0.9556 -0.00000
60 1.0962 -0.00000
61 1.2479 -0.00000
62 1.5244 -0.00000
63 1.5702 -0.00000
64 1.6366 -0.00000
65 1.6755 -0.00000
66 1.7992 -0.00000
67 1.8165 -0.00000
68 1.8530 -0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.7487 2.00000
2 -25.2344 2.00000
3 -24.7973 2.00000
4 -24.4111 2.00000
5 -24.4007 2.00000
6 -24.3740 2.00000
7 -23.9879 2.00000
8 -19.9346 2.00000
9 -16.7555 2.00000
10 -16.5946 2.00000
11 -16.2642 2.00000
12 -15.9695 2.00000
13 -15.9367 2.00000
14 -15.6736 2.00000
15 -13.4937 2.00000
16 -12.4561 2.00000
17 -11.7476 2.00000
18 -11.6491 2.00000
19 -11.4682 2.00000
20 -11.2138 2.00000
21 -11.1447 2.00000
22 -10.7395 2.00000
23 -10.3812 2.00000
24 -10.3482 2.00000
25 -10.2321 2.00000
26 -10.2067 2.00000
27 -10.1392 2.00000
28 -10.0867 2.00000
29 -10.0698 2.00000
30 -10.0225 2.00000
31 -9.9804 2.00000
32 -9.8784 2.00000
33 -9.7983 2.00000
34 -9.7827 2.00000
35 -8.8006 2.00000
36 -8.2115 2.00000
37 -8.0922 2.00000
38 -7.6436 2.00000
39 -7.4417 2.00000
40 -6.9365 2.00000
41 -6.8138 2.00000
42 -6.7119 2.00000
43 -6.6481 2.00000
44 -6.3838 2.00000
45 -6.2666 2.00000
46 -6.2247 2.00000
47 -5.9784 2.00000
48 -5.8134 2.00000
49 -5.2337 2.00000
50 -2.6280 0.99882
51 0.0261 -0.00000
52 0.0786 -0.00000
53 0.1677 -0.00000
54 0.3508 -0.00000
55 0.4639 -0.00000
56 0.6862 -0.00000
57 0.7904 -0.00000
58 0.8142 -0.00000
59 1.0219 -0.00000
60 1.1340 -0.00000
61 1.1626 -0.00000
62 1.3664 -0.00000
63 1.5072 -0.00000
64 1.6338 -0.00000
65 1.7595 -0.00000
66 1.8638 -0.00000
67 1.9014 -0.00000
68 2.0278 -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
19.628 27.392 0.000 0.005 0.001 0.001 0.009 0.002
27.392 38.232 0.001 0.007 0.001 0.001 0.013 0.003
0.000 0.001 4.350 0.001 0.001 8.115 0.002 0.002
0.005 0.007 0.001 4.349 0.001 0.002 8.114 0.001
0.001 0.001 0.001 0.001 4.349 0.002 0.001 8.113
0.001 0.001 8.115 0.002 0.002 15.149 0.003 0.003
0.009 0.013 0.002 8.114 0.001 0.003 15.147 0.002
0.002 0.003 0.002 0.001 8.113 0.003 0.002 15.146
total augmentation occupancy for first ion, spin component: 1
13.089 -6.959 -0.093 0.184 0.008 0.040 -0.059 -0.001
-6.959 3.870 0.062 -0.153 -0.008 -0.026 0.041 0.000
-0.093 0.062 6.153 0.135 0.217 -2.043 -0.063 -0.113
0.184 -0.153 0.135 5.808 0.099 -0.064 -1.899 -0.049
0.008 -0.008 0.217 0.099 5.965 -0.113 -0.048 -1.943
0.040 -0.026 -2.043 -0.064 -0.113 0.701 0.025 0.047
-0.059 0.041 -0.063 -1.899 -0.048 0.025 0.643 0.019
-0.001 0.000 -0.113 -0.049 -1.943 0.047 0.019 0.660
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.07006 17.07006 17.07006
Ewald 1815.65378 2184.06524 1158.87242 -152.99814 769.03908 -341.11035
Hartree 3115.33861 3557.05674 2470.01473 -110.17784 690.11771 -277.88696
E(xc) -411.75301 -411.97382 -411.88170 -0.15290 0.20704 0.01701
Local -6028.38608 -6858.16351 -4735.61630 257.11168 -1450.38418 618.66952
n-local -199.42358 -205.18928 -200.43927 -0.91182 -0.76541 -3.77302
augment 38.49902 39.92504 38.88246 0.26774 -0.06628 0.91537
Kinetic 1646.39353 1670.31508 1656.83952 7.18539 -7.81656 2.54962
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6076736 -6.8944317 -6.2580613 0.3241009 0.3314073 -0.6188071
in kB -4.9012337 -5.1139362 -4.6419093 0.2404014 0.2458209 -0.4589994
external PRESSURE = -4.8856931 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
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.292E+02 0.643E+02 0.480E+02 -.295E+02 -.645E+02 -.498E+02 0.233E+00 0.151E+00 0.173E+01 0.247E-03 0.574E-03 -.858E-04
-.372E+02 -.817E+01 -.678E+02 0.387E+02 0.801E+01 0.689E+02 -.141E+01 0.205E+00 -.114E+01 -.181E-03 0.431E-03 -.404E-05
0.462E+01 0.145E+03 -.949E+02 -.623E+01 -.158E+03 0.104E+03 0.158E+01 0.136E+02 -.927E+01 0.530E-04 0.876E-04 -.546E-03
0.175E+03 -.138E+03 0.583E+02 -.199E+03 0.124E+03 -.817E+02 0.238E+02 0.144E+02 0.233E+02 0.909E-04 0.314E-03 0.871E-04
-.158E+03 0.524E+02 -.298E+03 0.189E+03 -.487E+02 0.315E+03 -.305E+02 -.364E+01 -.166E+02 -.245E-03 0.241E-03 0.481E-04
-.295E+03 -.419E+02 -.161E+03 0.314E+03 0.373E+02 0.190E+03 -.194E+02 0.456E+01 -.286E+02 0.197E-03 0.346E-03 -.522E-03
-.987E+02 -.160E+03 0.179E+03 0.116E+03 0.185E+03 -.162E+03 -.172E+02 -.247E+02 -.165E+02 -.104E-03 -.472E-03 -.255E-03
0.548E+02 0.305E+03 0.109E+03 -.804E+02 -.329E+03 -.117E+03 0.255E+02 0.237E+02 0.841E+01 0.154E-02 0.147E-03 0.241E-03
0.242E+03 0.216E+03 0.986E+02 -.251E+03 -.250E+03 -.107E+03 0.847E+01 0.335E+02 0.807E+01 -.273E-03 0.115E-02 0.191E-03
0.214E+02 -.257E+03 -.673E+02 -.221E+02 0.265E+03 0.722E+02 0.709E+00 -.792E+01 -.494E+01 0.136E-04 -.284E-03 -.283E-03
0.123E+03 0.105E+03 -.209E+03 -.128E+03 -.107E+03 0.213E+03 0.580E+01 0.214E+01 -.403E+01 -.319E-05 0.188E-03 -.672E-04
-.191E+03 -.113E+03 0.125E+03 0.194E+03 0.115E+03 -.131E+03 -.279E+01 -.255E+01 0.607E+01 0.184E-03 0.366E-04 -.152E-03
0.199E+01 -.349E+02 0.279E+03 -.287E+01 0.348E+02 -.286E+03 0.876E+00 0.637E-01 0.669E+01 0.879E-04 -.139E-03 0.466E-03
-.199E+03 0.153E+03 0.354E+02 0.205E+03 -.155E+03 -.348E+02 -.658E+01 0.194E+01 -.582E+00 0.120E-02 -.314E-03 0.174E-04
0.231E+03 -.774E+02 0.251E+02 -.236E+03 0.822E+02 -.240E+02 0.485E+01 -.477E+01 -.107E+01 -.575E-03 0.496E-03 0.154E-03
-.120E+02 -.148E+02 0.145E+02 0.154E+02 0.139E+02 -.197E+02 -.351E+01 0.893E+00 0.528E+01 0.316E-05 0.209E-04 -.478E-04
-.511E+02 -.556E+02 -.448E+02 0.558E+02 0.570E+02 0.478E+02 -.468E+01 -.135E+01 -.305E+01 -.112E-04 0.134E-04 -.312E-04
0.390E+02 -.726E+02 0.227E+02 -.421E+02 0.765E+02 -.250E+02 0.323E+01 -.410E+01 0.237E+01 0.363E-04 -.478E-05 -.450E-05
-.801E+01 0.579E+02 -.717E+02 0.977E+01 -.617E+02 0.753E+02 -.176E+01 0.391E+01 -.369E+01 0.293E-04 0.699E-06 -.326E-04
0.446E+02 -.259E+02 -.669E+02 -.473E+02 0.301E+02 0.697E+02 0.271E+01 -.420E+01 -.281E+01 -.307E-05 0.623E-04 -.405E-04
0.629E+02 0.475E+02 -.609E+01 -.666E+02 -.500E+02 0.257E+01 0.361E+01 0.245E+01 0.352E+01 -.960E-05 0.200E-04 -.232E-04
-.844E+02 0.876E+01 0.196E+02 0.895E+02 -.109E+02 -.202E+02 -.516E+01 0.215E+01 0.645E+00 -.524E-05 -.232E-04 0.341E-04
-.127E+02 -.153E+02 0.691E+02 0.959E+01 0.140E+02 -.737E+02 0.309E+01 0.135E+01 0.458E+01 0.612E-04 0.821E-05 0.832E-04
-.360E+02 -.807E+02 0.124E+02 0.364E+02 0.863E+02 -.121E+02 -.426E+00 -.557E+01 -.293E+00 -.198E-04 -.727E-04 0.285E-04
-.582E+02 -.107E+02 0.698E+02 0.632E+02 0.111E+02 -.724E+02 -.495E+01 -.456E+00 0.265E+01 -.286E-04 -.494E-04 0.125E-03
0.274E+02 0.497E+02 0.696E+02 -.298E+02 -.545E+02 -.712E+02 0.240E+01 0.483E+01 0.161E+01 0.568E-04 0.521E-04 0.102E-03
0.375E+02 -.559E+02 0.603E+02 -.408E+02 0.602E+02 -.619E+02 0.329E+01 -.425E+01 0.166E+01 0.543E-04 -.769E-04 0.110E-03
-.309E+02 0.764E+02 0.318E+02 0.317E+02 -.817E+02 -.338E+02 -.704E+00 0.525E+01 0.207E+01 0.639E-04 0.933E-04 0.381E-04
-.703E+02 -.766E+01 0.468E+02 0.735E+02 0.112E+02 -.497E+02 -.317E+01 -.351E+01 0.296E+01 0.151E-04 -.126E-03 0.591E-04
-.501E+02 0.322E+02 -.549E+02 0.518E+02 -.321E+02 0.602E+02 -.170E+01 -.774E-01 -.536E+01 0.428E-05 -.354E-04 -.169E-03
0.450E+02 -.293E+02 -.502E+02 -.447E+02 0.315E+02 0.553E+02 -.335E+00 -.222E+01 -.513E+01 -.732E-04 -.130E-04 -.833E-04
0.359E+02 -.583E+02 0.537E+02 -.354E+02 0.624E+02 -.574E+02 -.559E+00 -.412E+01 0.369E+01 -.536E-04 -.828E-04 0.111E-03
0.835E+02 0.205E+02 0.134E+02 -.886E+02 -.227E+02 -.141E+02 0.514E+01 0.228E+01 0.631E+00 -.125E-04 0.638E-04 0.190E-04
0.700E+02 -.493E+02 -.128E+00 -.752E+02 0.529E+02 -.163E+01 0.539E+01 -.372E+01 0.193E+01 -.111E-03 0.380E-04 0.137E-04
-.298E+02 -.504E+02 -.658E+02 0.334E+02 0.540E+02 0.699E+02 -.379E+01 -.374E+01 -.424E+01 -.169E-04 0.605E-04 0.595E-05
0.941E+02 -.383E+02 -.152E+03 -.101E+03 0.127E+02 0.163E+03 0.676E+01 0.258E+02 -.102E+02 -.331E-03 0.121E-03 0.214E-05
-----------------------------------------------------------------------------------------------
0.119E+01 -.622E+02 0.296E+02 0.156E-12 -.234E-12 -.853E-13 -.117E+01 0.622E+02 -.296E+02 0.189E-02 0.287E-02 -.409E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.45756 4.65611 4.88791 -0.075144 -0.020761 -0.052902
5.40642 6.38647 7.35350 0.049346 0.047406 0.005022
4.89498 5.20861 6.36022 -0.020977 -0.026145 0.005522
4.36610 7.66713 7.03215 -0.031701 -0.249907 -0.135114
5.35022 5.91503 8.90442 0.061314 0.036486 0.010006
6.95364 6.83525 7.12567 0.054142 -0.009220 -0.007764
5.04262 5.77481 3.82965 0.040096 0.059684 0.002022
5.05750 3.16077 4.61379 -0.074731 -0.000947 0.016058
2.84247 4.44072 4.75911 -0.051249 0.032601 0.022505
4.48783 8.90199 7.56560 0.002596 0.352703 -0.037451
4.20198 5.38754 9.57671 -0.033149 0.000465 0.027632
7.50538 7.35198 5.90959 0.020862 0.014876 -0.040350
4.83275 5.70228 2.41590 -0.003711 -0.004821 -0.030968
6.44391 2.83946 4.71448 -0.037764 -0.004306 -0.004136
1.87643 5.47602 4.96144 -0.006888 0.011026 -0.001724
3.47533 8.94487 9.26836 -0.058154 -0.051801 0.042594
5.38779 9.14490 8.13712 0.031576 0.048313 -0.077778
3.87044 9.67910 7.10069 0.145023 -0.145082 0.054439
4.54809 4.62624 10.29126 -0.003740 0.029036 -0.000578
3.68317 6.19439 10.11750 -0.017616 -0.007174 -0.007186
3.50175 4.91266 8.87115 -0.030810 -0.028556 0.001769
8.51486 6.92940 5.78547 -0.042384 0.018897 0.020105
6.89621 7.08568 5.02996 0.014084 0.003342 0.018475
7.58652 8.45020 5.97190 -0.020094 -0.043320 0.014407
5.80315 5.79099 1.90328 -0.009402 0.005100 0.014342
4.36197 4.75252 2.11546 -0.006826 -0.010892 -0.022098
4.18649 6.53492 2.09523 0.010406 -0.011159 0.012831
6.57982 1.82547 4.31399 0.024442 -0.006830 0.006467
7.06233 3.53991 4.12953 0.054117 0.000861 -0.012178
6.77449 2.85899 5.76539 0.032953 -0.005004 0.008357
1.95066 5.90731 5.97477 0.009504 -0.026516 -0.035712
1.99623 6.28990 4.22476 0.004811 -0.033748 0.021612
0.87744 5.03148 4.83709 0.057058 0.002513 0.002388
2.10307 9.64762 9.83526 0.188795 -0.129885 0.179359
3.47337 9.65313 10.75657 -0.229785 -0.129063 -0.133663
2.90005 9.06171 10.13270 -0.046999 0.281827 0.113689
-----------------------------------------------------------------------------------
total drift: 0.020065 0.001242 -0.007259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -199.4106099319 eV
energy without entropy= -199.3541910889 energy(sigma->0) = -199.39180365
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.5 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.633 0.983 0.496 2.111
2 0.630 0.981 0.494 2.105
3 1.230 2.997 0.005 4.231
4 1.243 2.935 0.016 4.194
5 1.236 2.945 0.012 4.194
6 1.237 2.943 0.012 4.192
7 1.239 2.936 0.012 4.187
8 1.238 2.941 0.012 4.192
9 1.238 2.939 0.012 4.190
10 0.676 1.403 0.040 2.119
11 0.667 1.449 0.039 2.155
12 0.666 1.448 0.039 2.153
13 0.666 1.449 0.040 2.155
14 0.667 1.450 0.040 2.157
15 0.666 1.446 0.040 2.152
16 0.155 0.004 0.000 0.159
17 0.163 0.002 0.000 0.166
18 0.163 0.002 0.000 0.165
19 0.167 0.002 0.000 0.169
20 0.165 0.002 0.000 0.167
21 0.167 0.002 0.000 0.169
22 0.167 0.002 0.000 0.169
23 0.165 0.002 0.000 0.167
24 0.166 0.002 0.000 0.168
25 0.167 0.002 0.000 0.169
26 0.166 0.002 0.000 0.168
27 0.167 0.002 0.000 0.169
28 0.167 0.002 0.000 0.169
29 0.167 0.002 0.000 0.169
30 0.166 0.002 0.000 0.169
31 0.166 0.002 0.000 0.168
32 0.166 0.002 0.000 0.168
33 0.167 0.002 0.000 0.169
34 0.161 0.004 0.000 0.165
35 0.161 0.004 0.000 0.165
36 0.990 2.173 0.020 3.183
--------------------------------------------------
tot 18.22 33.47 1.33 53.02
total amount of memory used by VASP MPI-rank0 155985. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4030. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 138.368
User time (sec): 128.262
System time (sec): 10.105
Elapsed time (sec): 141.456
Maximum memory used (kb): 802000.
Average memory used (kb): N/A
Minor page faults: 166058
Major page faults: 5
Voluntary context switches: 5805