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 2024.08.17 01:05:26
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 1.30 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 = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 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 0.660 0.474 0.596- 2 1.01 3 1.02
2 0.682 0.473 0.657- 1 1.01
3 0.698 0.468 0.550- 1 1.02
4 0.154 0.516 0.368- 25 1.10
5 0.212 0.608 0.366- 25 1.10
6 0.223 0.516 0.293- 25 1.10
7 0.114 0.546 0.658- 26 1.10
8 0.153 0.635 0.598- 26 1.10
9 0.110 0.548 0.539- 26 1.10
10 0.422 0.427 0.295- 27 1.10
11 0.422 0.338 0.373- 27 1.10
12 0.349 0.406 0.360- 27 1.10
13 0.532 0.269 0.573- 28 1.09
14 0.535 0.352 0.478- 28 1.09
15 0.600 0.425 0.591-
16 0.250 0.688 0.504- 29 1.10
17 0.308 0.665 0.590- 29 1.10
18 0.333 0.654 0.477- 29 1.10
19 0.444 0.617 0.558- 30 1.10
20 0.454 0.555 0.658- 30 1.10
21 0.517 0.551 0.575- 30 1.10
22 0.328 0.444 0.641- 24 1.10
23 0.313 0.376 0.547- 24 1.10
24 0.330 0.443 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.207 0.535 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.142 0.563 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.404 0.406 0.361- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.516 0.331 0.543- 13 1.09 14 1.09 36 1.36
29 0.291 0.643 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.462 0.554 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.419 0.457 0.534- 35 1.65 36 1.70 30 1.86 24 1.87
32 0.265 0.523 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.248 0.489 0.424- 25 1.42 32 1.66
34 0.201 0.511 0.596- 26 1.42 32 1.66
35 0.430 0.467 0.425- 27 1.43 31 1.65
36 0.455 0.362 0.570- 28 1.36 31 1.70
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.660310010 0.473697440 0.596051740
0.681605260 0.473165240 0.656986430
0.697991920 0.468361930 0.550418720
0.154131760 0.516148160 0.368098020
0.211569260 0.607741900 0.366370520
0.223381060 0.515520380 0.293043810
0.113713600 0.546090710 0.657608250
0.152667060 0.634837950 0.597555680
0.109702240 0.547961260 0.538682450
0.422466730 0.427256090 0.294709220
0.422473350 0.337527230 0.373208470
0.349256370 0.406035910 0.360255350
0.531655970 0.268571070 0.573173620
0.535198420 0.351644970 0.478105210
0.600080620 0.425401220 0.590960830
0.250219140 0.687862230 0.504357340
0.308375860 0.664867850 0.590468860
0.332619190 0.653650160 0.476814680
0.443791100 0.617371050 0.558456540
0.453698890 0.554830360 0.658469320
0.516673080 0.550729810 0.574866590
0.327995670 0.443547000 0.641166620
0.313286380 0.375978880 0.547026760
0.329808490 0.443134150 0.567624840
0.207148880 0.534698070 0.360394800
0.141781390 0.562666840 0.596749580
0.404369360 0.405872300 0.360538160
0.516077670 0.331186810 0.543158050
0.291318170 0.643230220 0.524146660
0.462295650 0.554078970 0.585986640
0.419090890 0.457467540 0.534069750
0.265452660 0.522980490 0.526450610
0.247619170 0.488937450 0.423590980
0.201170660 0.510568620 0.595612520
0.429900980 0.467186550 0.425190920
0.455359110 0.361520130 0.569541080
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: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 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
0.050000000 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= 80
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 = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 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 = 2 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-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 = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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
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 36
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 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)
0.66031001 0.47369744 0.59605174
0.68160526 0.47316524 0.65698643
0.69799192 0.46836193 0.55041872
0.15413176 0.51614816 0.36809802
0.21156926 0.60774190 0.36637052
0.22338106 0.51552038 0.29304381
0.11371360 0.54609071 0.65760825
0.15266706 0.63483795 0.59755568
0.10970224 0.54796126 0.53868245
0.42246673 0.42725609 0.29470922
0.42247335 0.33752723 0.37320847
0.34925637 0.40603591 0.36025535
0.53165597 0.26857107 0.57317362
0.53519842 0.35164497 0.47810521
0.60008062 0.42540122 0.59096083
0.25021914 0.68786223 0.50435734
0.30837586 0.66486785 0.59046886
0.33261919 0.65365016 0.47681468
0.44379110 0.61737105 0.55845654
0.45369889 0.55483036 0.65846932
0.51667308 0.55072981 0.57486659
0.32799567 0.44354700 0.64116662
0.31328638 0.37597888 0.54702676
0.32980849 0.44313415 0.56762484
0.20714888 0.53469807 0.36039480
0.14178139 0.56266684 0.59674958
0.40436936 0.40587230 0.36053816
0.51607767 0.33118681 0.54315805
0.29131817 0.64323022 0.52414666
0.46229565 0.55407897 0.58598664
0.41909089 0.45746754 0.53406975
0.26545266 0.52298049 0.52645061
0.24761917 0.48893745 0.42359098
0.20117066 0.51056862 0.59561252
0.42990098 0.46718655 0.42519092
0.45535911 0.36152013 0.56954108
position of ions in cartesian coordinates (Angst):
13.20620020 7.10546160 8.94077610
13.63210520 7.09747860 9.85479645
13.95983840 7.02542895 8.25628080
3.08263520 7.74222240 5.52147030
4.23138520 9.11612850 5.49555780
4.46762120 7.73280570 4.39565715
2.27427200 8.19136065 9.86412375
3.05334120 9.52256925 8.96333520
2.19404480 8.21941890 8.08023675
8.44933460 6.40884135 4.42063830
8.44946700 5.06290845 5.59812705
6.98512740 6.09053865 5.40383025
10.63311940 4.02856605 8.59760430
10.70396840 5.27467455 7.17157815
12.00161240 6.38101830 8.86441245
5.00438280 10.31793345 7.56536010
6.16751720 9.97301775 8.85703290
6.65238380 9.80475240 7.15222020
8.87582200 9.26056575 8.37684810
9.07397780 8.32245540 9.87703980
10.33346160 8.26094715 8.62299885
6.55991340 6.65320500 9.61749930
6.26572760 5.63968320 8.20540140
6.59616980 6.64701225 8.51437260
4.14297760 8.02047105 5.40592200
2.83562780 8.44000260 8.95124370
8.08738720 6.08808450 5.40807240
10.32155340 4.96780215 8.14737075
5.82636340 9.64845330 7.86219990
9.24591300 8.31118455 8.78979960
8.38181780 6.86201310 8.01104625
5.30905320 7.84470735 7.89675915
4.95238340 7.33406175 6.35386470
4.02341320 7.65852930 8.93418780
8.59801960 7.00779825 6.37786380
9.10718220 5.42280195 8.54311620
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 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 140 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 541227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4071. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2537
Maximum index for augmentation-charges 2254 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6886063E+03 (-0.2068221E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8386.99072359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.08214033
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.04815890
eigenvalues EBANDS = -543.31328376
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.60634817 eV
energy without entropy = 688.55818927 energy(sigma->0) = 688.59029520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5830568E+03 (-0.5275826E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8386.99072359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.08214033
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04989660
eigenvalues EBANDS = -1126.27200407
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.54957235 eV
energy without entropy = 105.59946896 energy(sigma->0) = 105.56620455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2513126E+03 (-0.2459719E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8386.99072359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.08214033
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1377.64030861
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.76303768 eV
energy without entropy = -145.76883558 energy(sigma->0) = -145.76497031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2382913E+02 (-0.2368253E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8386.99072359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.08214033
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1401.46944288
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.59217195 eV
energy without entropy = -169.59796985 energy(sigma->0) = -169.59410458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5293265E+00 (-0.5279369E+00)
number of electron 86.9999958 magnetization 30.9695109
augmentation part 4.3137000 magnetization 30.0770908
Broyden mixing:
rms(total) = 0.41834E+01 rms(broyden)= 0.41814E+01
rms(prec ) = 0.43624E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8386.99072359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.08214033
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1401.99876943
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.12149849 eV
energy without entropy = -170.12729640 energy(sigma->0) = -170.12343113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1023680E+03 (-0.2472666E+02)
number of electron 86.9999959 magnetization 26.4605004
augmentation part 3.8970967 magnetization 25.1009376
Broyden mixing:
rms(total) = 0.20074E+01 rms(broyden)= 0.20063E+01
rms(prec ) = 0.20893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8588.79439303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.96337684
PAW double counting = 4245.03271014 -4224.64032010
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1193.37041187
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.75354461 eV
energy without entropy = -67.75934252 energy(sigma->0) = -67.75547725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5067265E+02 (-0.3990974E+01)
number of electron 86.9999961 magnetization 22.4892791
augmentation part 3.6170854 magnetization 21.1967608
Broyden mixing:
rms(total) = 0.12849E+01 rms(broyden)= 0.12846E+01
rms(prec ) = 0.13226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
1.0277 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8690.92449681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.77191823
PAW double counting = 5754.32670809 -5734.65235506
entropy T*S EENTRO = 0.00593139
eigenvalues EBANDS = -1105.00359509
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.42619376 eV
energy without entropy = -118.43212515 energy(sigma->0) = -118.42817089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1409995E+02 (-0.6156252E+00)
number of electron 86.9999961 magnetization 16.8418589
augmentation part 3.6059416 magnetization 15.5609842
Broyden mixing:
rms(total) = 0.82560E+00 rms(broyden)= 0.82552E+00
rms(prec ) = 0.84840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
1.7227 1.1418 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8726.73438519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.53029824
PAW double counting = 6641.76382990 -6621.99145617
entropy T*S EENTRO = 0.01286735
eigenvalues EBANDS = -1075.15699458
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.52614496 eV
energy without entropy = -132.53901231 energy(sigma->0) = -132.53043408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3117172E+02 (-0.1383694E+01)
number of electron 86.9999960 magnetization 13.9097430
augmentation part 3.6186846 magnetization 12.8082478
Broyden mixing:
rms(total) = 0.40956E+00 rms(broyden)= 0.40941E+00
rms(prec ) = 0.41923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
2.1844 1.2761 0.7482 0.6881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8762.57779402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.40392810
PAW double counting = 7493.53683277 -7473.61110812
entropy T*S EENTRO = 0.00677287
eigenvalues EBANDS = -1048.50619120
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.69786410 eV
energy without entropy = -163.70463697 energy(sigma->0) = -163.70012172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1096683E+02 (-0.5114031E+00)
number of electron 86.9999960 magnetization 10.5721793
augmentation part 3.5830377 magnetization 9.5286666
Broyden mixing:
rms(total) = 0.31778E+00 rms(broyden)= 0.31767E+00
rms(prec ) = 0.32639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
1.9111 1.9111 0.8480 0.8480 0.6227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8775.44391446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.30575571
PAW double counting = 7641.01907712 -7621.06746318
entropy T*S EENTRO = 0.00605118
eigenvalues EBANDS = -1039.53389841
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.66469656 eV
energy without entropy = -174.67074774 energy(sigma->0) = -174.66671362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.7269001E+01 (-0.3575748E+00)
number of electron 86.9999961 magnetization 6.6305128
augmentation part 3.5630169 magnetization 5.6409314
Broyden mixing:
rms(total) = 0.21577E+00 rms(broyden)= 0.21566E+00
rms(prec ) = 0.22128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
2.5043 2.5043 1.0105 1.0105 0.7365 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8775.37873739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.78781836
PAW double counting = 7552.53701125 -7532.48982723
entropy T*S EENTRO = 0.00590926
eigenvalues EBANDS = -1041.44556772
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.93369797 eV
energy without entropy = -181.93960723 energy(sigma->0) = -181.93566772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5216171E+01 (-0.2645923E+00)
number of electron 86.9999961 magnetization 4.5510870
augmentation part 3.5636226 magnetization 3.6027138
Broyden mixing:
rms(total) = 0.12732E+00 rms(broyden)= 0.12722E+00
rms(prec ) = 0.13118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
3.4537 2.3787 1.3227 0.8881 0.8881 0.6255 0.7184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8775.02446417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.46007193
PAW double counting = 7466.76308746 -7446.61922289
entropy T*S EENTRO = 0.00579828
eigenvalues EBANDS = -1042.78483506
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.14986894 eV
energy without entropy = -187.15566722 energy(sigma->0) = -187.15180170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1573642E+01 (-0.4968780E-01)
number of electron 86.9999961 magnetization 2.8245603
augmentation part 3.5539247 magnetization 1.8938950
Broyden mixing:
rms(total) = 0.79475E-01 rms(broyden)= 0.79416E-01
rms(prec ) = 0.82589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
4.5349 2.2893 1.4146 1.0984 0.8866 0.8866 0.6222 0.7174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8776.80310685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.09986693
PAW double counting = 7426.93884500 -7406.80896898
entropy T*S EENTRO = 0.00579794
eigenvalues EBANDS = -1041.20564049
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.72351096 eV
energy without entropy = -188.72930890 energy(sigma->0) = -188.72544360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1057723E+01 (-0.1844907E-01)
number of electron 86.9999961 magnetization 2.1094076
augmentation part 3.5571900 magnetization 1.1887556
Broyden mixing:
rms(total) = 0.49881E-01 rms(broyden)= 0.49861E-01
rms(prec ) = 0.52143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5909
5.1225 2.0192 2.0192 1.2024 0.9457 0.9457 0.7457 0.6223 0.6958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8775.78155298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.95190293
PAW double counting = 7380.85244035 -7360.72252857
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.13698907
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.78123392 eV
energy without entropy = -189.78703184 energy(sigma->0) = -189.78316656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4551848E+00 (-0.3091399E-02)
number of electron 86.9999961 magnetization 1.4412901
augmentation part 3.5536008 magnetization 0.5233117
Broyden mixing:
rms(total) = 0.30124E-01 rms(broyden)= 0.30118E-01
rms(prec ) = 0.31786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6648
5.7541 2.2772 2.2772 1.4672 1.0208 0.8748 0.8748 0.8164 0.6239 0.6612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8776.07495663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.52095242
PAW double counting = 7381.17271477 -7361.05391741
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.85670533
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.23641877 eV
energy without entropy = -190.24221668 energy(sigma->0) = -190.23835141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5349126E+00 (-0.2099410E-02)
number of electron 86.9999961 magnetization 1.2221485
augmentation part 3.5521977 magnetization 0.3049609
Broyden mixing:
rms(total) = 0.16144E-01 rms(broyden)= 0.16140E-01
rms(prec ) = 0.17218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
6.2198 2.5590 2.5590 1.4416 1.0796 1.0796 0.8445 0.8445 0.7319 0.6201
0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8775.47236211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96100561
PAW double counting = 7378.93297227 -7358.81579728
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1042.43264329
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.77133138 eV
energy without entropy = -190.77712930 energy(sigma->0) = -190.77326402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2004144E+00 (-0.3254798E-03)
number of electron 86.9999961 magnetization 1.0732442
augmentation part 3.5524919 magnetization 0.1560087
Broyden mixing:
rms(total) = 0.99376E-02 rms(broyden)= 0.99365E-02
rms(prec ) = 0.10768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
6.4784 3.1077 2.2123 1.7288 1.2849 1.1637 0.9164 0.9164 0.8113 0.7139
0.6242 0.6364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8775.06857917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.74750035
PAW double counting = 7383.12743316 -7363.00774392
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1042.82584965
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.97174582 eV
energy without entropy = -190.97754373 energy(sigma->0) = -190.97367845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1525110E+00 (-0.3297299E-03)
number of electron 86.9999961 magnetization 1.0286213
augmentation part 3.5535197 magnetization 0.1112728
Broyden mixing:
rms(total) = 0.55935E-02 rms(broyden)= 0.55901E-02
rms(prec ) = 0.62434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7230
6.7111 3.5903 2.1047 2.1047 1.4530 1.0135 1.0135 0.8611 0.8611 0.7206
0.7206 0.6225 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.48163928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.57385852
PAW double counting = 7387.91142693 -7367.78667594
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1043.39672046
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.12425682 eV
energy without entropy = -191.13005474 energy(sigma->0) = -191.12618946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5118874E-01 (-0.5456687E-04)
number of electron 86.9999961 magnetization 1.0105782
augmentation part 3.5530036 magnetization 0.0931283
Broyden mixing:
rms(total) = 0.32238E-02 rms(broyden)= 0.32228E-02
rms(prec ) = 0.37610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
6.8120 3.7454 2.2145 2.2145 1.3935 1.1359 1.1359 0.9158 0.9158 0.8278
0.8278 0.6768 0.6301 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.40747346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.52499717
PAW double counting = 7390.44469919 -7370.32005585
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.47310602
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.17544556 eV
energy without entropy = -191.18124348 energy(sigma->0) = -191.17737820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2095647E-01 (-0.4583511E-04)
number of electron 86.9999961 magnetization 1.0030137
augmentation part 3.5524625 magnetization 0.0854761
Broyden mixing:
rms(total) = 0.20613E-02 rms(broyden)= 0.20585E-02
rms(prec ) = 0.24891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
6.9001 3.9397 2.3194 2.3194 1.5018 1.0673 1.0673 0.9537 0.9537 0.8680
0.8680 0.7780 0.6789 0.6199 0.6199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.32316677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.50455408
PAW double counting = 7390.61556733 -7370.49114547
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.55770461
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.19640203 eV
energy without entropy = -191.20219994 energy(sigma->0) = -191.19833467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4565466E-02 (-0.1088986E-04)
number of electron 86.9999961 magnetization 0.9998343
augmentation part 3.5525076 magnetization 0.0822933
Broyden mixing:
rms(total) = 0.12861E-02 rms(broyden)= 0.12857E-02
rms(prec ) = 0.16343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
6.9377 4.0286 2.3988 2.3988 1.5646 1.3820 0.9907 0.9907 1.0399 0.8935
0.8935 0.8080 0.7317 0.6622 0.6192 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.25264002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49943115
PAW double counting = 7390.76261387 -7370.63822868
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.62763722
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.20096749 eV
energy without entropy = -191.20676541 energy(sigma->0) = -191.20290013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1322898E-02 (-0.8201997E-05)
number of electron 86.9999961 magnetization 0.9989801
augmentation part 3.5526015 magnetization 0.0814476
Broyden mixing:
rms(total) = 0.62230E-03 rms(broyden)= 0.62119E-03
rms(prec ) = 0.94671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
6.9543 4.1103 2.4517 2.4517 1.7514 1.5207 0.9916 0.9916 0.9843 0.9843
0.8807 0.8807 0.7423 0.7423 0.6512 0.6181 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.18356753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49661877
PAW double counting = 7390.34687455 -7370.22271217
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.69499742
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.20229039 eV
energy without entropy = -191.20808831 energy(sigma->0) = -191.20422303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2940156E-03 (-0.1966371E-05)
number of electron 86.9999961 magnetization 0.9989758
augmentation part 3.5526365 magnetization 0.0814182
Broyden mixing:
rms(total) = 0.45697E-03 rms(broyden)= 0.45684E-03
rms(prec ) = 0.70315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
6.9582 4.1727 2.4795 2.4795 2.0020 1.6352 0.9594 0.9594 1.1337 1.1337
0.8987 0.8987 0.8032 0.8032 0.6968 0.6506 0.6177 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.12959283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49504779
PAW double counting = 7389.88777280 -7369.76374431
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.74756126
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.20258441 eV
energy without entropy = -191.20838232 energy(sigma->0) = -191.20451704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2642092E-03 (-0.1642925E-05)
number of electron 86.9999961 magnetization 0.9994694
augmentation part 3.5526854 magnetization 0.0819126
Broyden mixing:
rms(total) = 0.31254E-03 rms(broyden)= 0.31236E-03
rms(prec ) = 0.47865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
6.9555 4.2407 2.6794 2.3191 2.3191 1.5728 1.2909 0.9678 0.9678 0.9861
0.9861 0.8784 0.8156 0.8156 0.7931 0.6848 0.6408 0.6169 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.07946293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49360276
PAW double counting = 7389.62050015 -7369.49646318
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.79651881
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.20284861 eV
energy without entropy = -191.20864653 energy(sigma->0) = -191.20478125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2375932E-03 (-0.7418353E-06)
number of electron 86.9999961 magnetization 0.9996665
augmentation part 3.5526441 magnetization 0.0821187
Broyden mixing:
rms(total) = 0.22104E-03 rms(broyden)= 0.22097E-03
rms(prec ) = 0.33401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
6.9585 4.3670 3.1669 2.3654 2.3654 1.6043 1.6043 1.1494 1.1494 0.9637
0.9637 0.8788 0.8788 0.8429 0.8429 0.7217 0.6819 0.6172 0.6172 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.05995261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49329265
PAW double counting = 7389.68589551 -7369.56198693
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.81582824
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.20308621 eV
energy without entropy = -191.20888413 energy(sigma->0) = -191.20501885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2420350E-03 (-0.7392409E-06)
number of electron 86.9999961 magnetization 0.9997880
augmentation part 3.5526095 magnetization 0.0822512
Broyden mixing:
rms(total) = 0.16291E-03 rms(broyden)= 0.16283E-03
rms(prec ) = 0.22254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
6.9620 4.5187 3.5571 2.4229 2.4229 1.6847 1.6847 0.9673 0.9673 1.0486
1.0486 1.0257 0.9059 0.9059 0.8232 0.8232 0.7259 0.6695 0.6218 0.6218
0.6140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.03623215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49241593
PAW double counting = 7389.73154019 -7369.60770288
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.83884275
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.20332824 eV
energy without entropy = -191.20912616 energy(sigma->0) = -191.20526088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1234714E-03 (-0.2537340E-06)
number of electron 86.9999961 magnetization 1.0000204
augmentation part 3.5526293 magnetization 0.0824874
Broyden mixing:
rms(total) = 0.82389E-04 rms(broyden)= 0.82331E-04
rms(prec ) = 0.12901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
6.9630 5.2316 3.9844 2.4856 2.4856 1.8017 1.8017 1.2714 1.1888 1.1888
0.9664 0.9664 0.9129 0.9129 0.8569 0.8569 0.7769 0.7176 0.6586 0.6206
0.6206 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.02199399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49160514
PAW double counting = 7389.74225720 -7369.61834228
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.85247120
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.20345171 eV
energy without entropy = -191.20924963 energy(sigma->0) = -191.20538435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.7002670E-04 (-0.1821867E-06)
number of electron 86.9999961 magnetization 1.0000385
augmentation part 3.5526549 magnetization 0.0825085
Broyden mixing:
rms(total) = 0.79463E-04 rms(broyden)= 0.79396E-04
rms(prec ) = 0.10321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7457
6.9574 6.3029 4.1266 2.7292 2.1941 2.1941 1.7224 1.3042 0.9703 0.9703
1.0867 1.0867 1.0128 1.0128 0.8717 0.8717 0.7874 0.7622 0.6903 0.6529
0.6178 0.6178 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.01573697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49120592
PAW double counting = 7389.79455177 -7369.67060362
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.85843225
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.20352174 eV
energy without entropy = -191.20931966 energy(sigma->0) = -191.20545438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.5187556E-05 (-0.4152464E-07)
number of electron 86.9999961 magnetization 1.0000385
augmentation part 3.5526549 magnetization 0.0825085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8774.01875087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49129996
PAW double counting = 7389.81739439 -7369.69347710
entropy T*S EENTRO = 0.00579792
eigenvalues EBANDS = -1043.85548673
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.20352693 eV
energy without entropy = -191.20932485 energy(sigma->0) = -191.20545957
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -71.9428 2 -42.3898 3 -42.3919 4 -41.7244 5 -41.8181
6 -41.7324 7 -41.6591 8 -41.7211 9 -41.6819 10 -41.5822
11 -41.6032 12 -41.4486 13 -41.9621 14 -41.9743 15 -40.8613
16 -41.7633 17 -41.7049 18 -41.6775 19 -41.5662 20 -41.5707
21 -41.3831 22 -41.8118 23 -41.7872 24 -57.7681 25 -59.4653
26 -59.4083 27 -59.2601 28 -59.5101 29 -57.9124 30 -57.7558
31 -93.5382 32 -93.3835 33 -80.1013 34 -80.0189 35 -80.1063
36 -80.8598
E-fermi : -3.7651 XC(G=0): -0.9566 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8300 1.00000
2 -25.0044 1.00000
3 -24.7478 1.00000
4 -24.5837 1.00000
5 -19.3221 1.00000
6 -17.6205 1.00000
7 -17.0757 1.00000
8 -16.7525 1.00000
9 -16.4551 1.00000
10 -16.4043 1.00000
11 -16.3196 1.00000
12 -15.9997 1.00000
13 -12.8754 1.00000
14 -12.5257 1.00000
15 -11.7432 1.00000
16 -11.5838 1.00000
17 -11.2147 1.00000
18 -10.8349 1.00000
19 -10.7905 1.00000
20 -10.6241 1.00000
21 -10.4955 1.00000
22 -10.4458 1.00000
23 -10.3025 1.00000
24 -10.2554 1.00000
25 -10.0887 1.00000
26 -9.9749 1.00000
27 -9.5373 1.00000
28 -9.4480 1.00000
29 -9.2265 1.00000
30 -9.1637 1.00000
31 -9.0690 1.00000
32 -9.0533 1.00000
33 -8.6765 1.00000
34 -7.8022 1.00000
35 -7.6948 1.00000
36 -7.4309 1.00000
37 -7.1487 1.00000
38 -6.9082 1.00000
39 -6.6859 1.00000
40 -6.3747 1.00000
41 -6.3074 1.00000
42 -6.0880 1.00000
43 -4.7317 1.00000
44 -3.9334 1.00000
45 -0.6464 -0.00000
46 -0.4286 -0.00000
47 -0.0721 -0.00000
48 0.0210 -0.00000
49 0.2171 -0.00000
50 0.3059 -0.00000
51 0.4110 -0.00000
52 0.4715 -0.00000
53 0.5526 -0.00000
54 0.5753 -0.00000
55 0.7037 -0.00000
56 0.7393 -0.00000
57 0.7920 -0.00000
58 0.8109 -0.00000
59 0.9055 -0.00000
60 0.9518 -0.00000
61 0.9664 -0.00000
62 1.0489 -0.00000
63 1.0656 -0.00000
64 1.1196 -0.00000
65 1.1688 -0.00000
66 1.1797 -0.00000
67 1.2261 -0.00000
68 1.3436 -0.00000
69 1.4052 -0.00000
70 1.4299 -0.00000
71 1.5160 -0.00000
72 1.5318 -0.00000
73 1.5788 0.00000
74 1.5983 0.00000
75 1.6219 0.00000
76 1.6722 0.00000
77 1.7095 0.00000
78 1.7640 0.00000
79 1.7786 0.00000
80 1.8040 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5971 1.00000
2 -25.0043 1.00000
3 -24.7299 1.00000
4 -24.5837 1.00000
5 -19.2190 1.00000
6 -17.5982 1.00000
7 -17.0498 1.00000
8 -16.7504 1.00000
9 -16.4505 1.00000
10 -16.3615 1.00000
11 -16.3139 1.00000
12 -15.5644 1.00000
13 -12.7701 1.00000
14 -12.4867 1.00000
15 -11.6847 1.00000
16 -11.5690 1.00000
17 -11.0702 1.00000
18 -10.8296 1.00000
19 -10.7867 1.00000
20 -10.5878 1.00000
21 -10.4685 1.00000
22 -10.4348 1.00000
23 -10.2606 1.00000
24 -10.2463 1.00000
25 -10.0842 1.00000
26 -9.7578 1.00000
27 -9.4651 1.00000
28 -9.4431 1.00000
29 -9.2109 1.00000
30 -9.0716 1.00000
31 -9.0257 1.00000
32 -8.9092 1.00000
33 -8.4986 1.00000
34 -7.7901 1.00000
35 -7.6155 1.00000
36 -7.3430 1.00000
37 -7.1366 1.00000
38 -6.9070 1.00000
39 -6.6572 1.00000
40 -6.3658 1.00000
41 -6.3053 1.00000
42 -6.0869 1.00000
43 -4.6136 1.00000
44 -2.4448 -0.00000
45 -0.5697 -0.00000
46 -0.2853 -0.00000
47 -0.0439 -0.00000
48 0.0478 -0.00000
49 0.2229 -0.00000
50 0.3884 -0.00000
51 0.4759 -0.00000
52 0.5049 -0.00000
53 0.5945 -0.00000
54 0.6169 -0.00000
55 0.7354 -0.00000
56 0.7777 -0.00000
57 0.8215 -0.00000
58 0.8489 -0.00000
59 0.9494 -0.00000
60 0.9970 -0.00000
61 1.0116 -0.00000
62 1.0712 -0.00000
63 1.1130 -0.00000
64 1.1580 -0.00000
65 1.1870 -0.00000
66 1.1992 -0.00000
67 1.3041 -0.00000
68 1.3860 -0.00000
69 1.4402 -0.00000
70 1.4722 -0.00000
71 1.5587 0.00000
72 1.5737 0.00000
73 1.6139 0.00000
74 1.6449 0.00000
75 1.6745 0.00000
76 1.7053 0.00000
77 1.7411 0.00000
78 1.7852 0.00000
79 1.8048 0.00000
80 1.8273 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.753 16.512 0.000 -0.001 -0.006 0.007 -0.004 -0.016
16.512 19.825 0.001 -0.002 -0.008 0.009 -0.005 -0.019
0.000 0.001 -7.054 -0.008 -0.027 -9.724 -0.012 -0.042
-0.001 -0.002 -0.008 -7.118 0.004 -0.012 -9.824 0.006
-0.006 -0.008 -0.027 0.004 -7.110 -0.042 0.006 -9.811
0.007 0.009 -9.724 -0.012 -0.042 -12.747 -0.018 -0.066
-0.004 -0.005 -0.012 -9.824 0.006 -0.018 -12.902 0.009
-0.016 -0.019 -0.042 0.006 -9.811 -0.066 0.009 -12.881
pseudopotential strength for first ion, spin component: 2
13.719 16.470 0.001 -0.001 -0.006 0.007 -0.004 -0.016
16.470 19.774 0.001 -0.002 -0.008 0.008 -0.005 -0.020
0.001 0.001 -7.022 -0.006 -0.011 -9.673 -0.008 -0.017
-0.001 -0.002 -0.006 -7.108 0.005 -0.008 -9.810 0.008
-0.006 -0.008 -0.011 0.005 -7.091 -0.017 0.008 -9.781
0.007 0.008 -9.673 -0.008 -0.017 -12.667 -0.013 -0.025
-0.004 -0.005 -0.008 -9.810 0.008 -0.013 -12.879 0.012
-0.016 -0.020 -0.017 0.008 -9.781 -0.025 0.012 -12.833
total augmentation occupancy for first ion, spin component: 1
6.862 -3.027 -0.324 0.234 0.873 0.067 -0.065 -0.250
-3.027 1.418 0.376 -0.184 -0.654 -0.046 0.039 0.145
-0.324 0.376 1.892 -0.004 -0.127 -0.161 -0.016 -0.028
0.234 -0.184 -0.004 2.422 -0.052 -0.017 -0.477 0.026
0.873 -0.654 -0.127 -0.052 2.125 -0.029 0.027 -0.386
0.067 -0.046 -0.161 -0.017 -0.029 0.016 0.004 0.010
-0.065 0.039 -0.016 -0.477 0.027 0.004 0.095 -0.007
-0.250 0.145 -0.028 0.026 -0.386 0.010 -0.007 0.074
total augmentation occupancy for first ion, spin component: 2
-0.034 0.018 0.042 0.002 0.022 -0.005 -0.000 -0.004
0.018 0.001 -0.058 -0.004 -0.031 0.004 0.000 0.003
0.042 -0.058 0.050 0.005 0.035 0.005 0.000 0.003
0.002 -0.004 0.005 0.000 0.003 0.000 0.001 0.000
0.022 -0.031 0.035 0.003 0.023 0.002 0.000 0.002
-0.005 0.004 0.005 0.000 0.002 -0.001 -0.000 -0.001
-0.000 0.000 0.000 0.001 0.000 -0.000 -0.001 -0.000
-0.004 0.003 0.003 0.000 0.002 -0.001 -0.000 -0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald 2956.87899 1075.31239 1789.42729 -1069.16532 199.37193 254.11099
Hartree 3784.50404 2269.06335 2720.47481 -860.39589 172.17459 243.22312
E(xc) -340.19308 -341.18467 -340.40829 -0.53882 -0.11746 -0.10299
Local -7629.10696 -4272.12228 -5381.29727 1908.81549 -370.86173 -499.74648
n-local -127.55325 -132.19682 -130.91311 -0.49898 2.55281 2.01113
augment 16.82859 18.74153 17.28109 1.02364 -0.51988 -0.44109
Kinetic 1320.65435 1369.06959 1314.95261 16.91793 -2.86074 0.71901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6388564 -6.9684346 -4.1344004 -3.8419369 -0.2604883 -0.2263130
in kB -4.1438915 -2.4810373 -1.4720095 -1.3678809 -0.0927441 -0.0805763
external PRESSURE = -2.6989794 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.922E+02 -.245E+02 -.155E+02 0.766E+02 0.399E+02 0.112E+02 0.117E+02 -.163E+02 0.396E+01 0.210E-03 -.985E-04 0.417E-04
-.470E+02 -.291E+01 -.705E+02 0.499E+02 0.261E+01 0.778E+02 -.311E+01 -.157E+00 -.670E+01 0.448E-04 -.188E-04 0.433E-04
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0.209E+02 -.757E+02 0.324E+02 -.205E+02 0.812E+02 -.320E+02 -.427E+00 -.552E+01 -.374E+00 -.670E-04 0.258E-04 -.691E-04
0.550E+01 0.873E+01 0.869E+02 -.383E+01 -.102E+02 -.921E+02 -.166E+01 0.147E+01 0.520E+01 -.607E-04 0.238E-04 -.288E-04
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0.765E+02 0.266E+01 0.356E+02 -.798E+02 -.377E+01 -.399E+02 0.326E+01 0.111E+01 0.433E+01 -.876E-04 0.426E-04 0.129E-04
-.263E+02 -.511E+01 0.885E+02 0.282E+02 0.675E+01 -.936E+02 -.185E+01 -.165E+01 0.509E+01 -.409E-05 -.610E-04 -.325E-04
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0.516E+02 0.272E+02 0.430E+02 -.573E+02 -.271E+02 -.431E+02 0.567E+01 -.428E-01 0.428E-01 0.365E-04 -.618E-04 -.920E-04
-.404E+02 0.748E+02 -.271E+02 0.422E+02 -.800E+02 0.296E+02 -.176E+01 0.507E+01 -.245E+01 0.365E-04 0.198E-04 0.125E-04
-.574E+02 0.123E+02 0.566E+02 0.595E+02 -.106E+02 -.618E+02 -.213E+01 -.163E+01 0.515E+01 0.668E-04 -.187E-04 -.627E-04
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-.167E+02 -.537E+02 -.609E+02 0.184E+02 0.554E+02 0.657E+02 -.167E+01 -.163E+01 -.485E+01 -.355E-04 0.417E-04 0.688E-04
-.420E+02 -.509E+02 0.392E+02 0.460E+02 0.517E+02 -.427E+02 -.405E+01 -.803E+00 0.349E+01 -.260E-04 0.411E-04 -.317E-04
-.768E+01 -.773E+02 0.665E+01 0.594E+01 0.820E+02 -.867E+01 0.176E+01 -.470E+01 0.202E+01 -.141E-04 0.333E-04 0.320E-04
-.975E+01 -.228E+02 -.796E+02 0.898E+01 0.229E+02 0.849E+02 0.778E+00 -.104E+00 -.532E+01 -.120E-04 0.256E-04 0.929E-04
-.734E+02 -.267E+02 -.488E+01 0.788E+02 0.266E+02 0.407E+01 -.541E+01 0.193E+00 0.795E+00 0.288E-04 0.104E-04 0.305E-04
0.781E+01 0.155E+02 -.873E+02 -.805E+01 -.155E+02 0.926E+02 0.229E+00 0.327E-01 -.530E+01 -.180E-04 -.131E-04 0.778E-04
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0.323E+02 0.753E+02 -.103E+03 -.314E+02 -.729E+02 0.101E+03 -.820E+00 -.242E+01 0.207E+01 -.771E-04 -.721E-04 0.161E-03
0.154E+03 -.660E+02 0.198E+03 -.157E+03 0.687E+02 -.203E+03 0.361E+01 -.275E+01 0.450E+01 -.283E-03 0.954E-04 -.261E-03
0.226E+03 -.860E+02 -.709E+02 -.231E+03 0.892E+02 0.713E+02 0.543E+01 -.324E+01 -.414E+00 -.562E-03 0.332E-03 0.115E-03
0.568E+00 0.122E+03 0.217E+03 -.335E+01 -.126E+03 -.222E+03 0.277E+01 0.399E+01 0.472E+01 -.896E-04 -.408E-03 -.586E-03
-.216E+03 0.150E+03 0.407E+01 0.224E+03 -.152E+03 -.545E+01 -.836E+01 0.243E+01 0.150E+01 0.269E-03 -.687E-04 -.249E-04
-.660E+01 -.179E+03 -.165E+02 0.600E+01 0.176E+03 0.166E+02 0.615E+00 0.293E+01 -.841E-02 -.137E-03 0.179E-03 0.581E-04
-.962E+02 -.124E+03 -.850E+02 0.958E+02 0.122E+03 0.838E+02 0.439E+00 0.159E+01 0.119E+01 0.129E-04 0.108E-03 0.231E-03
-.216E+02 -.345E+02 -.752E+02 0.205E+02 0.376E+02 0.755E+02 0.103E+01 -.307E+01 -.348E+00 -.987E-04 -.119E-04 0.220E-03
0.168E+01 -.347E+02 -.467E+02 -.174E+00 0.366E+02 0.471E+02 -.157E+01 -.188E+01 -.428E+00 -.875E-04 0.118E-03 -.266E-04
0.706E+02 0.137E+03 0.145E+03 -.549E+02 -.166E+03 -.149E+03 -.156E+02 0.293E+02 0.338E+01 -.604E-03 0.124E-03 -.599E-03
0.125E+03 0.110E+03 -.206E+03 -.117E+03 -.136E+03 0.226E+03 -.825E+01 0.260E+02 -.201E+02 -.622E-03 0.258E-03 0.237E-03
-.166E+03 -.129E+03 0.172E+03 0.184E+03 0.158E+03 -.179E+03 -.183E+02 -.283E+02 0.662E+01 -.120E-03 -.399E-03 -.769E-03
-.333E+00 0.194E+03 -.183E+03 -.249E+02 -.205E+03 0.205E+03 0.254E+02 0.113E+02 -.227E+02 0.123E-03 -.248E-03 0.157E-03
-----------------------------------------------------------------------------------------------
0.471E+01 -.164E+02 0.135E+02 0.853E-13 0.000E+00 0.568E-13 -.472E+01 0.164E+02 -.135E+02 -.243E-02 0.621E-04 -.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.20620 7.10546 8.94078 -3.920677 -0.855657 -0.341848
13.63211 7.09748 9.85480 -0.217083 -0.454982 0.651508
13.95984 7.02543 8.25628 -0.583951 -0.761292 -0.395884
3.08264 7.74222 5.52147 -0.027814 -0.008327 0.004969
4.23139 9.11613 5.49556 0.007976 0.038769 0.000438
4.46762 7.73281 4.39566 0.014137 -0.015389 -0.032129
2.27427 8.19136 9.86412 0.004844 0.001639 -0.005925
3.05334 9.52257 8.96334 -0.002167 0.005944 0.000143
2.19404 8.21942 8.08024 -0.001718 -0.000712 0.003526
8.44933 6.40884 4.42064 0.001581 -0.004840 0.002093
8.44947 5.06291 5.59813 -0.006475 -0.000377 -0.011246
6.98513 6.09054 5.40383 0.004197 -0.001815 0.000954
10.63312 4.02857 8.59760 0.049032 -0.073161 0.083939
10.70397 5.27467 7.17158 0.018033 0.015995 -0.073563
12.00161 6.38102 8.86441 4.475315 1.802433 -0.016193
5.00438 10.31793 7.56536 -0.000747 -0.008064 -0.000746
6.16752 9.97302 8.85703 -0.000176 0.002397 0.001474
6.65238 9.80475 7.15222 -0.000079 0.003363 -0.005975
8.87582 9.26057 8.37685 0.022996 -0.003344 -0.006873
9.07398 8.32246 9.87704 0.006146 0.001317 -0.005328
10.33346 8.26095 8.62300 -0.005207 0.027925 -0.015968
6.55991 6.65321 9.61750 -0.007225 -0.001746 0.002629
6.26573 5.63968 8.20540 0.001110 0.002603 0.002178
6.59617 6.64701 8.51437 0.055904 -0.007597 0.016908
4.14298 8.02047 5.40592 0.006870 -0.012492 0.018438
2.83563 8.44000 8.95124 -0.022344 -0.000504 -0.002878
8.08739 6.08808 5.40807 -0.012005 -0.001927 -0.019439
10.32155 4.96780 8.14737 0.092403 0.399038 0.118024
5.82636 9.64845 7.86220 0.008234 -0.001308 0.007693
9.24591 8.31118 8.78980 0.033260 -0.034575 0.037724
8.38182 6.86201 8.01105 -0.113387 0.080456 -0.062194
5.30905 7.84471 7.89676 -0.064016 0.032967 -0.015968
4.95238 7.33406 6.35386 0.019826 -0.004813 0.018673
4.02341 7.65853 8.93419 0.045461 -0.018320 -0.002427
8.59802 7.00780 6.37786 0.018710 -0.014968 0.039283
9.10718 5.42280 8.54312 0.099040 -0.128635 0.003992
-----------------------------------------------------------------------------------
total drift: -0.012256 -0.000480 0.026448
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -191.2035269287 eV
energy without entropy= -191.2093248463 energy(sigma->0) = -191.20545957
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.966 2.114 0.015 3.095
2 0.166 0.004 0.000 0.170
3 0.161 0.004 0.000 0.165
4 0.167 0.002 0.000 0.169
5 0.167 0.002 0.000 0.169
6 0.167 0.002 0.000 0.169
7 0.167 0.002 0.000 0.169
8 0.167 0.002 0.000 0.169
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.166 0.002 0.000 0.169
12 0.165 0.002 0.000 0.168
13 0.165 0.002 0.000 0.168
14 0.164 0.002 0.000 0.167
15 0.100 0.001 0.000 0.101
16 0.162 0.002 0.000 0.164
17 0.161 0.002 0.000 0.164
18 0.161 0.002 0.000 0.164
19 0.161 0.002 0.000 0.164
20 0.161 0.002 0.000 0.164
21 0.159 0.002 0.000 0.162
22 0.159 0.002 0.000 0.161
23 0.158 0.002 0.000 0.160
24 0.670 1.497 0.013 2.180
25 0.666 1.451 0.041 2.158
26 0.666 1.449 0.041 2.156
27 0.667 1.450 0.040 2.156
28 0.677 1.392 0.041 2.109
29 0.670 1.505 0.017 2.192
30 0.671 1.509 0.017 2.197
31 0.677 0.956 0.314 1.948
32 0.672 0.960 0.325 1.958
33 1.239 2.934 0.012 4.185
34 1.240 2.933 0.012 4.184
35 1.241 2.929 0.012 4.182
36 1.244 2.930 0.015 4.189
--------------------------------------------------
tot 15.50 26.06 0.92 42.48
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.006 0.048 0.000 0.054
2 -0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 -0.000 -0.000 0.000
6 -0.000 -0.000 0.000 -0.000
7 -0.000 0.000 0.000 -0.000
8 0.000 -0.000 -0.000 0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 -0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 -0.003 0.000 0.000 -0.002
14 -0.002 0.000 0.000 -0.002
15 -0.000 0.000 0.000 -0.000
16 0.000 -0.000 0.000 0.000
17 0.000 0.000 0.000 0.000
18 -0.000 -0.000 0.000 -0.000
19 -0.000 0.000 0.000 -0.000
20 0.000 0.000 0.000 0.000
21 0.000 0.000 0.000 0.000
22 0.000 0.000 0.000 0.000
23 0.000 0.000 0.000 0.000
24 0.000 0.000 0.000 0.000
25 -0.000 -0.000 0.000 -0.000
26 0.000 0.000 0.000 0.000
27 0.000 0.000 0.000 0.000
28 0.019 0.283 -0.000 0.301
29 0.000 0.000 0.000 0.000
30 0.000 0.002 0.000 0.002
31 0.000 0.001 0.004 0.006
32 -0.000 -0.000 0.000 -0.000
33 -0.000 -0.000 -0.000 -0.000
34 0.000 0.000 0.000 0.000
35 0.000 0.001 0.000 0.001
36 0.003 0.110 0.002 0.115
--------------------------------------------------
tot 0.02 0.45 0.01 0.48
total amount of memory used by VASP MPI-rank0 541227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4071. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 238.942
User time (sec): 223.545
System time (sec): 15.397
Elapsed time (sec): 241.866
Maximum memory used (kb): 1513916.
Average memory used (kb): N/A
Minor page faults: 176019
Major page faults: 0
Voluntary context switches: 9011