vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.30 23:03:37
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.77 0.32 0.73 0.75
NPAR = 4
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
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 0.485 0.512 0.490- 32 1.84 24 1.87 31 1.92 2 2.14
2 0.568 0.605 0.421- 7 1.51 6 1.53 3 1.53 1 2.14
3 0.572 0.693 0.473- 11 1.10 10 1.10 4 1.53 2 1.53
4 0.640 0.677 0.547- 12 1.09 13 1.09 3 1.53 5 1.55
5 0.701 0.601 0.514- 14 1.09 15 1.10 6 1.53 4 1.55
6 0.666 0.574 0.422- 16 1.10 17 1.10 2 1.53 5 1.53
7 0.529 0.612 0.329- 19 1.09 20 1.10 18 1.10 2 1.51
8 0.510 0.520 0.746- 25 1.08 26 1.08 27 1.08 34 1.42
9 0.629 0.423 0.704- 30 1.08 29 1.08 28 1.09 34 1.43
10 0.596 0.744 0.426- 3 1.10
11 0.507 0.716 0.497- 3 1.10
12 0.676 0.738 0.563- 4 1.09
13 0.606 0.657 0.608- 4 1.09
14 0.771 0.621 0.510- 5 1.09
15 0.698 0.545 0.560- 5 1.10
16 0.675 0.503 0.406- 6 1.10
17 0.700 0.612 0.369- 6 1.10
18 0.569 0.659 0.290- 7 1.10
19 0.460 0.637 0.331- 7 1.09
20 0.529 0.548 0.293- 7 1.10
21 0.459 0.356 0.476- 31 0.98
22 0.344 0.538 0.588- 32 1.03
23 0.314 0.453 0.374- 33 1.01
24 0.444 0.440 0.583- 1 1.87
25 0.460 0.567 0.723- 8 1.08
26 0.474 0.471 0.785- 8 1.08
27 0.550 0.556 0.794- 8 1.08
28 0.677 0.456 0.748- 9 1.09
29 0.669 0.394 0.651- 9 1.08
30 0.601 0.369 0.743- 9 1.08
31 0.512 0.388 0.498- 21 0.98 1 1.92
32 0.387 0.565 0.543- 22 1.03 1 1.84
33 0.359 0.424 0.415- 23 1.01
34 0.565 0.487 0.676- 8 1.42 9 1.43
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.485223740 0.512430450 0.490473830
0.568467300 0.604797830 0.421135040
0.571639090 0.692587370 0.472936070
0.639703560 0.677198190 0.547050310
0.701224780 0.601131680 0.513660210
0.665543080 0.573965420 0.421991240
0.528528810 0.611846630 0.328774310
0.509858270 0.519860700 0.745852470
0.629494450 0.423003210 0.704142560
0.596294290 0.743658230 0.426286630
0.506902470 0.716278600 0.497338790
0.675996330 0.738453670 0.562671800
0.605888590 0.656641810 0.608393240
0.771134950 0.621329800 0.509672480
0.698084570 0.544727540 0.559902560
0.675294840 0.503155570 0.406075660
0.699922030 0.611755410 0.369139540
0.568700550 0.659064140 0.289716100
0.460287920 0.637489870 0.330504420
0.528882250 0.547974890 0.293359430
0.459490050 0.356085580 0.476393410
0.343543150 0.537950490 0.588241530
0.314417930 0.452603830 0.374071110
0.444361710 0.439932890 0.583176870
0.460391440 0.566766170 0.722897640
0.473852460 0.471269160 0.785170810
0.550173140 0.556338880 0.793535510
0.677249630 0.455714000 0.748429540
0.668633060 0.394400860 0.650800930
0.601452930 0.369309660 0.742890830
0.512076130 0.387832130 0.498318380
0.387467620 0.565064100 0.543398690
0.358933020 0.423750800 0.415327560
0.564502140 0.486678290 0.675642460
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 64
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 8 21 3 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
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= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 12.01 1.00 16.00 14.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 90.0000 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 = 0.39E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 99.26 669.87
Fermi-wavevector in a.u.,A,eV,Ry = 0.489100 0.924265 3.254771 0.239219
Thomas-Fermi vector in A = 1.491258
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 19
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.48522374 0.51243045 0.49047383
0.56846730 0.60479783 0.42113504
0.57163909 0.69258737 0.47293607
0.63970356 0.67719819 0.54705031
0.70122478 0.60113168 0.51366021
0.66554308 0.57396542 0.42199124
0.52852881 0.61184663 0.32877431
0.50985827 0.51986070 0.74585247
0.62949445 0.42300321 0.70414256
0.59629429 0.74365823 0.42628663
0.50690247 0.71627860 0.49733879
0.67599633 0.73845367 0.56267180
0.60588859 0.65664181 0.60839324
0.77113495 0.62132980 0.50967248
0.69808457 0.54472754 0.55990256
0.67529484 0.50315557 0.40607566
0.69992203 0.61175541 0.36913954
0.56870055 0.65906414 0.28971610
0.46028792 0.63748987 0.33050442
0.52888225 0.54797489 0.29335943
0.45949005 0.35608558 0.47639341
0.34354315 0.53795049 0.58824153
0.31441793 0.45260383 0.37407111
0.44436171 0.43993289 0.58317687
0.46039144 0.56676617 0.72289764
0.47385246 0.47126916 0.78517081
0.55017314 0.55633888 0.79353551
0.67724963 0.45571400 0.74842954
0.66863306 0.39440086 0.65080093
0.60145293 0.36930966 0.74289083
0.51207613 0.38783213 0.49831838
0.38746762 0.56506410 0.54339869
0.35893302 0.42375080 0.41532756
0.56450214 0.48667829 0.67564246
position of ions in cartesian coordinates (Angst):
7.27835610 7.68645675 7.35710745
8.52700950 9.07196745 6.31702560
8.57458635 10.38881055 7.09404105
9.59555340 10.15797285 8.20575465
10.51837170 9.01697520 7.70490315
9.98314620 8.60948130 6.32986860
7.92793215 9.17769945 4.93161465
7.64787405 7.79791050 11.18778705
9.44241675 6.34504815 10.56213840
8.94441435 11.15487345 6.39429945
7.60353705 10.74417900 7.46008185
10.13994495 11.07680505 8.44007700
9.08832885 9.84962715 9.12589860
11.56702425 9.31994700 7.64508720
10.47126855 8.17091310 8.39853840
10.12942260 7.54733355 6.09113490
10.49883045 9.17633115 5.53709310
8.53050825 9.88596210 4.34574150
6.90431880 9.56234805 4.95756630
7.93323375 8.21962335 4.40039145
6.89235075 5.34128370 7.14590115
5.15314725 8.06925735 8.82362295
4.71626895 6.78905745 5.61106665
6.66542565 6.59899335 8.74765305
6.90587160 8.50149255 10.84346460
7.10778690 7.06903740 11.77756215
8.25259710 8.34508320 11.90303265
10.15874445 6.83571000 11.22644310
10.02949590 5.91601290 9.76201395
9.02179395 5.53964490 11.14336245
7.68114195 5.81748195 7.47477570
5.81201430 8.47596150 8.15098035
5.38399530 6.35626200 6.22991340
8.46753210 7.30017435 10.13463690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 190848. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4365. kBytes
fftplans : 36847. kBytes
grid : 103321. kBytes
one-center: 528. kBytes
wavefun : 15787. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 90.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2773
Maximum index for augmentation-charges 1658 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.5839610E+03 (-0.2562761E+04)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10485.42646077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.26324531
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = -0.02819836
eigenvalues EBANDS = -783.87385866
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 583.96101292 eV
energy without entropy = 583.98921129 energy(sigma->0) = 583.97041238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5525106E+03 (-0.5254085E+03)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10485.42646077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.26324531
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01192158
eigenvalues EBANDS = -1336.42458894
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.45040257 eV
energy without entropy = 31.43848100 energy(sigma->0) = 31.44642872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2100696E+03 (-0.2081370E+03)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10485.42646077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.26324531
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1546.49382623
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.61916048 eV
energy without entropy = -178.63075629 energy(sigma->0) = -178.62302575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1865977E+02 (-0.1855704E+02)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10485.42646077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.26324531
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1565.15359686
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.27893111 eV
energy without entropy = -197.29052692 energy(sigma->0) = -197.28279638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5975784E+00 (-0.5970890E+00)
number of electron 89.9999965 magnetization
augmentation part 11.5928698 magnetization
Broyden mixing:
rms(total) = 0.24707E+01 rms(broyden)= 0.24691E+01
rms(prec ) = 0.29325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10485.42646077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.26324531
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1565.75117525
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.87650950 eV
energy without entropy = -197.88810531 energy(sigma->0) = -197.88037477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1816587E+02 (-0.7530188E+01)
number of electron 89.9999971 magnetization
augmentation part 10.8766334 magnetization
Broyden mixing:
rms(total) = 0.14514E+01 rms(broyden)= 0.14493E+01
rms(prec ) = 0.16875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
0.9117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10656.55154498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.83429004
PAW double counting = 5166.19236578 -5214.55759638
entropy T*S EENTRO = 0.01169151
eigenvalues EBANDS = -1386.22584595
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.71063606 eV
energy without entropy = -179.72232757 energy(sigma->0) = -179.71453323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1112654E+01 (-0.5015767E+01)
number of electron 89.9999970 magnetization
augmentation part 10.7733343 magnetization
Broyden mixing:
rms(total) = 0.11564E+01 rms(broyden)= 0.11540E+01
rms(prec ) = 0.13580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
1.1870 0.5081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10709.78860872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.41069246
PAW double counting = 6122.03167401 -6171.85505319
entropy T*S EENTRO = 0.01163386
eigenvalues EBANDS = -1332.99432416
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.59798182 eV
energy without entropy = -178.60961568 energy(sigma->0) = -178.60185978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2432344E+01 (-0.7847312E+00)
number of electron 89.9999969 magnetization
augmentation part 10.7931288 magnetization
Broyden mixing:
rms(total) = 0.53486E+00 rms(broyden)= 0.53410E+00
rms(prec ) = 0.59233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
1.9239 1.0164 0.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10738.72833345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.96253842
PAW double counting = 6753.15750282 -6804.05384222
entropy T*S EENTRO = 0.01934180
eigenvalues EBANDS = -1302.10884957
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.16563828 eV
energy without entropy = -176.18498008 energy(sigma->0) = -176.17208555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.3519407E+00 (-0.2673125E+00)
number of electron 89.9999970 magnetization
augmentation part 10.7877394 magnetization
Broyden mixing:
rms(total) = 0.36191E+00 rms(broyden)= 0.36096E+00
rms(prec ) = 0.45784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
2.1755 1.1147 0.6829 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10782.29805044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.15782781
PAW double counting = 7620.11618144 -7672.47885317
entropy T*S EENTRO = 0.02517241
eigenvalues EBANDS = -1258.92197955
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.81369758 eV
energy without entropy = -175.83886999 energy(sigma->0) = -175.82208838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1057205E+00 (-0.3985593E+00)
number of electron 89.9999969 magnetization
augmentation part 10.7602920 magnetization
Broyden mixing:
rms(total) = 0.27226E+00 rms(broyden)= 0.27064E+00
rms(prec ) = 0.34850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0910
2.2046 1.2266 0.9826 0.5206 0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10799.92225373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.82794188
PAW double counting = 7834.45701897 -7887.21505021
entropy T*S EENTRO = 0.04788942
eigenvalues EBANDS = -1241.48952733
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.70797708 eV
energy without entropy = -175.75586650 energy(sigma->0) = -175.72394022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1059753E+00 (-0.5767470E-01)
number of electron 89.9999970 magnetization
augmentation part 10.7559208 magnetization
Broyden mixing:
rms(total) = 0.68576E-01 rms(broyden)= 0.68226E-01
rms(prec ) = 0.10585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
2.1820 1.6869 0.8731 0.8731 0.5375 0.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10808.09052636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.03198707
PAW double counting = 7878.95092055 -7931.70799357
entropy T*S EENTRO = 0.03009053
eigenvalues EBANDS = -1233.40248391
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.60200177 eV
energy without entropy = -175.63209230 energy(sigma->0) = -175.61203195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1003550E-01 (-0.9614194E-02)
number of electron 89.9999970 magnetization
augmentation part 10.7584798 magnetization
Broyden mixing:
rms(total) = 0.56128E-01 rms(broyden)= 0.55682E-01
rms(prec ) = 0.88526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
2.1769 2.1769 1.0564 1.0564 0.5467 0.5467 0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10816.75144676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.15791268
PAW double counting = 7893.20950086 -7945.96740842
entropy T*S EENTRO = 0.03054150
eigenvalues EBANDS = -1224.85707004
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.59196627 eV
energy without entropy = -175.62250777 energy(sigma->0) = -175.60214677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.6576650E-02 (-0.1066692E-01)
number of electron 89.9999969 magnetization
augmentation part 10.7640786 magnetization
Broyden mixing:
rms(total) = 0.54569E-01 rms(broyden)= 0.54374E-01
rms(prec ) = 0.76880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
2.6256 2.6256 1.3883 0.9478 0.9478 0.5481 0.5481 0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10829.05365856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.28159208
PAW double counting = 7861.84243442 -7914.54520037
entropy T*S EENTRO = 0.03269893
eigenvalues EBANDS = -1212.72926004
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.58538962 eV
energy without entropy = -175.61808855 energy(sigma->0) = -175.59628926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.4244046E-02 (-0.5781044E-02)
number of electron 89.9999970 magnetization
augmentation part 10.7592465 magnetization
Broyden mixing:
rms(total) = 0.22807E-01 rms(broyden)= 0.22546E-01
rms(prec ) = 0.35443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
2.6698 2.6698 1.3053 1.3053 0.9302 0.9302 0.5481 0.5481 0.6665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10840.68844573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.46278812
PAW double counting = 7842.05945175 -7894.66190588
entropy T*S EENTRO = 0.04048825
eigenvalues EBANDS = -1201.37952600
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.58114557 eV
energy without entropy = -175.62163382 energy(sigma->0) = -175.59464166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7275197E-02 (-0.1598673E-02)
number of electron 89.9999970 magnetization
augmentation part 10.7585371 magnetization
Broyden mixing:
rms(total) = 0.21079E-01 rms(broyden)= 0.21004E-01
rms(prec ) = 0.29369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
3.1376 2.5387 1.1303 1.1303 1.0590 1.0590 0.9021 0.5461 0.5461 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10844.96950961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49542703
PAW double counting = 7841.23475139 -7893.82169845
entropy T*S EENTRO = 0.05037847
eigenvalues EBANDS = -1197.16377352
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.58842077 eV
energy without entropy = -175.63879924 energy(sigma->0) = -175.60521359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4339721E-02 (-0.1151299E-02)
number of electron 89.9999970 magnetization
augmentation part 10.7556172 magnetization
Broyden mixing:
rms(total) = 0.24586E-01 rms(broyden)= 0.24501E-01
rms(prec ) = 0.31516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
4.0946 2.5486 1.8628 1.5016 0.9932 0.9932 0.8665 0.7383 0.5478 0.5478
0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10847.41467564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.50430559
PAW double counting = 7837.06655366 -7889.63339003
entropy T*S EENTRO = 0.04732456
eigenvalues EBANDS = -1194.74888256
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.59276049 eV
energy without entropy = -175.64008506 energy(sigma->0) = -175.60853535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6150303E-02 (-0.5866312E-03)
number of electron 89.9999970 magnetization
augmentation part 10.7588182 magnetization
Broyden mixing:
rms(total) = 0.56244E-02 rms(broyden)= 0.55049E-02
rms(prec ) = 0.92511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
5.2273 2.4014 2.2325 1.4000 1.4000 0.9471 0.9471 0.8504 0.5473 0.5473
0.7033 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10849.98515909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.50789120
PAW double counting = 7834.81672498 -7887.36524417
entropy T*S EENTRO = 0.04984116
eigenvalues EBANDS = -1192.20896878
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.59891080 eV
energy without entropy = -175.64875195 energy(sigma->0) = -175.61552451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6682321E-02 (-0.1023179E-03)
number of electron 89.9999970 magnetization
augmentation part 10.7576766 magnetization
Broyden mixing:
rms(total) = 0.69134E-02 rms(broyden)= 0.69072E-02
rms(prec ) = 0.95264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
5.5963 2.5541 2.1038 2.1038 1.2254 1.2254 0.9804 0.9804 0.5474 0.5474
0.7052 0.7682 0.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.11974671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.50860754
PAW double counting = 7836.85924671 -7889.40453138
entropy T*S EENTRO = 0.04913003
eigenvalues EBANDS = -1191.08430322
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.60559312 eV
energy without entropy = -175.65472314 energy(sigma->0) = -175.62196979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6369060E-02 (-0.1601145E-03)
number of electron 89.9999970 magnetization
augmentation part 10.7579188 magnetization
Broyden mixing:
rms(total) = 0.47436E-02 rms(broyden)= 0.47075E-02
rms(prec ) = 0.63477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6334
6.8122 3.2181 2.2464 2.0261 1.3574 1.3574 0.9598 0.9598 0.8779 0.8779
0.5475 0.5475 0.6971 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.41163474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49372924
PAW double counting = 7838.96140584 -7891.51352487
entropy T*S EENTRO = 0.04974542
eigenvalues EBANDS = -1190.77768699
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.61196218 eV
energy without entropy = -175.66170759 energy(sigma->0) = -175.62854398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2229133E-02 (-0.2463972E-04)
number of electron 89.9999970 magnetization
augmentation part 10.7583265 magnetization
Broyden mixing:
rms(total) = 0.41654E-02 rms(broyden)= 0.41617E-02
rms(prec ) = 0.53245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
7.2032 3.4357 2.1782 2.1782 1.3767 1.3767 0.9885 0.9885 0.5474 0.5474
0.8474 0.8474 0.8563 0.7123 0.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.51253466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48556874
PAW double counting = 7839.35589468 -7891.91064467
entropy T*S EENTRO = 0.04988969
eigenvalues EBANDS = -1190.66836900
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.61419131 eV
energy without entropy = -175.66408100 energy(sigma->0) = -175.63082121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1033000E-02 (-0.2245269E-04)
number of electron 89.9999970 magnetization
augmentation part 10.7583444 magnetization
Broyden mixing:
rms(total) = 0.21740E-02 rms(broyden)= 0.21588E-02
rms(prec ) = 0.28725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
7.5657 3.9099 2.3125 2.3125 1.5781 1.3577 1.3577 0.5474 0.5474 0.9805
0.9805 0.9446 0.9446 0.6978 0.7879 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.50287800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48335149
PAW double counting = 7839.38759287 -7891.94293336
entropy T*S EENTRO = 0.04980742
eigenvalues EBANDS = -1190.67616864
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.61522431 eV
energy without entropy = -175.66503173 energy(sigma->0) = -175.63182678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9096158E-03 (-0.1253347E-04)
number of electron 89.9999970 magnetization
augmentation part 10.7581125 magnetization
Broyden mixing:
rms(total) = 0.12012E-02 rms(broyden)= 0.11893E-02
rms(prec ) = 0.15545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
7.9071 4.4364 2.5177 2.5177 1.8700 1.3870 1.3870 0.5474 0.5474 0.9435
0.9435 0.9167 0.9167 0.6954 0.8718 0.8718 0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.50953697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48215796
PAW double counting = 7839.09951123 -7891.65534366
entropy T*S EENTRO = 0.04958964
eigenvalues EBANDS = -1190.66851604
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.61613393 eV
energy without entropy = -175.66572357 energy(sigma->0) = -175.63266381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3474699E-03 (-0.1585410E-05)
number of electron 89.9999970 magnetization
augmentation part 10.7580266 magnetization
Broyden mixing:
rms(total) = 0.11052E-02 rms(broyden)= 0.11047E-02
rms(prec ) = 0.13778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7947
8.1691 5.0052 2.8033 2.4838 1.8116 1.8116 1.2319 1.2319 0.9850 0.9850
0.9589 0.9589 0.5474 0.5474 0.9053 0.7877 0.6971 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.51212730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48236750
PAW double counting = 7838.99994112 -7891.55613742
entropy T*S EENTRO = 0.04958682
eigenvalues EBANDS = -1190.66611603
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.61648140 eV
energy without entropy = -175.66606822 energy(sigma->0) = -175.63301034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1624370E-03 (-0.2559590E-05)
number of electron 89.9999970 magnetization
augmentation part 10.7581118 magnetization
Broyden mixing:
rms(total) = 0.58527E-03 rms(broyden)= 0.57895E-03
rms(prec ) = 0.77764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7973
8.1545 5.3389 2.8817 2.4694 1.9374 1.9374 1.2970 1.2970 0.5474 0.5474
0.9700 0.9700 0.9769 0.9769 0.9796 0.9796 0.6981 0.8058 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.51113726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48206448
PAW double counting = 7838.91804839 -7891.47454145
entropy T*S EENTRO = 0.04971043
eigenvalues EBANDS = -1190.66679234
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.61664383 eV
energy without entropy = -175.66635426 energy(sigma->0) = -175.63321397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7362488E-04 (-0.5907372E-06)
number of electron 89.9999970 magnetization
augmentation part 10.7580947 magnetization
Broyden mixing:
rms(total) = 0.22216E-03 rms(broyden)= 0.22087E-03
rms(prec ) = 0.30059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8479
8.2850 5.8352 3.2082 2.6691 2.2536 1.7680 1.7680 0.5474 0.5474 1.2432
1.0013 1.0013 0.9711 0.9711 0.6979 0.9790 0.9790 1.0022 0.8459 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.52350799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48208245
PAW double counting = 7838.90398370 -7891.46029767
entropy T*S EENTRO = 0.04967671
eigenvalues EBANDS = -1190.65465858
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.61671746 eV
energy without entropy = -175.66639416 energy(sigma->0) = -175.63327636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4038745E-04 (-0.2437879E-06)
number of electron 89.9999970 magnetization
augmentation part 10.7580847 magnetization
Broyden mixing:
rms(total) = 0.23188E-03 rms(broyden)= 0.23129E-03
rms(prec ) = 0.29520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8712
8.3902 6.1311 3.6907 2.6191 2.3235 1.8559 1.8559 1.2643 1.2643 0.5474
0.5474 0.9972 0.9972 0.9901 0.9901 1.0271 1.0271 0.6978 0.8846 0.8111
0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.52890321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48197412
PAW double counting = 7838.85228098 -7891.40861711
entropy T*S EENTRO = 0.04966494
eigenvalues EBANDS = -1190.64916147
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.61675784 eV
energy without entropy = -175.66642278 energy(sigma->0) = -175.63331282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1370697E-04 (-0.1206380E-06)
number of electron 89.9999970 magnetization
augmentation part 10.7580849 magnetization
Broyden mixing:
rms(total) = 0.60119E-04 rms(broyden)= 0.59168E-04
rms(prec ) = 0.89127E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
8.4214 6.6248 4.0723 2.6925 2.3936 2.0379 1.7616 1.7616 1.2850 1.1271
1.1271 1.0000 1.0000 0.9785 0.9785 0.5474 0.5474 0.6978 0.8811 0.8811
0.8272 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.53208418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48201330
PAW double counting = 7838.86522674 -7891.42140007
entropy T*S EENTRO = 0.04966503
eigenvalues EBANDS = -1190.64619630
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.61677155 eV
energy without entropy = -175.66643659 energy(sigma->0) = -175.63332656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7531721E-05 (-0.4566000E-07)
number of electron 89.9999970 magnetization
augmentation part 10.7580849 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6683.84200924
-Hartree energ DENC = -10851.53468937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48197999
PAW double counting = 7838.88216814 -7891.43848228
entropy T*S EENTRO = 0.04967087
eigenvalues EBANDS = -1190.64343036
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.61677908 eV
energy without entropy = -175.66644995 energy(sigma->0) = -175.63333604
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.2480 2 -59.3162 3 -58.4916 4 -58.1809 5 -58.1971
6 -58.5262 7 -58.4846 8 -58.5942 9 -58.6859 10 -41.6610
11 -41.6662 12 -41.4330 13 -41.2900 14 -41.4351 15 -41.3188
16 -41.7215 17 -41.6739 18 -41.8052 19 -41.7944 20 -41.7680
21 -43.7240 22 -43.7102 23 -41.4611 24 -41.8936 25 -41.6099
26 -41.6343 27 -41.8086 28 -41.9540 29 -41.6674 30 -41.7062
31 -80.0963 32 -79.9722 33 -77.3103 34 -73.0046
E-fermi : -3.9432 XC(G=0): -1.1530 alpha+bet : -0.6088
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4546 2.00000
2 -26.3496 2.00000
3 -25.7763 2.00000
4 -25.7342 2.00000
5 -25.6833 2.00000
6 -23.5650 2.00000
7 -22.9699 2.00000
8 -21.9018 2.00000
9 -21.0862 2.00000
10 -20.5886 2.00000
11 -18.5820 2.00000
12 -17.6242 2.00000
13 -17.2799 2.00000
14 -16.1383 2.00000
15 -14.5570 2.00000
16 -13.8342 2.00000
17 -13.7909 2.00000
18 -12.7295 2.00000
19 -11.7724 2.00000
20 -11.6051 2.00000
21 -11.4170 2.00000
22 -10.7837 2.00000
23 -10.7494 2.00000
24 -10.6959 2.00000
25 -10.3920 2.00000
26 -10.3356 2.00000
27 -9.8675 2.00000
28 -9.8410 2.00000
29 -9.1657 2.00000
30 -8.9726 2.00000
31 -8.6746 2.00000
32 -8.5328 2.00000
33 -8.3186 2.00000
34 -8.2595 2.00000
35 -8.0132 2.00000
36 -7.8007 2.00000
37 -7.5800 2.00000
38 -7.3401 2.00000
39 -7.3080 2.00000
40 -7.1836 2.00000
41 -6.6839 2.00000
42 -5.9165 2.00000
43 -4.7235 2.00000
44 -4.5537 2.00014
45 -4.1739 2.06920
46 -3.7119 -0.06934
47 -1.2424 -0.00000
48 -0.7998 -0.00000
49 -0.3588 -0.00000
50 -0.1308 -0.00000
51 0.0073 -0.00000
52 0.3016 -0.00000
53 0.3979 -0.00000
54 0.5240 -0.00000
55 0.6365 -0.00000
56 0.7005 -0.00000
57 0.7440 -0.00000
58 0.8306 -0.00000
59 0.9678 -0.00000
60 1.0849 -0.00000
61 1.1136 -0.00000
62 1.1799 -0.00000
63 1.2172 -0.00000
64 1.2808 -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
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total augmentation occupancy for first ion, spin component: 1
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-0.077 0.052 -0.003 -0.008 0.069 -0.121 0.086 -0.016 -0.093 0.117 0.107 0.031 0.382 0.663 -1.460 -0.171
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.30586 10.30586 10.30586
Ewald 2280.74037 1702.54343 2700.55290 501.18519 -393.57853 307.58623
Hartree 3606.03307 3114.67878 4130.82308 548.72333 -354.06704 333.79158
E(xc) -366.50127 -366.89918 -367.10621 -0.40243 -0.12074 -0.19622
Local -6900.59896 -5847.71909 -7871.36553 -1049.87090 740.71368 -644.98820
n-local -106.67155 -103.53822 -114.97926 -2.45300 -0.25403 -7.84532
augment 201.22777 201.34874 203.52143 -0.37050 1.34090 1.91914
Kinetic 1272.17662 1295.04889 1306.97889 -0.95040 5.75658 5.20707
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2880852 5.7692096 -1.2688296 -4.1387088 -0.2091842 -4.5257075
in kB -1.5609172 2.7387546 -0.6023378 -1.9647246 -0.0993038 -2.1484403
external PRESSURE = 0.1918332 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.917E+02 0.509E+02 0.143E+03 -.907E+02 -.494E+02 -.148E+03 -.721E+00 -.219E+01 0.259E+01 0.108E-02 0.163E-03 0.128E-02
-.292E+02 -.783E+02 0.144E+03 0.306E+02 0.797E+02 -.144E+03 -.123E+01 -.120E+01 0.459E+00 0.147E-03 0.137E-04 0.221E-03
0.290E+02 -.278E+03 0.210E+02 -.291E+02 0.279E+03 -.202E+02 0.149E+00 -.602E+00 -.834E+00 0.151E-03 -.635E-04 0.158E-03
-.114E+03 -.200E+03 -.141E+03 0.114E+03 0.200E+03 0.142E+03 -.326E+00 0.115E-01 -.595E+00 0.788E-05 -.157E-03 0.736E-05
-.260E+03 -.140E+02 -.567E+02 0.260E+03 0.141E+02 0.574E+02 -.281E+00 -.740E-01 -.593E+00 -.172E-03 0.306E-04 0.844E-04
-.224E+03 0.506E+02 0.158E+03 0.225E+03 -.510E+02 -.158E+03 -.752E+00 0.443E+00 -.360E+00 0.238E-04 0.631E-04 0.216E-03
0.464E+02 -.754E+02 0.268E+03 -.467E+02 0.754E+02 -.269E+03 0.220E+00 -.412E-03 0.690E+00 0.107E-03 0.713E-04 0.784E-04
0.906E+02 -.469E+02 -.227E+03 -.925E+02 0.475E+02 0.228E+03 0.191E+01 -.510E+00 -.156E+01 0.391E-03 -.199E-03 -.455E-03
-.154E+03 0.156E+03 -.128E+03 0.155E+03 -.158E+03 0.128E+03 -.169E+01 0.240E+01 -.286E+00 -.367E-03 0.368E-03 -.151E-03
-.218E+02 -.933E+02 0.471E+02 0.236E+02 0.972E+02 -.506E+02 -.179E+01 -.385E+01 0.341E+01 0.239E-04 -.640E-07 0.166E-04
0.610E+02 -.781E+02 -.192E+02 -.661E+02 0.800E+02 0.211E+02 0.494E+01 -.189E+01 -.188E+01 0.117E-04 -.189E-05 0.354E-04
-.500E+02 -.849E+02 -.317E+02 0.529E+02 0.897E+02 0.330E+02 -.277E+01 -.470E+01 -.125E+01 -.111E-04 -.304E-04 -.606E-06
0.459E+01 -.299E+02 -.797E+02 -.720E+01 0.282E+02 0.846E+02 0.256E+01 0.158E+01 -.476E+01 -.160E-05 -.477E-04 0.467E-05
-.999E+02 -.226E+02 -.217E+01 0.105E+03 0.242E+02 0.192E+01 -.539E+01 -.152E+01 0.269E+00 -.445E-04 -.340E-06 0.119E-04
-.550E+02 0.435E+02 -.458E+02 0.548E+02 -.479E+02 0.495E+02 0.220E+00 0.431E+01 -.360E+01 -.495E-04 0.266E-06 0.289E-04
-.546E+02 0.725E+02 0.440E+02 0.554E+02 -.779E+02 -.452E+02 -.821E+00 0.536E+01 0.124E+01 0.710E-05 -.307E-05 0.342E-04
-.704E+02 -.305E+02 0.738E+02 0.730E+02 0.333E+02 -.779E+02 -.260E+01 -.273E+01 0.391E+01 0.429E-05 0.118E-04 0.271E-04
-.275E+02 -.544E+02 0.779E+02 0.305E+02 0.580E+02 -.810E+02 -.295E+01 -.351E+01 0.297E+01 0.285E-04 0.263E-04 0.970E-05
0.708E+02 -.445E+02 0.487E+02 -.762E+02 0.465E+02 -.487E+02 0.526E+01 -.199E+01 -.498E-01 0.255E-05 0.332E-04 0.125E-04
0.223E+01 0.446E+02 0.838E+02 -.231E+01 -.496E+02 -.867E+02 0.475E-02 0.487E+01 0.279E+01 0.341E-04 0.426E-05 0.987E-05
0.654E+02 0.113E+03 0.321E+02 -.724E+02 -.117E+03 -.354E+02 0.657E+01 0.410E+01 0.274E+01 0.541E-04 -.323E-04 0.629E-04
0.107E+03 0.174E+02 -.772E+02 -.110E+03 -.194E+02 0.799E+02 0.446E+01 0.252E+01 -.441E+01 -.394E-05 0.493E-05 0.989E-04
0.914E+02 -.179E+02 0.757E+02 -.950E+02 0.204E+02 -.790E+02 0.468E+01 -.291E+01 0.432E+01 -.112E-03 0.104E-03 -.969E-04
0.499E+02 0.562E+02 -.655E+02 -.495E+02 -.577E+02 0.676E+02 0.529E+00 0.706E+00 -.736E+00 0.833E-04 0.287E-04 0.770E-04
0.575E+02 -.509E+02 -.319E+02 -.620E+02 0.552E+02 0.295E+02 0.407E+01 -.385E+01 0.181E+01 0.582E-04 -.281E-04 -.204E-04
0.464E+02 0.404E+02 -.697E+02 -.496E+02 -.451E+02 0.732E+02 0.293E+01 0.378E+01 -.314E+01 0.597E-04 0.160E-04 -.905E-04
-.249E+02 -.418E+02 -.781E+02 0.286E+02 0.450E+02 0.824E+02 -.307E+01 -.289E+01 -.374E+01 0.120E-04 -.389E-04 -.105E-03
-.677E+02 -.655E+01 -.617E+02 0.717E+02 0.939E+01 0.655E+02 -.367E+01 -.241E+01 -.334E+01 -.691E-04 0.105E-04 -.604E-04
-.629E+02 0.548E+02 0.183E+02 0.662E+02 -.573E+02 -.233E+02 -.321E+01 0.240E+01 0.430E+01 -.546E-04 0.403E-04 0.243E-04
0.343E+01 0.744E+02 -.561E+02 -.605E+01 -.795E+02 0.598E+02 0.226E+01 0.436E+01 -.309E+01 -.638E-05 0.641E-04 -.576E-04
-.129E+03 0.493E+03 0.183E+02 0.164E+03 -.500E+03 -.380E+01 -.335E+02 0.440E+01 -.139E+02 0.301E-03 0.116E-03 0.387E-03
0.439E+03 -.242E+03 -.161E+03 -.441E+03 0.268E+03 0.149E+03 -.237E+01 -.235E+02 0.154E+02 0.329E-03 0.754E-04 0.421E-03
0.278E+03 0.207E+03 0.173E+03 -.262E+03 -.228E+03 -.154E+03 -.161E+02 0.213E+02 -.188E+02 0.386E-03 -.864E-04 0.337E-03
-.445E+02 0.258E+02 -.979E+02 0.462E+02 -.125E+02 0.725E+02 -.235E+01 -.128E+02 0.238E+02 0.279E-04 -.135E-03 0.112E-03
-----------------------------------------------------------------------------------------------
0.449E+02 0.106E+02 -.384E+01 -.568E-13 -.330E-12 0.711E-13 -.449E+02 -.106E+02 0.385E+01 0.244E-02 0.420E-03 0.272E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.27836 7.68646 7.35711 0.218949 -0.627913 -2.346876
8.52701 9.07197 6.31703 0.184294 0.206399 -0.194883
8.57459 10.38881 7.09404 -0.016484 0.100608 -0.066318
9.59555 10.15797 8.20575 0.098221 -0.001957 0.130512
10.51837 9.01698 7.70490 0.115540 -0.004624 0.131013
9.98315 8.60948 6.32987 0.062435 0.005343 -0.024975
7.92793 9.17770 4.93161 -0.060235 0.068927 -0.217447
7.64787 7.79791 11.18779 -0.010230 0.081043 -0.051189
9.44242 6.34505 10.56214 -0.475510 0.125897 -0.161803
8.94441 11.15487 6.39430 0.042875 0.112700 -0.145676
7.60354 10.74418 7.46008 -0.117949 -0.012705 0.006009
10.13994 11.07681 8.44008 0.138052 0.130804 0.039402
9.08833 9.84963 9.12590 -0.050643 -0.085980 0.167984
11.56702 9.31995 7.64509 0.185560 0.063970 0.017528
10.47127 8.17091 8.39854 -0.001389 -0.106060 0.123708
10.12942 7.54733 6.09113 -0.021209 -0.071296 0.013075
10.49883 9.17633 5.53709 0.050457 0.075912 -0.108697
8.53051 9.88596 4.34574 0.107542 0.127080 -0.115198
6.90432 9.56235 4.95757 -0.223039 0.009568 -0.080756
7.93323 8.21962 4.40039 -0.079805 -0.112272 -0.094385
6.89235 5.34128 7.14590 -0.440931 -0.047833 -0.580135
5.15315 8.06926 8.82362 1.528366 0.576492 -1.684988
4.71627 6.78906 5.61107 1.059904 -0.466048 1.014250
6.66543 6.59899 8.74765 0.912141 -0.773055 1.356452
6.90587 8.50149 10.84346 -0.406636 0.460005 -0.546457
7.10779 7.06904 11.77756 -0.255972 -0.864088 0.440162
8.25260 8.34508 11.90303 0.662900 0.395024 0.602040
10.15874 6.83571 11.22644 0.320568 0.428799 0.404254
10.02950 5.91601 9.76201 0.097603 -0.107134 -0.680025
9.02179 5.53964 11.14336 -0.369379 -0.814526 0.566714
7.68114 5.81748 7.47478 1.178333 -2.585509 0.584093
5.81201 8.47596 8.15098 -4.225660 1.998459 3.452564
5.38400 6.35626 6.22991 0.478604 1.198960 -0.419014
8.46753 7.30017 10.13464 -0.687277 0.515009 -1.530942
-----------------------------------------------------------------------------------
total drift: -0.022046 -0.003727 0.010710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -175.6167790832 eV
energy without entropy= -175.6664499502 energy(sigma->0) = -175.63333604
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.5 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.935 1.016 10.127 12.078
2 0.673 1.416 0.031 2.120
3 0.674 1.492 0.031 2.197
4 0.670 1.493 0.029 2.192
5 0.670 1.491 0.029 2.190
6 0.674 1.490 0.031 2.194
7 0.675 1.513 0.027 2.215
8 0.677 1.523 0.038 2.239
9 0.678 1.516 0.037 2.231
10 0.166 0.002 0.000 0.168
11 0.166 0.002 0.000 0.168
12 0.167 0.002 0.000 0.170
13 0.167 0.002 0.000 0.169
14 0.167 0.002 0.000 0.170
15 0.167 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.166 0.002 0.000 0.168
18 0.165 0.002 0.000 0.167
19 0.166 0.002 0.000 0.168
20 0.165 0.002 0.000 0.167
21 0.149 0.006 0.000 0.155
22 0.137 0.004 0.000 0.142
23 0.149 0.005 0.000 0.154
24 0.109 0.001 0.000 0.109
25 0.171 0.002 0.000 0.173
26 0.170 0.002 0.000 0.172
27 0.168 0.002 0.000 0.170
28 0.165 0.002 0.000 0.167
29 0.169 0.002 0.000 0.172
30 0.170 0.002 0.000 0.173
31 1.271 2.870 0.010 4.152
32 1.255 2.891 0.008 4.154
33 1.262 2.798 0.007 4.067
34 1.004 2.032 0.023 3.060
--------------------------------------------------
tot 14.50 23.59 10.43 48.53
total amount of memory used by VASP MPI-rank0 190848. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4365. kBytes
fftplans : 36847. kBytes
grid : 103321. kBytes
one-center: 528. kBytes
wavefun : 15787. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 52.912
User time (sec): 45.063
System time (sec): 7.849
Elapsed time (sec): 62.066
Maximum memory used (kb): 589100.
Average memory used (kb): N/A
Minor page faults: 214789
Major page faults: 0
Voluntary context switches: 10227