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 2024.02.16 00:22:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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 0.75 0.77 0.32 0.73
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE 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 0.571 0.464 0.479- 3 2.04 4 2.08 48 2.13 5 2.32
2 0.337 0.506 0.456- 46 1.05 12 1.45 11 1.47
3 0.639 0.365 0.416- 15 1.44 16 1.45 1 2.04
4 0.613 0.453 0.610- 14 1.46 13 1.46 1 2.08
5 0.594 0.603 0.414- 10 1.53 9 1.54 6 1.55 1 2.32
6 0.584 0.684 0.478- 18 1.10 17 1.11 5 1.55 7 1.56
7 0.679 0.707 0.515- 20 1.10 19 1.10 8 1.55 6 1.56
8 0.743 0.639 0.471- 21 1.10 22 1.10 9 1.53 7 1.55
9 0.693 0.608 0.387- 23 1.10 24 1.11 8 1.53 5 1.54
10 0.530 0.605 0.336- 27 1.10 26 1.10 25 1.11 5 1.53
11 0.320 0.585 0.512- 30 1.11 28 1.11 29 1.12 2 1.47
12 0.260 0.449 0.462- 33 1.10 32 1.11 31 1.11 2 1.45
13 0.598 0.523 0.676- 35 1.10 36 1.11 34 1.11 4 1.46
14 0.598 0.364 0.648- 37 1.10 39 1.11 38 1.11 4 1.46
15 0.733 0.349 0.432- 42 1.10 41 1.11 40 1.11 3 1.44
16 0.610 0.348 0.326- 43 1.10 44 1.10 45 1.11 3 1.45
17 0.559 0.740 0.438- 6 1.11
18 0.535 0.673 0.531- 6 1.10
19 0.697 0.775 0.496- 7 1.10
20 0.682 0.704 0.588- 7 1.10
21 0.809 0.667 0.457- 8 1.10
22 0.754 0.581 0.516- 8 1.10
23 0.720 0.547 0.357- 9 1.10
24 0.699 0.661 0.335- 9 1.11
25 0.540 0.669 0.298- 10 1.11
26 0.460 0.601 0.357- 10 1.10
27 0.543 0.550 0.289- 10 1.10
28 0.308 0.571 0.584- 11 1.11
29 0.254 0.616 0.494- 11 1.12
30 0.366 0.642 0.509- 11 1.11
31 0.196 0.482 0.444- 12 1.11
32 0.251 0.426 0.532- 12 1.11
33 0.269 0.390 0.418- 12 1.10
34 0.530 0.523 0.703- 13 1.11
35 0.612 0.589 0.648- 13 1.10
36 0.644 0.513 0.733- 13 1.11
37 0.611 0.313 0.597- 14 1.10
38 0.530 0.356 0.674- 14 1.11
39 0.645 0.353 0.704- 14 1.11
40 0.776 0.389 0.387- 15 1.11
41 0.746 0.277 0.420- 15 1.11
42 0.749 0.364 0.502- 15 1.10
43 0.538 0.361 0.319- 16 1.10
44 0.620 0.277 0.309- 16 1.10
45 0.646 0.389 0.276- 16 1.11
46 0.389 0.459 0.464- 2 1.05
47 0.466 0.327 0.485- 48 0.97
48 0.456 0.384 0.456- 47 0.97 1 2.13
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)
0.570783490 0.464353230 0.478997440
0.337269060 0.506273690 0.456308930
0.638961220 0.364666290 0.416431300
0.613443500 0.452500430 0.610227930
0.594139530 0.603150880 0.414299520
0.584336460 0.683772290 0.478266160
0.678817550 0.706744160 0.514582470
0.742998850 0.638753030 0.471213930
0.693394470 0.608233010 0.387308180
0.529816560 0.605468770 0.335578520
0.319533190 0.584843910 0.511944010
0.259812470 0.448535100 0.462060690
0.598383280 0.522512920 0.676126340
0.598411480 0.364194650 0.647986720
0.732531570 0.348762470 0.431765920
0.610019680 0.347803650 0.325505290
0.558561810 0.740373020 0.438438280
0.534875930 0.673106080 0.531223040
0.697121540 0.775287540 0.495538660
0.682196610 0.704289900 0.587815760
0.809111130 0.667395320 0.456919710
0.753749710 0.581320990 0.515922430
0.720332210 0.547039390 0.357249520
0.698718880 0.660694460 0.335216720
0.539697020 0.668533030 0.298343500
0.459693250 0.601106480 0.357046050
0.542696360 0.550210680 0.289005880
0.308244140 0.571108460 0.583672400
0.254370910 0.616020920 0.493577160
0.366410110 0.641780140 0.509339380
0.196351970 0.482380380 0.444448000
0.250552120 0.426060090 0.531986760
0.269065140 0.390126270 0.418414000
0.529543000 0.522642410 0.703220240
0.612138130 0.588838830 0.648078160
0.644191050 0.513070370 0.733383010
0.611180460 0.312699220 0.597169580
0.529541880 0.355832030 0.673600210
0.644654660 0.352614940 0.704321330
0.776451520 0.388732050 0.387115810
0.746461930 0.277089110 0.419939550
0.748889500 0.364420080 0.501835850
0.538193310 0.361061780 0.318964640
0.620244090 0.276772810 0.309059460
0.646267640 0.388841620 0.275694210
0.388507930 0.459309900 0.463750880
0.465808480 0.327227760 0.485202970
0.455983590 0.384068050 0.456036280
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
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
----------------------------------------------------------------------------------------
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= 82
number of dos NEDOS = 301 number of ions NIONS = 48
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 3 12 31 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 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 114.0000 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 = 0.30E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 70.31 474.49
Fermi-wavevector in a.u.,A,eV,Ry = 0.529198 1.000040 3.810324 0.280051
Thomas-Fermi vector in A = 1.551183
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 25
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)
0.57078349 0.46435323 0.47899744
0.33726906 0.50627369 0.45630893
0.63896122 0.36466629 0.41643130
0.61344350 0.45250043 0.61022793
0.59413953 0.60315088 0.41429952
0.58433646 0.68377229 0.47826616
0.67881755 0.70674416 0.51458247
0.74299885 0.63875303 0.47121393
0.69339447 0.60823301 0.38730818
0.52981656 0.60546877 0.33557852
0.31953319 0.58484391 0.51194401
0.25981247 0.44853510 0.46206069
0.59838328 0.52251292 0.67612634
0.59841148 0.36419465 0.64798672
0.73253157 0.34876247 0.43176592
0.61001968 0.34780365 0.32550529
0.55856181 0.74037302 0.43843828
0.53487593 0.67310608 0.53122304
0.69712154 0.77528754 0.49553866
0.68219661 0.70428990 0.58781576
0.80911113 0.66739532 0.45691971
0.75374971 0.58132099 0.51592243
0.72033221 0.54703939 0.35724952
0.69871888 0.66069446 0.33521672
0.53969702 0.66853303 0.29834350
0.45969325 0.60110648 0.35704605
0.54269636 0.55021068 0.28900588
0.30824414 0.57110846 0.58367240
0.25437091 0.61602092 0.49357716
0.36641011 0.64178014 0.50933938
0.19635197 0.48238038 0.44444800
0.25055212 0.42606009 0.53198676
0.26906514 0.39012627 0.41841400
0.52954300 0.52264241 0.70322024
0.61213813 0.58883883 0.64807816
0.64419105 0.51307037 0.73338301
0.61118046 0.31269922 0.59716958
0.52954188 0.35583203 0.67360021
0.64465466 0.35261494 0.70432133
0.77645152 0.38873205 0.38711581
0.74646193 0.27708911 0.41993955
0.74888950 0.36442008 0.50183585
0.53819331 0.36106178 0.31896464
0.62024409 0.27677281 0.30905946
0.64626764 0.38884162 0.27569421
0.38850793 0.45930990 0.46375088
0.46580848 0.32722776 0.48520297
0.45598359 0.38406805 0.45603628
position of ions in cartesian coordinates (Angst):
8.56175235 6.96529845 7.18496160
5.05903590 7.59410535 6.84463395
9.58441830 5.46999435 6.24646950
9.20165250 6.78750645 9.15341895
8.91209295 9.04726320 6.21449280
8.76504690 10.25658435 7.17399240
10.18226325 10.60116240 7.71873705
11.14498275 9.58129545 7.06820895
10.40091705 9.12349515 5.80962270
7.94724840 9.08203155 5.03367780
4.79299785 8.77265865 7.67916015
3.89718705 6.72802650 6.93091035
8.97574920 7.83769380 10.14189510
8.97617220 5.46291975 9.71980080
10.98797355 5.23143705 6.47648880
9.15029520 5.21705475 4.88257935
8.37842715 11.10559530 6.57657420
8.02313895 10.09659120 7.96834560
10.45682310 11.62931310 7.43307990
10.23294915 10.56434850 8.81723640
12.13666695 10.01092980 6.85379565
11.30624565 8.71981485 7.73883645
10.80498315 8.20559085 5.35874280
10.48078320 9.91041690 5.02825080
8.09545530 10.02799545 4.47515250
6.89539875 9.01659720 5.35569075
8.14044540 8.25316020 4.33508820
4.62366210 8.56662690 8.75508600
3.81556365 9.24031380 7.40365740
5.49615165 9.62670210 7.64009070
2.94527955 7.23570570 6.66672000
3.75828180 6.39090135 7.97980140
4.03597710 5.85189405 6.27621000
7.94314500 7.83963615 10.54830360
9.18207195 8.83258245 9.72117240
9.66286575 7.69605555 11.00074515
9.16770690 4.69048830 8.95754370
7.94312820 5.33748045 10.10400315
9.66981990 5.28922410 10.56481995
11.64677280 5.83098075 5.80673715
11.19692895 4.15633665 6.29909325
11.23334250 5.46630120 7.52753775
8.07289965 5.41592670 4.78446960
9.30366135 4.15159215 4.63589190
9.69401460 5.83262430 4.13541315
5.82761895 6.88964850 6.95626320
6.98712720 4.90841640 7.27804455
6.83975385 5.76102075 6.84054420
--------------------------------------------------------------------------------------------------------
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 610520. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6125. kBytes
fftplans : 141100. kBytes
grid : 351539. kBytes
one-center: 746. kBytes
wavefun : 81010. 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 114.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2760
Maximum index for augmentation-charges 6570 (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 : 228
total energy-change (2. order) : 0.6320369E+03 (-0.3383394E+04)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -12795.82746260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99803676
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.02158631
eigenvalues EBANDS = -1006.19946680
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 632.03688394 eV
energy without entropy = 632.01529762 energy(sigma->0) = 632.02968850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6775255E+03 (-0.6436506E+03)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -12795.82746260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99803676
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1683.71502081
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.48866058 eV
energy without entropy = -45.50025639 energy(sigma->0) = -45.49252585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2204181E+03 (-0.2185005E+03)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -12795.82746260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99803676
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.02258682
eigenvalues EBANDS = -1904.14415728
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.90680604 eV
energy without entropy = -265.92939286 energy(sigma->0) = -265.91433498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1842182E+02 (-0.1835252E+02)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -12795.82746260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99803676
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01589419
eigenvalues EBANDS = -1922.55928154
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.32862292 eV
energy without entropy = -284.34451711 energy(sigma->0) = -284.33392098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4211131E+00 (-0.4208969E+00)
number of electron 113.9999995 magnetization
augmentation part 11.3658682 magnetization
Broyden mixing:
rms(total) = 0.27489E+01 rms(broyden)= 0.27468E+01
rms(prec ) = 0.32508E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -12795.82746260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99803676
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01582121
eigenvalues EBANDS = -1922.98032167
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.74973603 eV
energy without entropy = -284.76555724 energy(sigma->0) = -284.75500977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2423169E+02 (-0.4894223E+01)
number of electron 114.0000001 magnetization
augmentation part 10.7643181 magnetization
Broyden mixing:
rms(total) = 0.13676E+01 rms(broyden)= 0.13672E+01
rms(prec ) = 0.15412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
1.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13011.13602764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.63170168
PAW double counting = 5682.32163767 -5731.40838197
entropy T*S EENTRO = 0.02550519
eigenvalues EBANDS = -1695.70741486
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -260.51804323 eV
energy without entropy = -260.54354842 energy(sigma->0) = -260.52654496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3659935E+01 (-0.1189274E+01)
number of electron 114.0000001 magnetization
augmentation part 10.5956137 magnetization
Broyden mixing:
rms(total) = 0.72080E+00 rms(broyden)= 0.72057E+00
rms(prec ) = 0.78939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6389
1.2796 1.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13132.99440375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 393.49934332
PAW double counting = 7575.61424142 -7627.08890226
entropy T*S EENTRO = 0.01160538
eigenvalues EBANDS = -1574.65492881
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.85810800 eV
energy without entropy = -256.86971339 energy(sigma->0) = -256.86197646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9340393E+00 (-0.1652599E+00)
number of electron 114.0000001 magnetization
augmentation part 10.6013317 magnetization
Broyden mixing:
rms(total) = 0.17548E+00 rms(broyden)= 0.17540E+00
rms(prec ) = 0.23129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
2.3044 1.1738 1.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13193.17051002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 396.97577882
PAW double counting = 8954.22705689 -9008.01613147
entropy T*S EENTRO = 0.01177431
eigenvalues EBANDS = -1514.70697396
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.92406872 eV
energy without entropy = -255.93584304 energy(sigma->0) = -255.92799349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1552900E+00 (-0.3286178E-01)
number of electron 114.0000001 magnetization
augmentation part 10.5745107 magnetization
Broyden mixing:
rms(total) = 0.70744E-01 rms(broyden)= 0.70672E-01
rms(prec ) = 0.12132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
2.1856 1.0422 1.0422 1.7091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13225.53520539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.32537001
PAW double counting = 9290.91237896 -9344.80846429
entropy T*S EENTRO = 0.01183606
eigenvalues EBANDS = -1483.42963074
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.76877870 eV
energy without entropy = -255.78061476 energy(sigma->0) = -255.77272405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3651227E-01 (-0.5719227E-02)
number of electron 114.0000001 magnetization
augmentation part 10.5733423 magnetization
Broyden mixing:
rms(total) = 0.37940E-01 rms(broyden)= 0.37922E-01
rms(prec ) = 0.82619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
2.0832 2.0832 1.0429 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13239.50782018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.48867333
PAW double counting = 9276.58506109 -9330.43280616
entropy T*S EENTRO = 0.01167286
eigenvalues EBANDS = -1469.63198407
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.73226643 eV
energy without entropy = -255.74393929 energy(sigma->0) = -255.73615739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2184037E-01 (-0.1676449E-02)
number of electron 114.0000001 magnetization
augmentation part 10.5760431 magnetization
Broyden mixing:
rms(total) = 0.22226E-01 rms(broyden)= 0.22221E-01
rms(prec ) = 0.56031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
2.5658 2.5658 1.1650 1.1650 1.0524 1.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13255.46904553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.74021543
PAW double counting = 9256.37271019 -9310.12878545
entropy T*S EENTRO = 0.01164970
eigenvalues EBANDS = -1453.99210711
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.71042606 eV
energy without entropy = -255.72207576 energy(sigma->0) = -255.71430929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.8926831E-02 (-0.1741815E-02)
number of electron 114.0000001 magnetization
augmentation part 10.5738814 magnetization
Broyden mixing:
rms(total) = 0.14507E-01 rms(broyden)= 0.14501E-01
rms(prec ) = 0.31310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
3.2771 2.4777 1.4204 1.4204 1.0711 1.0318 1.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13274.32820152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.99592580
PAW double counting = 9217.12604676 -9270.71387761
entropy T*S EENTRO = 0.01163868
eigenvalues EBANDS = -1435.54796804
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.70149923 eV
energy without entropy = -255.71313791 energy(sigma->0) = -255.70537879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6018329E-02 (-0.6952877E-03)
number of electron 114.0000001 magnetization
augmentation part 10.5723377 magnetization
Broyden mixing:
rms(total) = 0.94012E-02 rms(broyden)= 0.93957E-02
rms(prec ) = 0.17726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
4.2215 2.5369 2.2371 1.3970 1.0067 1.0067 1.0546 1.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13284.74863188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.11289350
PAW double counting = 9212.21914742 -9265.75470604
entropy T*S EENTRO = 0.01163513
eigenvalues EBANDS = -1425.30279239
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.70751756 eV
energy without entropy = -255.71915268 energy(sigma->0) = -255.71139593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1244390E-01 (-0.2266142E-03)
number of electron 114.0000001 magnetization
augmentation part 10.5733085 magnetization
Broyden mixing:
rms(total) = 0.48931E-02 rms(broyden)= 0.48903E-02
rms(prec ) = 0.93118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9239
5.3763 2.6261 2.3292 1.4280 1.4280 1.0505 1.0505 1.0133 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13289.12032019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.10120617
PAW double counting = 9207.97569927 -9261.49594209
entropy T*S EENTRO = 0.01162832
eigenvalues EBANDS = -1420.94716963
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.71996146 eV
energy without entropy = -255.73158978 energy(sigma->0) = -255.72383757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8777868E-02 (-0.9513189E-04)
number of electron 114.0000001 magnetization
augmentation part 10.5729916 magnetization
Broyden mixing:
rms(total) = 0.30329E-02 rms(broyden)= 0.30312E-02
rms(prec ) = 0.57009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9872
6.2700 2.8821 2.3023 1.7277 1.2868 1.2868 1.0366 1.0366 1.0216 1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13290.85550141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.09733510
PAW double counting = 9210.96528034 -9264.48354943
entropy T*S EENTRO = 0.01162538
eigenvalues EBANDS = -1419.21886601
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.72873933 eV
energy without entropy = -255.74036470 energy(sigma->0) = -255.73261445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5633853E-02 (-0.4775708E-04)
number of electron 114.0000001 magnetization
augmentation part 10.5729350 magnetization
Broyden mixing:
rms(total) = 0.17800E-02 rms(broyden)= 0.17793E-02
rms(prec ) = 0.34258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0284
6.7619 3.1365 2.3186 2.2173 1.3441 1.3441 0.9602 1.0427 1.0427 1.0719
1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13291.09573508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.07899617
PAW double counting = 9212.76391299 -9266.29230575
entropy T*S EENTRO = 0.01162992
eigenvalues EBANDS = -1418.95580813
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.73437318 eV
energy without entropy = -255.74600310 energy(sigma->0) = -255.73824982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3473429E-02 (-0.3264614E-04)
number of electron 114.0000001 magnetization
augmentation part 10.5731124 magnetization
Broyden mixing:
rms(total) = 0.10996E-02 rms(broyden)= 0.10993E-02
rms(prec ) = 0.19736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1025
7.3824 3.8245 2.3842 2.3842 1.6344 1.2314 1.2314 1.0302 1.0302 0.9571
1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13291.20947216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.07151442
PAW double counting = 9214.65724233 -9268.19344888
entropy T*S EENTRO = 0.01163080
eigenvalues EBANDS = -1418.83024982
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.73784661 eV
energy without entropy = -255.74947741 energy(sigma->0) = -255.74172354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1358841E-02 (-0.1014475E-04)
number of electron 114.0000001 magnetization
augmentation part 10.5730089 magnetization
Broyden mixing:
rms(total) = 0.57625E-03 rms(broyden)= 0.57580E-03
rms(prec ) = 0.11206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1437
7.6714 4.4132 2.5440 2.5440 1.6748 1.4038 1.0309 1.0309 1.1741 1.1741
1.0042 1.1322 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13291.32764098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.07083831
PAW double counting = 9213.87622744 -9267.41064639
entropy T*S EENTRO = 0.01162934
eigenvalues EBANDS = -1418.71454986
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.73920545 eV
energy without entropy = -255.75083479 energy(sigma->0) = -255.74308190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6893372E-03 (-0.4348230E-05)
number of electron 114.0000001 magnetization
augmentation part 10.5728927 magnetization
Broyden mixing:
rms(total) = 0.34996E-03 rms(broyden)= 0.34975E-03
rms(prec ) = 0.65369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1769
7.8574 5.0952 2.5983 2.5983 1.9943 1.6457 1.1634 1.1634 1.0361 1.0361
1.1548 1.1548 0.9895 0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13291.34099976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.07054051
PAW double counting = 9213.24081185 -9266.77353716
entropy T*S EENTRO = 0.01162921
eigenvalues EBANDS = -1418.70327613
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.73989479 eV
energy without entropy = -255.75152400 energy(sigma->0) = -255.74377119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2520518E-03 (-0.1264906E-05)
number of electron 114.0000001 magnetization
augmentation part 10.5729168 magnetization
Broyden mixing:
rms(total) = 0.19262E-03 rms(broyden)= 0.19248E-03
rms(prec ) = 0.38557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1863
7.9259 5.6190 2.9940 2.5309 2.2111 1.6204 1.2219 1.2219 1.2155 0.9983
0.9983 1.0380 1.0380 1.0805 1.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13291.35350283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.07057736
PAW double counting = 9213.32383576 -9266.85646271
entropy T*S EENTRO = 0.01162944
eigenvalues EBANDS = -1418.69116056
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.74014684 eV
energy without entropy = -255.75177628 energy(sigma->0) = -255.74402332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1093023E-03 (-0.5522352E-06)
number of electron 114.0000001 magnetization
augmentation part 10.5729197 magnetization
Broyden mixing:
rms(total) = 0.12286E-03 rms(broyden)= 0.12281E-03
rms(prec ) = 0.23584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2001
8.0792 5.8741 3.2713 2.5143 2.1347 2.1347 1.4540 1.1741 1.1741 1.0382
1.0382 1.1267 1.1267 1.1036 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13291.37053793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.07052207
PAW double counting = 9213.18371315 -9266.71600707
entropy T*S EENTRO = 0.01162961
eigenvalues EBANDS = -1418.67451268
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.74025614 eV
energy without entropy = -255.75188575 energy(sigma->0) = -255.74413268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4443932E-04 (-0.3853301E-06)
number of electron 114.0000001 magnetization
augmentation part 10.5729084 magnetization
Broyden mixing:
rms(total) = 0.94212E-04 rms(broyden)= 0.94156E-04
rms(prec ) = 0.15439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2407
8.1933 6.3636 3.9111 2.7169 2.3260 2.1229 1.5613 1.2638 1.2638 1.1310
1.1310 0.9826 0.9826 1.0208 1.0208 1.0500 1.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13291.39117099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.07056974
PAW double counting = 9213.23362820 -9266.76637430
entropy T*S EENTRO = 0.01162940
eigenvalues EBANDS = -1418.65351933
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.74030058 eV
energy without entropy = -255.75192998 energy(sigma->0) = -255.74417705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1545902E-04 (-0.1916062E-06)
number of electron 114.0000001 magnetization
augmentation part 10.5729119 magnetization
Broyden mixing:
rms(total) = 0.49340E-04 rms(broyden)= 0.49275E-04
rms(prec ) = 0.89982E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2340
8.2440 6.5680 4.1589 2.6875 2.4354 1.9108 1.8094 1.2907 1.2907 1.3117
1.3117 1.1104 1.1104 1.0315 1.0315 0.9551 0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13291.40140231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.07052424
PAW double counting = 9213.26094175 -9266.79382396
entropy T*S EENTRO = 0.01162922
eigenvalues EBANDS = -1418.64312168
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.74031604 eV
energy without entropy = -255.75194526 energy(sigma->0) = -255.74419245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8835216E-05 (-0.9519711E-07)
number of electron 114.0000001 magnetization
augmentation part 10.5729119 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8821.05501726
-Hartree energ DENC = -13291.40413101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.07047346
PAW double counting = 9213.27818600 -9266.81096634
entropy T*S EENTRO = 0.01162921
eigenvalues EBANDS = -1418.64045291
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.74032487 eV
energy without entropy = -255.75195409 energy(sigma->0) = -255.74420128
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.6604 2 -71.3794 3 -72.0786 4 -72.5594 5 -58.8930
6 -58.2324 7 -58.1070 8 -58.0895 9 -58.2710 10 -57.9514
11 -57.9567 12 -57.6474 13 -58.5791 14 -58.5232 15 -58.2783
16 -58.1760 17 -41.3076 18 -41.4135 19 -41.2102 20 -41.2600
21 -41.2410 22 -41.1741 23 -41.4351 24 -41.3860 25 -41.2309
26 -41.0305 27 -41.2682 28 -40.4984 29 -40.5938 30 -40.8385
31 -40.4433 32 -40.2686 33 -40.5219 34 -41.1425 35 -41.4946
36 -41.2604 37 -41.3848 38 -41.1353 39 -41.2568 40 -40.8538
41 -40.9414 42 -41.1170 43 -40.9923 44 -40.9205 45 -40.8537
46 -41.2720 47 -43.5966 48 -79.1991
E-fermi : -3.3957 XC(G=0): -1.4735 alpha+bet : -0.8165
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3417 2.00000
2 -25.2768 2.00000
3 -25.1176 2.00000
4 -25.0663 2.00000
5 -25.0187 2.00000
6 -23.0257 2.00000
7 -21.5101 2.00000
8 -21.1565 2.00000
9 -20.9277 2.00000
10 -20.5470 2.00000
11 -18.0940 2.00000
12 -17.2283 2.00000
13 -16.8713 2.00000
14 -16.6201 2.00000
15 -16.0176 2.00000
16 -15.7173 2.00000
17 -14.5439 2.00000
18 -14.2792 2.00000
19 -14.0229 2.00000
20 -13.6176 2.00000
21 -12.9093 2.00000
22 -12.1489 2.00000
23 -11.5005 2.00000
24 -11.3041 2.00000
25 -11.0390 2.00000
26 -10.7599 2.00000
27 -10.4821 2.00000
28 -10.3086 2.00000
29 -10.1855 2.00000
30 -10.0519 2.00000
31 -10.0069 2.00000
32 -9.9139 2.00000
33 -9.7924 2.00000
34 -9.5836 2.00000
35 -9.4817 2.00000
36 -9.3557 2.00000
37 -8.8955 2.00000
38 -8.8140 2.00000
39 -8.6468 2.00000
40 -8.5197 2.00000
41 -8.3515 2.00000
42 -8.1155 2.00000
43 -7.9305 2.00000
44 -7.9043 2.00000
45 -7.8695 2.00000
46 -7.7784 2.00000
47 -7.6662 2.00000
48 -7.4919 2.00000
49 -7.3941 2.00000
50 -7.2777 2.00000
51 -7.0221 2.00000
52 -6.6332 2.00000
53 -6.0686 2.00000
54 -5.9323 2.00000
55 -4.5887 2.00000
56 -4.0312 2.00007
57 -3.5641 1.99993
58 -1.8004 -0.00000
59 -0.3334 -0.00000
60 -0.0174 -0.00000
61 0.1378 -0.00000
62 0.2011 -0.00000
63 0.3376 -0.00000
64 0.3783 -0.00000
65 0.6209 -0.00000
66 0.6297 -0.00000
67 0.6961 -0.00000
68 0.8386 -0.00000
69 0.8602 -0.00000
70 0.9301 -0.00000
71 1.0438 -0.00000
72 1.1121 -0.00000
73 1.1328 -0.00000
74 1.1952 -0.00000
75 1.2673 -0.00000
76 1.3256 -0.00000
77 1.4001 -0.00000
78 1.4225 -0.00000
79 1.4754 -0.00000
80 1.5351 -0.00000
81 1.5984 -0.00000
82 1.7910 -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
-24.796 -0.018 -0.004 0.015 0.006 7.437 0.009 0.002
-0.018 -24.745 0.003 -0.003 -0.003 0.009 7.413 -0.002
-0.004 0.003 -24.773 -0.005 0.058 0.002 -0.002 7.427
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 16.54295 16.54295 16.54295
Ewald 3943.98384 3334.81708 1542.24579 132.03969 323.00126 96.44469
Hartree 5440.94767 4708.52747 3141.93674 133.83552 199.81001 37.66636
E(xc) -441.43285 -440.71815 -441.55094 -0.23625 0.34778 0.11536
Local -10606.02768 -9234.41670 -5909.25492 -273.32032 -523.40372 -128.46215
n-local -136.74148 -129.92599 -132.72920 -0.17160 4.61213 1.42884
augment 192.05695 189.60688 191.36960 0.49436 0.33141 -0.10443
Kinetic 1587.34609 1547.18119 1586.30065 4.58825 -5.79801 -7.27293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3245176 -8.3852776 -5.1393218 -2.7703515 -1.0991464 -0.1842608
in kB -1.5782124 -3.9806524 -2.4397348 -1.3151391 -0.5217859 -0.0874721
external PRESSURE = -2.6661998 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
-----------------------------------------------------------------------------------------------
0.615E+02 -.187E+02 -.375E+02 -.578E+02 0.218E+02 0.360E+02 -.369E+01 -.306E+01 0.151E+01 0.282E-03 0.240E-03 0.215E-03
0.136E+03 -.521E+02 0.999E+02 -.130E+03 0.587E+02 -.120E+03 -.827E+01 -.544E+01 0.200E+02 0.867E-04 0.962E-04 -.561E-04
-.113E+03 0.255E+03 0.861E+02 0.102E+03 -.261E+03 -.733E+02 0.110E+02 0.619E+01 -.128E+02 0.332E-04 0.540E-04 0.572E-04
-.134E+03 0.351E+02 -.236E+03 0.150E+03 -.326E+02 0.224E+03 -.156E+02 -.247E+01 0.114E+02 0.245E-04 -.119E-04 0.123E-03
0.206E+02 -.106E+03 0.918E+02 -.206E+02 0.106E+03 -.918E+02 -.586E-01 -.320E+00 0.741E-01 -.963E-05 -.114E-04 0.751E-05
0.896E+02 -.239E+03 -.536E+02 -.895E+02 0.239E+03 0.538E+02 -.123E+00 -.750E-01 -.244E+00 -.161E-05 0.186E-04 0.481E-04
-.987E+02 -.233E+03 -.118E+03 0.989E+02 0.233E+03 0.119E+03 -.278E+00 -.196E-01 -.161E+00 -.517E-04 -.446E-04 0.775E-04
-.258E+03 -.891E+02 -.307E+02 0.258E+03 0.893E+02 0.308E+02 -.520E+00 -.197E+00 -.133E+00 -.279E-04 -.581E-04 0.381E-04
-.185E+03 -.700E+02 0.193E+03 0.185E+03 0.696E+02 -.193E+03 -.392E+00 0.319E+00 -.161E+00 0.319E-04 -.377E-04 -.293E-04
0.111E+03 -.113E+03 0.239E+03 -.112E+03 0.113E+03 -.239E+03 0.103E+01 -.219E+00 0.128E+00 -.539E-05 0.299E-04 -.374E-04
0.133E+03 -.169E+03 -.895E+02 -.133E+03 0.170E+03 0.908E+02 0.947E-01 -.115E+01 -.111E+01 0.109E-03 -.123E-03 -.165E-03
0.227E+03 0.107E+03 0.195E+02 -.229E+03 -.109E+03 -.196E+02 0.162E+01 0.138E+01 0.139E+00 0.211E-03 0.951E-04 -.838E-04
-.665E+01 -.117E+03 -.269E+03 0.597E+01 0.119E+03 0.272E+03 0.658E+00 -.203E+01 -.236E+01 0.110E-03 -.123E-03 -.105E-03
-.128E+02 0.224E+03 -.217E+03 0.122E+02 -.227E+03 0.218E+03 0.517E+00 0.283E+01 -.147E+01 0.592E-04 0.153E-03 -.433E-04
-.269E+03 0.151E+03 0.163E+02 0.272E+03 -.152E+03 -.160E+02 -.314E+01 0.570E+00 -.294E+00 -.743E-04 0.848E-04 0.146E-04
-.205E-01 0.160E+03 0.273E+03 -.106E+01 -.161E+03 -.276E+03 0.116E+01 0.621E+00 0.301E+01 0.310E-04 0.329E-04 0.181E-04
0.344E+02 -.951E+02 0.296E+02 -.363E+02 0.991E+02 -.324E+02 0.191E+01 -.413E+01 0.285E+01 -.555E-05 -.498E-05 0.708E-05
0.553E+02 -.448E+02 -.595E+02 -.591E+02 0.440E+02 0.635E+02 0.377E+01 0.750E+00 -.398E+01 0.175E-04 0.806E-05 0.526E-05
-.320E+02 -.959E+02 0.192E+01 0.334E+02 0.101E+03 -.330E+01 -.138E+01 -.513E+01 0.137E+01 -.195E-04 -.142E-04 0.209E-04
-.231E+02 -.416E+02 -.844E+02 0.234E+02 0.415E+02 0.898E+02 -.289E+00 0.127E+00 -.548E+01 -.550E-05 -.582E-05 0.288E-04
-.930E+02 -.410E+02 0.105E+02 0.979E+02 0.430E+02 -.116E+02 -.496E+01 -.211E+01 0.103E+01 -.259E-04 -.155E-04 0.378E-05
-.674E+02 0.245E+02 -.481E+02 0.683E+02 -.287E+02 0.514E+02 -.878E+00 0.424E+01 -.333E+01 -.201E-04 -.443E-05 0.122E-04
-.651E+02 0.293E+02 0.642E+02 0.671E+02 -.339E+02 -.665E+02 -.207E+01 0.458E+01 0.231E+01 -.531E-05 -.172E-05 -.217E-05
-.371E+02 -.633E+02 0.812E+02 0.374E+02 0.669E+02 -.849E+02 -.437E+00 -.369E+01 0.375E+01 -.802E-06 -.935E-05 -.159E-04
0.107E+02 -.733E+02 0.736E+02 -.101E+02 0.778E+02 -.762E+02 -.657E+00 -.451E+01 0.272E+01 -.668E-05 0.122E-04 -.176E-04
0.765E+02 -.281E+02 0.321E+02 -.818E+02 0.278E+02 -.306E+02 0.536E+01 0.372E+00 -.157E+01 -.511E-05 0.863E-05 -.558E-05
0.728E+01 0.217E+02 0.937E+02 -.644E+01 -.257E+02 -.972E+02 -.900E+00 0.408E+01 0.353E+01 0.543E-05 0.701E-05 -.693E-05
0.370E+02 -.137E+02 -.804E+02 -.377E+02 0.124E+02 0.858E+02 0.876E+00 0.918E+00 -.510E+01 0.262E-04 0.106E-04 -.120E-04
0.743E+02 -.536E+02 0.492E+01 -.786E+02 0.555E+02 -.645E+01 0.456E+01 -.226E+01 0.119E+01 0.369E-04 -.190E-06 -.153E-04
0.219E+01 -.764E+02 -.121E+02 0.143E+01 0.801E+02 0.117E+02 -.326E+01 -.426E+01 0.123E+00 0.695E-05 -.687E-06 -.997E-05
0.814E+02 -.140E+02 0.205E+02 -.858E+02 0.164E+02 -.219E+02 0.460E+01 -.238E+01 0.124E+01 0.336E-04 0.396E-05 -.223E-04
0.473E+02 0.378E+02 -.631E+02 -.481E+02 -.397E+02 0.682E+02 0.633E+00 0.156E+01 -.497E+01 0.327E-04 -.131E-04 -.571E-05
0.354E+02 0.662E+02 0.445E+02 -.348E+02 -.705E+02 -.477E+02 -.702E+00 0.437E+01 0.330E+01 0.164E-04 -.502E-05 -.154E-04
0.615E+02 -.174E+02 -.729E+02 -.665E+02 0.174E+02 0.750E+02 0.498E+01 -.294E-01 -.198E+01 0.303E-04 -.193E-05 -.654E-05
-.144E+02 -.721E+02 -.400E+02 0.155E+02 0.771E+02 0.379E+02 -.106E+01 -.505E+01 0.204E+01 0.162E-04 -.114E-04 0.726E-05
-.449E+02 -.768E+01 -.903E+02 0.482E+02 0.701E+01 0.944E+02 -.334E+01 0.641E+00 -.418E+01 0.446E-05 0.193E-05 -.184E-04
-.171E+02 0.921E+02 -.715E+01 0.181E+02 -.961E+02 0.341E+01 -.100E+01 0.394E+01 0.381E+01 -.677E-06 0.168E-04 0.146E-04
0.612E+02 0.446E+02 -.640E+02 -.662E+02 -.453E+02 0.659E+02 0.498E+01 0.615E+00 -.186E+01 0.176E-04 -.296E-05 -.526E-05
-.457E+02 0.429E+02 -.809E+02 0.491E+02 -.438E+02 0.850E+02 -.339E+01 0.892E+00 -.412E+01 -.272E-05 0.116E-04 -.153E-04
-.834E+02 -.570E+01 0.467E+02 0.866E+02 0.838E+01 -.497E+02 -.310E+01 -.281E+01 0.315E+01 -.284E-04 0.128E-04 -.968E-06
-.497E+02 0.879E+02 0.129E+02 0.509E+02 -.930E+02 -.137E+02 -.980E+00 0.520E+01 0.831E+00 -.224E-04 0.302E-04 0.566E-05
-.697E+02 0.222E+02 -.567E+02 0.711E+02 -.211E+02 0.618E+02 -.125E+01 -.115E+01 -.525E+01 -.302E-04 0.143E-04 0.865E-05
0.606E+02 0.282E+02 0.672E+02 -.661E+02 -.273E+02 -.677E+02 0.555E+01 -.918E+00 0.499E+00 0.145E-04 -.167E-05 -.105E-04
-.867E+01 0.890E+02 0.525E+02 0.945E+01 -.943E+02 -.539E+02 -.694E+00 0.524E+01 0.120E+01 -.868E-05 0.152E-04 0.539E-05
-.359E+02 -.664E+01 0.917E+02 0.385E+02 0.949E+01 -.954E+02 -.257E+01 -.292E+01 0.358E+01 0.427E-05 0.904E-05 0.818E-05
0.129E+02 0.292E+02 -.163E+01 -.843E+01 -.326E+02 0.261E+01 -.444E+01 0.445E+01 -.313E+00 -.105E-03 0.133E-03 -.872E-05
0.267E+02 0.130E+03 -.411E+02 -.255E+02 -.138E+03 0.448E+02 -.110E+01 0.731E+01 -.361E+01 0.464E-04 -.216E-03 0.119E-03
0.300E+03 0.292E+03 0.753E+02 -.317E+03 -.271E+03 -.972E+02 0.179E+02 -.198E+02 0.220E+02 0.603E-04 0.483E-04 -.359E-05
-----------------------------------------------------------------------------------------------
-.652E+00 0.149E+02 -.323E+02 0.114E-12 -.625E-12 0.199E-12 0.667E+00 -.149E+02 0.323E+02 0.885E-03 0.431E-03 0.128E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.56175 6.96530 7.18496 0.035252 0.022003 -0.015612
5.05904 7.59411 6.84463 -1.410950 1.127697 -0.480606
9.58442 5.46999 6.24647 -0.042828 0.015038 0.012993
9.20165 6.78751 9.15342 -0.052483 0.012707 -0.077143
8.91209 9.04726 6.21449 -0.054427 -0.029042 0.042685
8.76505 10.25658 7.17399 -0.029566 -0.049943 0.017291
10.18226 10.60116 7.71874 -0.047968 -0.041141 -0.008809
11.14498 9.58130 7.06821 -0.051133 -0.028000 0.005080
10.40092 9.12350 5.80962 -0.053155 -0.065168 0.019626
7.94725 9.08203 5.03368 0.014896 -0.023750 0.019533
4.79300 8.77266 7.67916 -0.157506 0.079432 0.150612
3.89719 6.72803 6.93091 -0.377310 -0.055914 0.043188
8.97575 7.83769 10.14190 -0.021712 -0.053867 -0.074160
8.97617 5.46292 9.71980 -0.014553 0.028130 -0.016310
10.98797 5.23144 6.47649 0.033119 -0.013963 -0.010804
9.15030 5.21705 4.88258 0.081427 -0.053233 0.054321
8.37843 11.10560 6.57657 0.013094 -0.090266 0.013819
8.02314 10.09659 7.96835 0.005408 0.002746 0.030665
10.45682 11.62931 7.43308 -0.021409 -0.060395 -0.007303
10.23295 10.56435 8.81724 -0.011453 -0.000157 -0.019640
12.13667 10.01093 6.85380 -0.079182 -0.046278 -0.016467
11.30625 8.71981 7.73884 -0.005687 0.018908 0.008994
10.80498 8.20559 5.35874 -0.019705 -0.071971 0.018632
10.48078 9.91042 5.02825 -0.069432 -0.061388 0.057627
8.09546 10.02800 4.47515 -0.056894 -0.054751 0.041799
6.89540 9.01660 5.35569 0.019493 0.014246 -0.093457
8.14045 8.25316 4.33509 -0.059364 0.017397 -0.038490
4.62366 8.56663 8.75509 0.234594 -0.309651 0.321654
3.81556 9.24031 7.40366 0.309714 -0.335404 -0.342401
5.49615 9.62670 7.64009 0.352600 -0.478139 -0.294239
2.94528 7.23571 6.66672 0.274373 0.004436 -0.189482
3.75828 6.39090 7.97980 -0.184736 -0.336668 0.090415
4.03598 5.85189 6.27621 -0.081942 0.043265 0.111897
7.94314 7.83964 10.54830 0.003094 0.022841 0.040221
9.18207 8.83258 9.72117 -0.021254 -0.045937 -0.022043
9.66287 7.69606 11.00075 -0.032178 -0.022029 -0.078518
9.16771 4.69049 8.95754 -0.020252 -0.022291 0.065174
7.94313 5.33748 10.10400 0.001080 -0.103587 0.064142
9.66982 5.28922 10.56482 -0.009523 0.001220 -0.019323
11.64677 5.83098 5.80674 0.105733 -0.124002 0.085271
11.19693 4.15634 6.29909 0.197112 0.084980 0.008656
11.23334 5.46630 7.52754 0.111346 -0.042985 -0.158103
8.07290 5.41593 4.78447 0.033072 -0.012517 -0.004552
9.30366 4.15159 4.63589 0.091092 -0.063234 -0.141980
9.69401 5.83262 4.13541 0.057699 -0.074965 -0.114378
5.82762 6.88965 6.95626 0.023414 1.030774 0.668405
6.98713 4.90842 7.27804 0.154024 -0.206865 0.105426
6.83975 5.76102 6.84054 0.834966 0.451682 0.125695
-----------------------------------------------------------------------------------
total drift: 0.016119 -0.001641 0.007068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -255.7403248748 eV
energy without entropy= -255.7519540886 energy(sigma->0) = -255.74420128
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.2 %
volume of typ 3: 0.7 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.947 0.963 10.034 11.944
2 0.960 2.197 0.025 3.182
3 0.962 2.158 0.022 3.142
4 0.967 2.125 0.021 3.113
5 0.671 1.368 0.028 2.067
6 0.671 1.470 0.028 2.169
7 0.668 1.475 0.028 2.171
8 0.669 1.481 0.029 2.180
9 0.673 1.476 0.030 2.179
10 0.674 1.498 0.026 2.198
11 0.665 1.462 0.034 2.161
12 0.671 1.475 0.035 2.182
13 0.669 1.473 0.035 2.177
14 0.670 1.476 0.035 2.181
15 0.670 1.475 0.036 2.181
16 0.670 1.479 0.036 2.185
17 0.165 0.002 0.000 0.167
18 0.166 0.002 0.000 0.168
19 0.166 0.002 0.000 0.168
20 0.166 0.002 0.000 0.169
21 0.165 0.002 0.000 0.167
22 0.166 0.002 0.000 0.168
23 0.165 0.002 0.000 0.168
24 0.163 0.002 0.000 0.166
25 0.163 0.002 0.000 0.165
26 0.163 0.002 0.000 0.165
27 0.165 0.002 0.000 0.167
28 0.166 0.002 0.000 0.168
29 0.163 0.002 0.000 0.165
30 0.165 0.002 0.000 0.167
31 0.165 0.002 0.000 0.167
32 0.166 0.002 0.000 0.169
33 0.166 0.002 0.000 0.168
34 0.165 0.002 0.000 0.167
35 0.166 0.002 0.000 0.169
36 0.165 0.002 0.000 0.167
37 0.165 0.002 0.000 0.167
38 0.165 0.002 0.000 0.167
39 0.165 0.002 0.000 0.167
40 0.165 0.002 0.000 0.167
41 0.165 0.002 0.000 0.167
42 0.165 0.002 0.000 0.167
43 0.165 0.002 0.000 0.167
44 0.166 0.002 0.000 0.168
45 0.166 0.002 0.000 0.168
46 0.149 0.005 0.000 0.154
47 0.157 0.006 0.000 0.163
48 1.260 2.876 0.009 4.145
--------------------------------------------------
tot 18.23 28.00 10.50 56.72
total amount of memory used by VASP MPI-rank0 610520. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6125. kBytes
fftplans : 141100. kBytes
grid : 351539. kBytes
one-center: 746. kBytes
wavefun : 81010. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 102.434
User time (sec): 101.410
System time (sec): 1.024
Elapsed time (sec): 102.601
Maximum memory used (kb): 1505864.
Average memory used (kb): N/A
Minor page faults: 214285
Major page faults: 0
Voluntary context switches: 1589