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 2024.02.22 22:47:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 102
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.001 -0.001 8*0 -0.019 -0.028 -0.001 8*0 -0.001 2*0 -0.001 16*0
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 0.75 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.486 0.627 0.430- 13 1.96 11 1.99 41 2.10 2 2.20
2 0.359 0.690 0.467- 40 1.10 9 1.51 10 1.52 1 2.20
3 0.491 0.721 0.257- 14 1.08 15 1.10 16 1.11 13 1.41
4 0.543 0.567 0.247- 19 1.08 17 1.11 18 1.13 13 1.55
5 0.571 0.634 0.720- 21 1.09 20 1.10 22 1.10 12 1.42
6 0.499 0.487 0.725- 23 1.11 24 1.12 25 1.14 12 1.44
7 0.575 0.450 0.472- 26 1.09 28 1.12 27 1.13 11 1.45
8 0.417 0.434 0.440- 31 1.10 29 1.10 30 1.13 11 1.55
9 0.333 0.667 0.561- 33 1.10 34 1.10 32 1.10 2 1.51
10 0.282 0.674 0.402- 36 1.10 35 1.10 37 1.11 2 1.52
11 0.492 0.500 0.467- 7 1.45 8 1.55 1 1.99
12 0.579 0.539 0.719- 39 1.02 5 1.42 6 1.44
13 0.488 0.637 0.300- 3 1.41 4 1.55 1 1.96
14 0.454 0.766 0.299- 3 1.08
15 0.457 0.712 0.193- 3 1.10
16 0.558 0.749 0.245- 3 1.11
17 0.608 0.597 0.227- 4 1.11
18 0.514 0.541 0.182- 4 1.13
19 0.558 0.507 0.284- 4 1.08
20 0.560 0.656 0.651- 5 1.10
21 0.637 0.656 0.743- 5 1.09
22 0.519 0.660 0.765- 5 1.10
23 0.519 0.418 0.743- 6 1.11
24 0.471 0.482 0.656- 6 1.12
25 0.444 0.512 0.771- 6 1.14
26 0.631 0.496 0.463- 7 1.09
27 0.585 0.397 0.419- 7 1.13
28 0.586 0.416 0.537- 7 1.12
29 0.423 0.375 0.483- 8 1.10
30 0.417 0.406 0.370- 8 1.13
31 0.348 0.457 0.448- 8 1.10
32 0.273 0.705 0.580- 9 1.10
33 0.387 0.682 0.608- 9 1.10
34 0.317 0.595 0.568- 9 1.10
35 0.261 0.603 0.404- 10 1.10
36 0.300 0.690 0.334- 10 1.10
37 0.224 0.716 0.421- 10 1.11
38 0.618 0.678 0.510- 41 0.95
39 0.635 0.519 0.751- 12 1.02
40 0.376 0.761 0.463- 2 1.10
41 0.614 0.681 0.446- 38 0.95 1 2.10
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 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)
0.485967860 0.626965480 0.430316820
0.358582530 0.690336610 0.466838910
0.490724330 0.720617630 0.257190740
0.543240820 0.567165050 0.246912390
0.571396530 0.633706660 0.720309780
0.498773540 0.486671710 0.724592680
0.575165260 0.450349490 0.471500640
0.417079630 0.433957900 0.440090900
0.332690310 0.666681330 0.561494630
0.281816480 0.673660010 0.402314060
0.492040110 0.499728270 0.466781230
0.578978870 0.539167970 0.719195740
0.488490780 0.636753850 0.299742080
0.453587890 0.766341770 0.299131170
0.456792660 0.712361930 0.192725450
0.558130360 0.748722460 0.244915710
0.608249380 0.596503650 0.227130000
0.514336810 0.541366710 0.182416910
0.558315580 0.507254470 0.283688210
0.560271690 0.656134090 0.651250320
0.636553470 0.655735650 0.743257570
0.519222340 0.659988430 0.765101450
0.519242960 0.418043150 0.742781140
0.470646590 0.482383430 0.655606750
0.444231960 0.512060180 0.770731180
0.631159860 0.496442130 0.463423180
0.584746280 0.397070330 0.419378940
0.585763090 0.415516070 0.536560160
0.423252380 0.375146270 0.483213100
0.416924420 0.405975840 0.370224180
0.348042590 0.456583370 0.447542680
0.273220660 0.705458830 0.580320550
0.387073160 0.682027640 0.607860110
0.317468390 0.595144880 0.567797640
0.260553640 0.603484310 0.404420290
0.300089170 0.690271730 0.333511070
0.223764280 0.715623530 0.420804050
0.618254990 0.677921620 0.509605260
0.635018750 0.519107230 0.751482880
0.376163080 0.761173430 0.463381710
0.614223000 0.680658550 0.446421910
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
----------------------------------------------------------------------------------------
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= 72
number of dos NEDOS = 301 number of ions NIONS = 41
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 9 3 27 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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 102; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 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 14.00 1.00 16.00
Ionic Valenz
ZVAL = 14.00 4.00 5.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.75 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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 = 0.35E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 82.32 555.50
Fermi-wavevector in a.u.,A,eV,Ry = 0.503183 0.950877 3.444896 0.253193
Thomas-Fermi vector in A = 1.512574
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 23
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)
0.48596786 0.62696548 0.43031682
0.35858253 0.69033661 0.46683891
0.49072433 0.72061763 0.25719074
0.54324082 0.56716505 0.24691239
0.57139653 0.63370666 0.72030978
0.49877354 0.48667171 0.72459268
0.57516526 0.45034949 0.47150064
0.41707963 0.43395790 0.44009090
0.33269031 0.66668133 0.56149463
0.28181648 0.67366001 0.40231406
0.49204011 0.49972827 0.46678123
0.57897887 0.53916797 0.71919574
0.48849078 0.63675385 0.29974208
0.45358789 0.76634177 0.29913117
0.45679266 0.71236193 0.19272545
0.55813036 0.74872246 0.24491571
0.60824938 0.59650365 0.22713000
0.51433681 0.54136671 0.18241691
0.55831558 0.50725447 0.28368821
0.56027169 0.65613409 0.65125032
0.63655347 0.65573565 0.74325757
0.51922234 0.65998843 0.76510145
0.51924296 0.41804315 0.74278114
0.47064659 0.48238343 0.65560675
0.44423196 0.51206018 0.77073118
0.63115986 0.49644213 0.46342318
0.58474628 0.39707033 0.41937894
0.58576309 0.41551607 0.53656016
0.42325238 0.37514627 0.48321310
0.41692442 0.40597584 0.37022418
0.34804259 0.45658337 0.44754268
0.27322066 0.70545883 0.58032055
0.38707316 0.68202764 0.60786011
0.31746839 0.59514488 0.56779764
0.26055364 0.60348431 0.40442029
0.30008917 0.69027173 0.33351107
0.22376428 0.71562353 0.42080405
0.61825499 0.67792162 0.50960526
0.63501875 0.51910723 0.75148288
0.37616308 0.76117343 0.46338171
0.61422300 0.68065855 0.44642191
position of ions in cartesian coordinates (Angst):
7.28951790 9.40448220 6.45475230
5.37873795 10.35504915 7.00258365
7.36086495 10.80926445 3.85786110
8.14861230 8.50747575 3.70368585
8.57094795 9.50559990 10.80464670
7.48160310 7.30007565 10.86889020
8.62747890 6.75524235 7.07250960
6.25619445 6.50936850 6.60136350
4.99035465 10.00021995 8.42241945
4.22724720 10.10490015 6.03471090
7.38060165 7.49592405 7.00171845
8.68468305 8.08751955 10.78793610
7.32736170 9.55130775 4.49613120
6.80381835 11.49512655 4.48696755
6.85188990 10.68542895 2.89088175
8.37195540 11.23083690 3.67373565
9.12374070 8.94755475 3.40695000
7.71505215 8.12050065 2.73625365
8.37473370 7.60881705 4.25532315
8.40407535 9.84201135 9.76875480
9.54830205 9.83603475 11.14886355
7.78833510 9.89982645 11.47652175
7.78864440 6.27064725 11.14171710
7.05969885 7.23575145 9.83410125
6.66347940 7.68090270 11.56096770
9.46739790 7.44663195 6.95134770
8.77119420 5.95605495 6.29068410
8.78644635 6.23274105 8.04840240
6.34878570 5.62719405 7.24819650
6.25386630 6.08963760 5.55336270
5.22063885 6.84875055 6.71314020
4.09830990 10.58188245 8.70480825
5.80609740 10.23041460 9.11790165
4.76202585 8.92717320 8.51696460
3.90830460 9.05226465 6.06630435
4.50133755 10.35407595 5.00266605
3.35646420 10.73435295 6.31206075
9.27382485 10.16882430 7.64407890
9.52528125 7.78660845 11.27224320
5.64244620 11.41760145 6.95072565
9.21334500 10.20987825 6.69632865
--------------------------------------------------------------------------------------------------------
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 319281. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5303. kBytes
fftplans : 48860. kBytes
grid : 186455. kBytes
one-center: 1275. kBytes
wavefun : 47388. 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 98.0000000 magnetization -0.0500000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2786
Maximum index for augmentation-charges 2173 (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 : 378
total energy-change (2. order) : 0.6328860E+03 (-0.2741798E+04)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10474.46776173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35367321
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.00317497
eigenvalues EBANDS = -803.72277551
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 632.88603260 eV
energy without entropy = 632.88285763 energy(sigma->0) = 632.88497428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6364906E+03 (-0.6098899E+03)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10474.46776173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35367321
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.00579817
eigenvalues EBANDS = -1440.21595712
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.60452580 eV
energy without entropy = -3.61032397 energy(sigma->0) = -3.60645853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.2162579E+03 (-0.2148993E+03)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10474.46776173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35367321
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01306710
eigenvalues EBANDS = -1656.48112860
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.86242835 eV
energy without entropy = -219.87549545 energy(sigma->0) = -219.86678405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.1865865E+02 (-0.1856615E+02)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10474.46776173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35367321
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.02717820
eigenvalues EBANDS = -1675.15388674
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.52107539 eV
energy without entropy = -238.54825359 energy(sigma->0) = -238.53013479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5370198E+00 (-0.5366161E+00)
number of electron 97.9999972 magnetization -0.0425416
augmentation part 10.9640709 magnetization -0.0286646
Broyden mixing:
rms(total) = 0.26009E+01 rms(broyden)= 0.25985E+01
rms(prec ) = 0.30708E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10474.46776173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35367321
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.02745016
eigenvalues EBANDS = -1675.69117846
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.05809516 eV
energy without entropy = -239.08554531 energy(sigma->0) = -239.06724521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) : 0.2162711E+02 (-0.4611060E+01)
number of electron 97.9999973 magnetization -0.0305684
augmentation part 10.3777963 magnetization -0.0269377
Broyden mixing:
rms(total) = 0.12884E+01 rms(broyden)= 0.12880E+01
rms(prec ) = 0.14451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10662.15497663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.79783646
PAW double counting = 5146.56310462 -5194.37275867
entropy T*S EENTRO = 0.02380242
eigenvalues EBANDS = -1476.97472562
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.43098467 eV
energy without entropy = -217.45478709 energy(sigma->0) = -217.43891881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.2953243E+01 (-0.1063465E+01)
number of electron 97.9999973 magnetization -0.0171361
augmentation part 10.2501233 magnetization -0.0197920
Broyden mixing:
rms(total) = 0.69386E+00 rms(broyden)= 0.69364E+00
rms(prec ) = 0.76029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
1.2079 1.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10760.62300622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38556710
PAW double counting = 6752.90506086 -6803.28965578
entropy T*S EENTRO = 0.02544658
eigenvalues EBANDS = -1378.56788663
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.47774134 eV
energy without entropy = -214.50318792 energy(sigma->0) = -214.48622354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.8157348E+00 (-0.1541051E+00)
number of electron 97.9999974 magnetization -0.0057765
augmentation part 10.2398718 magnetization -0.0168176
Broyden mixing:
rms(total) = 0.22040E+00 rms(broyden)= 0.22034E+00
rms(prec ) = 0.26898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
2.3316 0.9413 1.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10808.07697079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.17878507
PAW double counting = 7834.73026296 -7887.34556799
entropy T*S EENTRO = 0.01436510
eigenvalues EBANDS = -1330.84961366
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.66200656 eV
energy without entropy = -213.67637167 energy(sigma->0) = -213.66679493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1969586E+00 (-0.3120267E-01)
number of electron 97.9999974 magnetization 0.0073917
augmentation part 10.2294218 magnetization -0.0215029
Broyden mixing:
rms(total) = 0.79973E-01 rms(broyden)= 0.79898E-01
rms(prec ) = 0.12744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
2.2412 1.3918 0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10839.67952727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66647145
PAW double counting = 8305.82457725 -8359.03776169
entropy T*S EENTRO = 0.02600285
eigenvalues EBANDS = -1299.95154326
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.46504792 eV
energy without entropy = -213.49105077 energy(sigma->0) = -213.47371553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1710558E-01 (-0.3907597E-01)
number of electron 97.9999973 magnetization 0.0053951
augmentation part 10.2295906 magnetization 0.0121361
Broyden mixing:
rms(total) = 0.77746E-01 rms(broyden)= 0.77561E-01
rms(prec ) = 0.11555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
2.2144 1.5028 0.9349 0.9349 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10851.09401348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81139274
PAW double counting = 8263.04182665 -8316.03048019
entropy T*S EENTRO = 0.01764771
eigenvalues EBANDS = -1288.88104851
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.44794233 eV
energy without entropy = -213.46559004 energy(sigma->0) = -213.45382490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.2030537E-01 (-0.3244064E-02)
number of electron 97.9999974 magnetization 0.0077824
augmentation part 10.2278655 magnetization -0.0018513
Broyden mixing:
rms(total) = 0.62717E-01 rms(broyden)= 0.62694E-01
rms(prec ) = 0.10157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
2.2372 1.4656 0.7859 0.7859 0.9130 0.7203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10854.95995983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.89570459
PAW double counting = 8270.46949173 -8323.45338197
entropy T*S EENTRO = 0.02525806
eigenvalues EBANDS = -1285.09148230
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.42763696 eV
energy without entropy = -213.45289502 energy(sigma->0) = -213.43605632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) : 0.3025354E-02 (-0.1748330E-01)
number of electron 97.9999974 magnetization 0.0220829
augmentation part 10.2256106 magnetization -0.0303246
Broyden mixing:
rms(total) = 0.50802E-01 rms(broyden)= 0.50452E-01
rms(prec ) = 0.83448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
2.0016 2.0016 0.9720 0.9720 0.8025 0.6144 0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10859.15079276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95422348
PAW double counting = 8269.06904236 -8322.04036958
entropy T*S EENTRO = 0.02394045
eigenvalues EBANDS = -1280.96738830
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.42461161 eV
energy without entropy = -213.44855205 energy(sigma->0) = -213.43259176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) : 0.1430018E-01 (-0.1544262E-02)
number of electron 97.9999974 magnetization 0.0533628
augmentation part 10.2261771 magnetization -0.0346388
Broyden mixing:
rms(total) = 0.48901E-01 rms(broyden)= 0.48828E-01
rms(prec ) = 0.72176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.4407 2.4407 1.1652 1.1652 1.0581 0.6832 0.6832 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10870.59674796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12309012
PAW double counting = 8244.63711848 -8297.50588874
entropy T*S EENTRO = 0.02739087
eigenvalues EBANDS = -1269.78200695
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.41031143 eV
energy without entropy = -213.43770230 energy(sigma->0) = -213.41944172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) : 0.1029045E-01 (-0.5581164E-02)
number of electron 97.9999974 magnetization 0.0594841
augmentation part 10.2267816 magnetization 0.0082446
Broyden mixing:
rms(total) = 0.33948E-01 rms(broyden)= 0.33716E-01
rms(prec ) = 0.45809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
2.6190 2.6190 1.1995 1.1995 0.6342 0.6342 0.8994 0.7791 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10883.90645028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33356458
PAW double counting = 8228.76027933 -8281.54648262
entropy T*S EENTRO = 0.02477945
eigenvalues EBANDS = -1256.75244419
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40002098 eV
energy without entropy = -213.42480043 energy(sigma->0) = -213.40828080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2497890E-02 (-0.8753870E-03)
number of electron 97.9999974 magnetization 0.0776789
augmentation part 10.2267588 magnetization -0.0054236
Broyden mixing:
rms(total) = 0.13386E-01 rms(broyden)= 0.13316E-01
rms(prec ) = 0.23716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
3.2648 2.5030 1.2774 1.2774 0.9757 0.9757 0.6269 0.6269 0.6696 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10887.23568474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34796833
PAW double counting = 8220.09258238 -8272.85491954
entropy T*S EENTRO = 0.02649279
eigenvalues EBANDS = -1253.46569083
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40251887 eV
energy without entropy = -213.42901166 energy(sigma->0) = -213.41134980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.5637580E-02 (-0.4251096E-03)
number of electron 97.9999974 magnetization 0.0927508
augmentation part 10.2269559 magnetization 0.0131178
Broyden mixing:
rms(total) = 0.11996E-01 rms(broyden)= 0.11992E-01
rms(prec ) = 0.18456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
4.2897 2.4681 1.9944 1.1857 1.1857 0.6328 0.6328 0.9255 0.9255 0.6450
0.5142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10892.12290327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38438243
PAW double counting = 8213.18287647 -8265.91087057
entropy T*S EENTRO = 0.02595593
eigenvalues EBANDS = -1248.65433019
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40815645 eV
energy without entropy = -213.43411239 energy(sigma->0) = -213.41680843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.1020567E-01 (-0.2954963E-03)
number of electron 97.9999974 magnetization 0.0997784
augmentation part 10.2255898 magnetization 0.0019399
Broyden mixing:
rms(total) = 0.10700E-01 rms(broyden)= 0.10633E-01
rms(prec ) = 0.14776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
4.9122 2.4302 2.2918 0.6327 0.6327 1.3038 0.9721 0.9721 0.9704 0.9704
0.6342 0.4872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10895.79573091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40352793
PAW double counting = 8214.07918432 -8266.79503446
entropy T*S EENTRO = 0.02699245
eigenvalues EBANDS = -1245.02403421
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.41836213 eV
energy without entropy = -213.44535458 energy(sigma->0) = -213.42735961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.7173054E-02 (-0.1088182E-03)
number of electron 97.9999974 magnetization 0.1041741
augmentation part 10.2260751 magnetization 0.0121446
Broyden mixing:
rms(total) = 0.43873E-02 rms(broyden)= 0.43830E-02
rms(prec ) = 0.73088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
5.7004 2.7009 2.2959 1.5821 0.6330 0.6330 1.1054 1.1054 1.0044 1.0044
0.7570 0.6241 0.4916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10896.38530744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38579451
PAW double counting = 8217.06037516 -8269.78463433
entropy T*S EENTRO = 0.02661175
eigenvalues EBANDS = -1244.41510757
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.42553518 eV
energy without entropy = -213.45214693 energy(sigma->0) = -213.43440576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6205874E-02 (-0.9580182E-04)
number of electron 97.9999974 magnetization 0.1038968
augmentation part 10.2265654 magnetization 0.0187870
Broyden mixing:
rms(total) = 0.58436E-02 rms(broyden)= 0.58042E-02
rms(prec ) = 0.73901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
6.2057 2.8887 2.2982 1.7177 0.6330 0.6330 0.9830 0.9830 1.1121 1.0141
1.0141 0.6946 0.6262 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10896.85644235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37204446
PAW double counting = 8218.97869095 -8271.70722236
entropy T*S EENTRO = 0.02614740
eigenvalues EBANDS = -1243.93169190
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.43174106 eV
energy without entropy = -213.45788845 energy(sigma->0) = -213.44045686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.2447069E-02 (-0.2800817E-04)
number of electron 97.9999974 magnetization 0.1037109
augmentation part 10.2261293 magnetization 0.0119017
Broyden mixing:
rms(total) = 0.17825E-02 rms(broyden)= 0.17656E-02
rms(prec ) = 0.28762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
6.7655 3.1407 2.1706 2.0308 0.6331 0.6331 1.0715 1.0715 1.1679 1.1679
0.9834 0.9834 0.6795 0.6211 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10897.15611859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37060004
PAW double counting = 8219.17155046 -8271.90120895
entropy T*S EENTRO = 0.02647611
eigenvalues EBANDS = -1243.63221993
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.43418813 eV
energy without entropy = -213.46066423 energy(sigma->0) = -213.44301349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.2218455E-02 (-0.2673573E-04)
number of electron 97.9999974 magnetization 0.1043218
augmentation part 10.2258756 magnetization 0.0089036
Broyden mixing:
rms(total) = 0.37920E-02 rms(broyden)= 0.37824E-02
rms(prec ) = 0.47600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6208
7.2181 3.5450 2.2124 2.2124 1.4398 1.4398 0.6331 0.6331 1.0331 1.0331
0.9663 0.9663 0.8188 0.6578 0.6279 0.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10897.23690516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36555688
PAW double counting = 8218.87824208 -8271.61067570
entropy T*S EENTRO = 0.02662440
eigenvalues EBANDS = -1243.54598183
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.43640658 eV
energy without entropy = -213.46303098 energy(sigma->0) = -213.44528138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1089225E-02 (-0.1848722E-04)
number of electron 97.9999974 magnetization 0.1043609
augmentation part 10.2260006 magnetization 0.0127653
Broyden mixing:
rms(total) = 0.16489E-02 rms(broyden)= 0.16194E-02
rms(prec ) = 0.20517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
7.3980 3.8275 2.2706 2.2706 1.6063 1.4619 0.6331 0.6331 1.0296 1.0296
0.9640 0.9640 0.8006 0.6250 0.6250 0.4936 0.5703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10897.21410027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36336879
PAW double counting = 8219.21028603 -8271.94468015
entropy T*S EENTRO = 0.02633852
eigenvalues EBANDS = -1243.56544147
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.43749581 eV
energy without entropy = -213.46383433 energy(sigma->0) = -213.44627531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.5872717E-03 (-0.6404201E-05)
number of electron 97.9999974 magnetization 0.1045707
augmentation part 10.2260537 magnetization 0.0123904
Broyden mixing:
rms(total) = 0.20674E-02 rms(broyden)= 0.20617E-02
rms(prec ) = 0.26000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
7.6958 4.2272 2.4372 2.4372 1.7000 1.4524 0.6331 0.6331 1.0414 1.0414
1.0080 1.0080 0.8912 0.8912 0.7550 0.6417 0.6317 0.4964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10897.21055907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36228578
PAW double counting = 8218.97985083 -8271.71412721
entropy T*S EENTRO = 0.02632809
eigenvalues EBANDS = -1243.56859424
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.43808308 eV
energy without entropy = -213.46441117 energy(sigma->0) = -213.44685911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.3080630E-03 (-0.3427795E-05)
number of electron 97.9999974 magnetization 0.1053327
augmentation part 10.2260250 magnetization 0.0104934
Broyden mixing:
rms(total) = 0.49094E-03 rms(broyden)= 0.47462E-03
rms(prec ) = 0.67987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6945
8.0929 4.7367 2.5556 2.5556 1.6031 1.6031 0.6331 0.6331 1.2376 1.2376
1.0299 1.0299 0.9954 0.9954 0.8355 0.4964 0.6795 0.6256 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10897.23278239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36226840
PAW double counting = 8218.70872689 -8271.44252411
entropy T*S EENTRO = 0.02645111
eigenvalues EBANDS = -1243.54726379
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.43839114 eV
energy without entropy = -213.46484225 energy(sigma->0) = -213.44720818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.1396769E-03 (-0.1093419E-05)
number of electron 97.9999974 magnetization 0.1064298
augmentation part 10.2259973 magnetization 0.0107810
Broyden mixing:
rms(total) = 0.34839E-03 rms(broyden)= 0.34085E-03
rms(prec ) = 0.48136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
8.2256 5.0865 2.7720 2.4400 1.9096 1.9096 0.6331 0.6331 1.2243 1.2243
1.0592 1.0592 0.9384 0.9384 0.8003 0.8003 0.4964 0.7387 0.6272 0.6272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10897.25092084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36273102
PAW double counting = 8218.67865697 -8271.41178220
entropy T*S EENTRO = 0.02647288
eigenvalues EBANDS = -1243.53042139
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.43853082 eV
energy without entropy = -213.46500369 energy(sigma->0) = -213.44735511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1085333E-03 (-0.8014268E-06)
number of electron 97.9999974 magnetization 0.1072627
augmentation part 10.2259748 magnetization 0.0113109
Broyden mixing:
rms(total) = 0.19510E-03 rms(broyden)= 0.19221E-03
rms(prec ) = 0.28044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
8.3368 5.8581 3.2545 2.5383 2.3966 1.7226 0.6331 0.6331 1.2721 1.2721
1.0649 1.0649 0.9254 0.9254 0.9124 0.9124 0.4964 0.7386 0.6807 0.6274
0.6274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10897.26188372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36278966
PAW double counting = 8218.65683442 -8271.38962366
entropy T*S EENTRO = 0.02646034
eigenvalues EBANDS = -1243.51994913
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.43863935 eV
energy without entropy = -213.46509969 energy(sigma->0) = -213.44745947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4754897E-04 (-0.4719481E-06)
number of electron 97.9999974 magnetization 0.1072627
augmentation part 10.2259748 magnetization 0.0113109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6841.67676244
-Hartree energ DENC = -10897.26690759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36264662
PAW double counting = 8218.64974395 -8271.38236599
entropy T*S EENTRO = 0.02645906
eigenvalues EBANDS = -1243.51499569
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.43868690 eV
energy without entropy = -213.46514596 energy(sigma->0) = -213.44750658
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.7089 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.4339 2 -58.5423 3 -58.2400 4 -58.2997 5 -58.4487
6 -58.3564 7 -58.3134 8 -58.6199 9 -58.0846 10 -58.0836
11 -72.4263 12 -72.3545 13 -72.0762 14 -41.4161 15 -40.9325
16 -40.7946 17 -40.8666 18 -40.8604 19 -41.3790 20 -41.2001
21 -41.5510 22 -41.1942 23 -41.2052 24 -40.6552 25 -40.8188
26 -41.0963 27 -40.8621 28 -40.7230 29 -41.2965 30 -41.0445
31 -41.5318 32 -41.3412 33 -41.4258 34 -41.3433 35 -41.3449
36 -41.2823 37 -41.3302 38 -43.6812 39 -42.7120 40 -41.5938
41 -79.0554
E-fermi : -3.9160 XC(G=0): -1.2998 alpha+bet : -0.6947
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2347 1.00000
2 -25.1843 1.00000
3 -24.9342 1.00000
4 -24.9061 1.00000
5 -24.8287 1.00000
6 -22.8301 1.00000
7 -21.9400 1.00000
8 -21.1313 1.00000
9 -20.8711 1.00000
10 -19.1810 1.00000
11 -16.9205 1.00000
12 -16.5994 1.00000
13 -16.5751 1.00000
14 -16.5345 1.00000
15 -14.7848 1.00000
16 -14.7197 1.00000
17 -14.2102 1.00000
18 -13.7992 1.00000
19 -11.9117 1.00000
20 -11.6371 1.00000
21 -10.9140 1.00000
22 -10.6295 1.00000
23 -10.5348 1.00000
24 -10.3297 1.00000
25 -10.2631 1.00000
26 -10.2145 1.00000
27 -10.1071 1.00000
28 -9.9228 1.00000
29 -9.7140 1.00000
30 -9.6438 1.00000
31 -9.5146 1.00000
32 -8.9943 1.00000
33 -8.9065 1.00000
34 -8.8111 1.00000
35 -8.6570 1.00000
36 -8.4581 1.00000
37 -8.3482 1.00000
38 -8.1740 1.00000
39 -8.1429 1.00000
40 -8.0923 1.00000
41 -7.9349 1.00000
42 -7.8775 1.00000
43 -7.2466 1.00000
44 -7.0568 1.00000
45 -6.2575 1.00000
46 -5.7196 1.00000
47 -4.4674 1.00034
48 -4.1839 1.03373
49 -4.1074 1.02010
50 -1.4389 -0.00000
51 -0.3600 -0.00000
52 -0.0489 -0.00000
53 0.1581 -0.00000
54 0.2100 -0.00000
55 0.3534 -0.00000
56 0.4074 -0.00000
57 0.5252 -0.00000
58 0.6445 -0.00000
59 0.6954 -0.00000
60 0.7881 -0.00000
61 0.9462 -0.00000
62 0.9539 -0.00000
63 1.0571 -0.00000
64 1.1017 -0.00000
65 1.1653 -0.00000
66 1.2597 -0.00000
67 1.2741 -0.00000
68 1.3321 -0.00000
69 1.3631 -0.00000
70 1.4390 0.00000
71 1.4725 0.00000
72 1.5667 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2325 1.00000
2 -25.1833 1.00000
3 -24.9341 1.00000
4 -24.9060 1.00000
5 -24.8278 1.00000
6 -22.8254 1.00000
7 -21.9312 1.00000
8 -21.1021 1.00000
9 -20.8533 1.00000
10 -19.1811 1.00000
11 -16.9188 1.00000
12 -16.5979 1.00000
13 -16.5737 1.00000
14 -16.5305 1.00000
15 -14.7778 1.00000
16 -14.7154 1.00000
17 -14.1919 1.00000
18 -13.7963 1.00000
19 -11.9059 1.00000
20 -11.6344 1.00000
21 -10.9110 1.00000
22 -10.6266 1.00000
23 -10.5280 1.00000
24 -10.3246 1.00000
25 -10.2582 1.00000
26 -10.1978 1.00000
27 -10.1018 1.00000
28 -9.9174 1.00000
29 -9.7023 1.00000
30 -9.6307 1.00000
31 -9.5138 1.00000
32 -8.9942 1.00000
33 -8.9043 1.00000
34 -8.8090 1.00000
35 -8.6541 1.00000
36 -8.4472 1.00000
37 -8.3457 1.00000
38 -8.1726 1.00000
39 -8.1415 1.00000
40 -8.0878 1.00000
41 -7.9347 1.00000
42 -7.8770 1.00000
43 -7.2355 1.00000
44 -7.0501 1.00000
45 -6.2537 1.00000
46 -5.7169 1.00000
47 -4.4493 1.00053
48 -4.1054 1.01876
49 -4.0389 0.92655
50 -1.4349 -0.00000
51 -0.3655 -0.00000
52 -0.0548 -0.00000
53 0.1554 -0.00000
54 0.2084 -0.00000
55 0.3451 -0.00000
56 0.4002 -0.00000
57 0.5173 -0.00000
58 0.6457 -0.00000
59 0.7112 -0.00000
60 0.8222 -0.00000
61 0.9450 -0.00000
62 0.9556 -0.00000
63 1.0535 -0.00000
64 1.1018 -0.00000
65 1.1616 -0.00000
66 1.2811 -0.00000
67 1.2895 -0.00000
68 1.3578 -0.00000
69 1.3776 -0.00000
70 1.4463 0.00000
71 1.4797 0.00000
72 1.5957 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.600 -0.032 0.021 -0.016 0.001 7.335 0.015 -0.010
-0.032 -24.614 -0.019 -0.015 0.026 0.015 7.342 0.009
0.021 -0.019 -24.595 -0.018 -0.009 -0.010 0.009 7.333
-0.016 -0.015 -0.018 -24.598 -0.030 0.008 0.007 0.008
0.001 0.026 -0.009 -0.030 -24.590 -0.001 -0.012 0.005
7.335 0.015 -0.010 0.008 -0.001 2.521 -0.006 0.005
0.015 7.342 0.009 0.007 -0.012 -0.006 2.521 -0.003
-0.010 0.009 7.333 0.008 0.005 0.005 -0.003 2.524
0.008 0.007 0.008 7.334 0.014 -0.004 -0.005 -0.004
-0.001 -0.012 0.005 0.014 7.331 -0.000 0.005 -0.001
-0.002 -0.002 0.000 -0.002 -0.001 -0.001 0.003 0.004
0.005 0.005 -0.000 0.006 0.000 0.001 -0.005 -0.005
0.004 0.011 -0.001 -0.000 -0.001 -0.004 -0.005 0.003
-0.000 0.001 0.012 0.004 -0.000 0.000 -0.003 -0.004
0.002 -0.000 -0.003 0.011 0.004 -0.007 0.000 0.003
0.007 0.017 -0.001 -0.000 0.000 -0.006 -0.008 0.005
-0.000 0.002 0.017 0.007 -0.000 0.001 -0.005 -0.005
0.004 -0.000 -0.004 0.017 0.007 -0.013 0.001 0.004
pseudopotential strength for first ion, spin component: 2
-24.600 -0.032 0.021 -0.016 0.001 7.335 0.015 -0.010
-0.032 -24.614 -0.019 -0.015 0.026 0.015 7.342 0.009
0.021 -0.019 -24.594 -0.018 -0.009 -0.010 0.009 7.333
-0.016 -0.015 -0.018 -24.598 -0.030 0.008 0.007 0.009
0.001 0.026 -0.009 -0.030 -24.590 -0.001 -0.012 0.005
7.335 0.015 -0.010 0.008 -0.001 2.521 -0.006 0.005
0.015 7.342 0.009 0.007 -0.012 -0.006 2.521 -0.003
-0.010 0.009 7.333 0.009 0.005 0.005 -0.003 2.524
0.008 0.007 0.009 7.334 0.014 -0.004 -0.005 -0.004
-0.001 -0.012 0.005 0.014 7.331 -0.000 0.005 -0.001
-0.002 -0.002 0.000 -0.002 -0.001 -0.001 0.003 0.004
0.005 0.005 0.000 0.006 0.000 0.001 -0.005 -0.005
0.004 0.011 -0.001 -0.000 -0.001 -0.004 -0.005 0.003
-0.000 0.001 0.012 0.004 -0.000 0.000 -0.003 -0.004
0.002 -0.000 -0.003 0.011 0.004 -0.007 0.000 0.003
0.007 0.017 -0.001 -0.000 0.000 -0.006 -0.008 0.005
-0.000 0.002 0.017 0.007 -0.000 0.001 -0.005 -0.005
0.004 -0.000 -0.004 0.017 0.007 -0.013 0.001 0.004
total augmentation occupancy for first ion, spin component: 1
2.004 0.000 0.001 0.000 0.000 0.015 -0.000 0.003 0.002 0.001 -0.006 -0.003 -0.027 -0.016 0.119 0.014
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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 12.14920 12.14920 12.14920
Ewald 1455.17888 1487.47275 3899.01905 -390.18451 -632.51029 82.84502
Hartree 2848.31794 2808.13448 5240.84041 -348.48690 -526.78318 59.32278
E(xc) -383.87221 -383.74922 -384.25307 -0.07049 -0.23380 0.08453
Local -5363.78320 -5345.83907-10210.01083 737.64700 1151.70469 -130.84549
n-local -109.54118 -106.68796 -114.49210 -1.39495 -2.01077 -0.96862
augment 192.15265 191.68895 191.50212 0.54208 0.35239 0.02243
Kinetic 1339.85404 1335.32281 1366.39873 1.21305 4.10738 -8.95362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5438681 -1.5080475 1.1535032 -0.7347145 -5.3735854 1.5070345
in kB -4.5306575 -0.7158991 0.5475901 -0.3487831 -2.5509442 0.7154182
external PRESSURE = -1.5663222 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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.28952 9.40448 6.45475 0.401090 0.877138 0.228436
5.37874 10.35505 7.00258 0.074606 0.238321 0.132788
7.36086 10.80926 3.85786 -0.146979 0.287283 -0.589524
8.14861 8.50748 3.70369 -0.454217 1.343143 -0.184876
8.57095 9.50560 10.80465 0.282714 -0.133918 -0.287136
7.48160 7.30008 10.86889 0.000070 -0.470447 -0.491492
8.62748 6.75524 7.07251 0.702906 -0.347830 0.070441
6.25619 6.50937 6.60136 0.756443 0.355654 0.064616
4.99035 10.00022 8.42242 0.102578 0.000917 0.141542
4.22725 10.10490 6.03471 0.186587 -0.079293 -0.183857
7.38060 7.49592 7.00172 -1.690557 -2.942601 -0.592771
8.68468 8.08752 10.78794 0.250135 -0.436810 0.280481
7.32736 9.55131 4.49613 1.330136 -3.096333 -2.468103
6.80382 11.49513 4.48697 -0.293955 0.734111 -0.003422
6.85189 10.68543 2.89088 -0.093730 0.519220 -0.358826
8.37196 11.23084 3.67374 0.026898 -0.031280 0.062808
9.12374 8.94755 3.40695 -0.066763 0.048495 0.151132
7.71505 8.12050 2.73625 -0.385676 0.672681 0.581479
8.37473 7.60882 4.25532 -0.049820 -0.391759 0.774344
8.40408 9.84201 9.76875 -0.204172 0.629689 -0.044639
9.54830 9.83603 11.14886 0.188163 0.796432 -0.031539
7.78834 9.89983 11.47652 -0.121415 0.102072 0.025307
7.78864 6.27065 11.14172 -0.397057 0.191044 0.093405
7.05970 7.23575 9.83410 -0.211972 -0.015048 0.443023
6.66348 7.68090 11.56097 0.739656 -0.213713 -0.274109
9.46740 7.44663 6.95135 0.253157 0.117724 0.055651
8.77119 5.95605 6.29068 -0.345533 0.510954 0.155349
8.78645 6.23274 8.04840 -0.266355 0.211077 -0.171852
6.34879 5.62719 7.24820 0.061721 -0.066587 0.226577
6.25387 6.08964 5.55336 0.659461 0.552130 0.344136
5.22064 6.84875 6.71314 0.034139 0.667942 0.350558
4.09831 10.58188 8.70481 -0.054125 -0.072597 0.180389
5.80610 10.23041 9.11790 -0.054692 0.024342 0.255317
4.76203 8.92717 8.51696 -0.059169 0.039408 0.072516
3.90830 9.05226 6.06630 -0.071434 0.009852 -0.077546
4.50134 10.35408 5.00267 -0.049492 -0.062449 -0.122046
3.35646 10.73435 6.31206 0.154346 -0.120603 0.033953
9.27382 10.16882 7.64408 0.722235 0.197517 1.526514
9.52528 7.78661 11.27224 -0.511668 -0.443277 0.295390
5.64245 11.41760 6.95073 0.031898 0.248657 0.073630
9.21335 10.20988 6.69633 -1.430156 -0.451256 -0.738047
-----------------------------------------------------------------------------------
total drift: 0.007485 0.008515 0.020267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.4386868996 eV
energy without entropy= -213.4651459553 energy(sigma->0) = -213.44750658
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.5 %
volume of typ 3: 0.2 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.924 1.078 10.088 12.090
2 0.665 1.431 0.027 2.123
3 0.674 1.502 0.040 2.216
4 0.665 1.444 0.029 2.139
5 0.672 1.498 0.038 2.209
6 0.665 1.463 0.035 2.163
7 0.666 1.469 0.035 2.170
8 0.664 1.439 0.030 2.133
9 0.673 1.504 0.027 2.204
10 0.672 1.497 0.026 2.194
11 0.956 2.125 0.018 3.100
12 0.946 2.248 0.028 3.223
13 0.962 2.156 0.020 3.138
14 0.171 0.002 0.000 0.173
15 0.168 0.002 0.000 0.170
16 0.165 0.002 0.000 0.167
17 0.164 0.002 0.000 0.166
18 0.160 0.002 0.000 0.162
19 0.170 0.002 0.000 0.172
20 0.168 0.002 0.000 0.170
21 0.169 0.002 0.000 0.171
22 0.166 0.002 0.000 0.168
23 0.164 0.002 0.000 0.166
24 0.163 0.002 0.000 0.165
25 0.159 0.002 0.000 0.161
26 0.167 0.002 0.000 0.169
27 0.162 0.002 0.000 0.164
28 0.163 0.002 0.000 0.165
29 0.167 0.002 0.000 0.169
30 0.160 0.002 0.000 0.162
31 0.166 0.002 0.000 0.169
32 0.165 0.002 0.000 0.167
33 0.166 0.002 0.000 0.168
34 0.165 0.002 0.000 0.167
35 0.165 0.002 0.000 0.168
36 0.165 0.002 0.000 0.167
37 0.163 0.002 0.000 0.165
38 0.166 0.006 0.000 0.173
39 0.165 0.004 0.000 0.169
40 0.167 0.002 0.000 0.170
41 1.272 2.840 0.011 4.123
--------------------------------------------------
tot 15.54 23.76 10.46 49.75
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.001 0.000
2 -0.000 -0.000 0.000 -0.000
3 -0.000 -0.000 0.000 0.000
4 -0.000 -0.001 0.000 -0.001
5 -0.000 0.000 0.000 0.000
6 -0.000 0.000 0.000 0.000
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.003 -0.000 0.003
12 0.000 0.007 -0.000 0.007
13 0.002 0.037 -0.000 0.039
14 0.000 -0.000 0.000 0.000
15 0.001 -0.000 0.000 0.001
16 0.001 -0.000 0.000 0.001
17 0.001 -0.000 0.000 0.001
18 0.001 -0.000 0.000 0.001
19 0.000 -0.000 -0.000 0.000
20 0.000 0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 0.000 0.000 0.000
24 0.000 0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 -0.000 0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 -0.000 -0.000 -0.000
34 0.000 -0.000 -0.000 0.000
35 -0.000 0.000 0.000 -0.000
36 0.000 0.000 0.000 0.000
37 -0.000 0.000 0.000 -0.000
38 0.000 0.000 0.000 0.000
39 -0.000 0.000 0.000 -0.000
40 0.000 -0.000 -0.000 0.000
41 0.000 0.002 0.000 0.002
--------------------------------------------------
tot 0.01 0.05 0.00 0.06
total amount of memory used by VASP MPI-rank0 319281. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5303. kBytes
fftplans : 48860. kBytes
grid : 186455. kBytes
one-center: 1275. kBytes
wavefun : 47388. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 386.030
User time (sec): 352.851
System time (sec): 33.179
Elapsed time (sec): 387.518
Maximum memory used (kb): 962796.
Average memory used (kb): N/A
Minor page faults: 338511
Major page faults: 0
Voluntary context switches: 8822