vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.17 14:30:43
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.789 0.403 0.590- 2 1.04 3 1.04
2 0.807 0.429 0.650- 1 1.04
3 0.829 0.412 0.547- 1 1.04
4 0.144 0.520 0.365- 25 1.10
5 0.197 0.616 0.371- 25 1.10
6 0.215 0.529 0.293- 25 1.10
7 0.103 0.555 0.657- 26 1.10
8 0.144 0.643 0.600- 26 1.10
9 0.099 0.560 0.538- 26 1.10
10 0.414 0.437 0.294- 27 1.10
11 0.411 0.346 0.372- 27 1.11
12 0.339 0.416 0.357- 27 1.10
13 0.520 0.274 0.573- 28 1.10
14 0.526 0.350 0.482- 28 1.10
15 0.545 0.387 0.592- 28 1.11
16 0.241 0.694 0.505- 29 1.10
17 0.297 0.670 0.593- 29 1.10
18 0.323 0.660 0.480- 29 1.10
19 0.435 0.621 0.559- 30 1.10
20 0.443 0.558 0.659- 30 1.10
21 0.506 0.553 0.575- 30 1.10
22 0.317 0.450 0.641- 24 1.10
23 0.302 0.381 0.548- 24 1.11
24 0.319 0.449 0.568- 22 1.10 23 1.11 32 1.86 31 1.88
25 0.197 0.543 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.132 0.572 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.394 0.415 0.359- 10 1.10 12 1.10 11 1.11 35 1.43
28 0.512 0.343 0.552- 13 1.10 14 1.10 15 1.11 36 1.42
29 0.281 0.649 0.526- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.452 0.557 0.587- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.409 0.460 0.534- 36 1.66 35 1.66 30 1.87 24 1.88
32 0.255 0.529 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.237 0.496 0.423- 25 1.42 32 1.66
34 0.190 0.517 0.594- 26 1.42 32 1.66
35 0.418 0.475 0.425- 27 1.43 31 1.66
36 0.443 0.364 0.566- 28 1.42 31 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.788673160 0.403140550 0.590342360
0.807106010 0.428972080 0.649528060
0.828772140 0.411988590 0.546930950
0.144348940 0.519519710 0.364519290
0.197386400 0.615594830 0.371344590
0.215466150 0.529350010 0.293101020
0.103103580 0.554776880 0.657017390
0.144452160 0.643152820 0.599511090
0.099341540 0.560070280 0.538230590
0.413639630 0.436754320 0.294076110
0.411171580 0.346026270 0.371646050
0.338834800 0.415519590 0.356629610
0.520032530 0.274117840 0.573329180
0.526072840 0.349721000 0.481521800
0.544735580 0.386604550 0.592057030
0.240694040 0.694405780 0.504912780
0.296927900 0.670341410 0.592916680
0.323384180 0.659550990 0.480128680
0.434500550 0.620826480 0.558913380
0.443341870 0.558255580 0.659281140
0.506334160 0.553285010 0.575488970
0.317065390 0.449775400 0.641486780
0.301677560 0.381444840 0.548126400
0.318602870 0.448741510 0.567863100
0.196620470 0.542734240 0.360747540
0.131762020 0.571542330 0.596710090
0.394039420 0.414948220 0.359104120
0.511636150 0.343228390 0.551962920
0.281091930 0.649214570 0.525884280
0.451972560 0.557048290 0.586734400
0.408540370 0.459838980 0.534358220
0.254820070 0.529141020 0.526446900
0.237274740 0.496230850 0.423098000
0.189653470 0.516659950 0.594301890
0.418112290 0.475319770 0.425359880
0.443066980 0.364483990 0.566298340
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.78867316 0.40314055 0.59034236
0.80710601 0.42897208 0.64952806
0.82877214 0.41198859 0.54693095
0.14434894 0.51951971 0.36451929
0.19738640 0.61559483 0.37134459
0.21546615 0.52935001 0.29310102
0.10310358 0.55477688 0.65701739
0.14445216 0.64315282 0.59951109
0.09934154 0.56007028 0.53823059
0.41363963 0.43675432 0.29407611
0.41117158 0.34602627 0.37164605
0.33883480 0.41551959 0.35662961
0.52003253 0.27411784 0.57332918
0.52607284 0.34972100 0.48152180
0.54473558 0.38660455 0.59205703
0.24069404 0.69440578 0.50491278
0.29692790 0.67034141 0.59291668
0.32338418 0.65955099 0.48012868
0.43450055 0.62082648 0.55891338
0.44334187 0.55825558 0.65928114
0.50633416 0.55328501 0.57548897
0.31706539 0.44977540 0.64148678
0.30167756 0.38144484 0.54812640
0.31860287 0.44874151 0.56786310
0.19662047 0.54273424 0.36074754
0.13176202 0.57154233 0.59671009
0.39403942 0.41494822 0.35910412
0.51163615 0.34322839 0.55196292
0.28109193 0.64921457 0.52588428
0.45197256 0.55704829 0.58673440
0.40854037 0.45983898 0.53435822
0.25482007 0.52914102 0.52644690
0.23727474 0.49623085 0.42309800
0.18965347 0.51665995 0.59430189
0.41811229 0.47531977 0.42535988
0.44306698 0.36448399 0.56629834
position of ions in cartesian coordinates (Angst):
15.77346320 6.04710825 8.85513540
16.14212020 6.43458120 9.74292090
16.57544280 6.17982885 8.20396425
2.88697880 7.79279565 5.46778935
3.94772800 9.23392245 5.57016885
4.30932300 7.94025015 4.39651530
2.06207160 8.32165320 9.85526085
2.88904320 9.64729230 8.99266635
1.98683080 8.40105420 8.07345885
8.27279260 6.55131480 4.41114165
8.22343160 5.19039405 5.57469075
6.77669600 6.23279385 5.34944415
10.40065060 4.11176760 8.59993770
10.52145680 5.24581500 7.22282700
10.89471160 5.79906825 8.88085545
4.81388080 10.41608670 7.57369170
5.93855800 10.05512115 8.89375020
6.46768360 9.89326485 7.20193020
8.69001100 9.31239720 8.38370070
8.86683740 8.37383370 9.88921710
10.12668320 8.29927515 8.63233455
6.34130780 6.74663100 9.62230170
6.03355120 5.72167260 8.22189600
6.37205740 6.73112265 8.51794650
3.93240940 8.14101360 5.41121310
2.63524040 8.57313495 8.95065135
7.88078840 6.22422330 5.38656180
10.23272300 5.14842585 8.27944380
5.62183860 9.73821855 7.88826420
9.03945120 8.35572435 8.80101600
8.17080740 6.89758470 8.01537330
5.09640140 7.93711530 7.89670350
4.74549480 7.44346275 6.34647000
3.79306940 7.74989925 8.91452835
8.36224580 7.12979655 6.38039820
8.86133960 5.46725985 8.49447510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 541227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4071. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2538
Maximum index for augmentation-charges 2252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.6222717E+03 (-0.2139604E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8139.84317641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06206472
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00167890
eigenvalues EBANDS = -610.18060847
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.27168876 eV
energy without entropy = 622.27336766 energy(sigma->0) = 622.27224839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5400925E+03 (-0.4860589E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8139.84317641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06206472
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02087712
eigenvalues EBANDS = -1150.29566267
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.17919057 eV
energy without entropy = 82.15831346 energy(sigma->0) = 82.17223153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2295753E+03 (-0.2279577E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8139.84317641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06206472
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00698273
eigenvalues EBANDS = -1379.84313901
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.39614562 eV
energy without entropy = -147.38916289 energy(sigma->0) = -147.39381804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2186993E+02 (-0.2170472E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8139.84317641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06206472
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01363668
eigenvalues EBANDS = -1401.73368568
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.26607288 eV
energy without entropy = -169.27970956 energy(sigma->0) = -169.27061844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4711731E+00 (-0.4699393E+00)
number of electron 87.0000057 magnetization 30.9695110
augmentation part 4.2646516 magnetization 30.1113001
Broyden mixing:
rms(total) = 0.41836E+01 rms(broyden)= 0.41810E+01
rms(prec ) = 0.43564E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8139.84317641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06206472
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01415854
eigenvalues EBANDS = -1402.20538066
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.73724599 eV
energy without entropy = -169.75140453 energy(sigma->0) = -169.74196550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9856190E+02 (-0.2407609E+02)
number of electron 87.0000050 magnetization 26.4578929
augmentation part 3.8651189 magnetization 25.1546497
Broyden mixing:
rms(total) = 0.20306E+01 rms(broyden)= 0.20295E+01
rms(prec ) = 0.21149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8342.49146250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.70135905
PAW double counting = 4240.13149004 -4219.65859478
entropy T*S EENTRO = 0.01667289
eigenvalues EBANDS = -1195.37953913
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.17534741 eV
energy without entropy = -71.19202030 energy(sigma->0) = -71.18090504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5028726E+02 (-0.4045219E+01)
number of electron 87.0000047 magnetization 22.4610098
augmentation part 3.5877361 magnetization 21.2261897
Broyden mixing:
rms(total) = 0.12846E+01 rms(broyden)= 0.12843E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
1.0475 0.7825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8447.64924046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.73520635
PAW double counting = 5753.34900896 -5733.62045880
entropy T*S EENTRO = 0.01662122
eigenvalues EBANDS = -1103.79847339
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.46260910 eV
energy without entropy = -121.47923032 energy(sigma->0) = -121.46814951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1494755E+02 (-0.6359185E+00)
number of electron 87.0000047 magnetization 16.9148171
augmentation part 3.5722684 magnetization 15.7553487
Broyden mixing:
rms(total) = 0.82356E+00 rms(broyden)= 0.82348E+00
rms(prec ) = 0.84733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
1.7110 1.1182 0.6561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8487.18296525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.85371526
PAW double counting = 6663.44926836 -6643.59615576
entropy T*S EENTRO = 0.01896208
eigenvalues EBANDS = -1070.45770747
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.41015576 eV
energy without entropy = -136.42911784 energy(sigma->0) = -136.41647645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2877644E+02 (-0.1240864E+01)
number of electron 87.0000046 magnetization 13.7525087
augmentation part 3.5871425 magnetization 12.6517836
Broyden mixing:
rms(total) = 0.40778E+00 rms(broyden)= 0.40761E+00
rms(prec ) = 0.41786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
2.2080 1.3143 0.7645 0.6785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8523.75088101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.51072424
PAW double counting = 7485.94263734 -7465.91969052
entropy T*S EENTRO = 0.02678505
eigenvalues EBANDS = -1042.50089372
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.18659161 eV
energy without entropy = -165.21337665 energy(sigma->0) = -165.19551996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1166952E+02 (-0.5656547E+00)
number of electron 87.0000046 magnetization 10.3178655
augmentation part 3.5595338 magnetization 9.2403270
Broyden mixing:
rms(total) = 0.31003E+00 rms(broyden)= 0.30991E+00
rms(prec ) = 0.31874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
1.9066 1.9066 0.8378 0.8378 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8538.29739265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.85580722
PAW double counting = 7643.65231999 -7623.58202249
entropy T*S EENTRO = 0.03243359
eigenvalues EBANDS = -1032.02197972
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.85610704 eV
energy without entropy = -176.88854063 energy(sigma->0) = -176.86691824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6937091E+01 (-0.3423691E+00)
number of electron 87.0000046 magnetization 6.4172220
augmentation part 3.5355281 magnetization 5.3848583
Broyden mixing:
rms(total) = 0.21009E+00 rms(broyden)= 0.21000E+00
rms(prec ) = 0.21551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
2.5858 2.5858 1.1496 0.8818 0.7032 0.6038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8540.21951138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.53301212
PAW double counting = 7548.29365744 -7528.14935310
entropy T*S EENTRO = 0.03060606
eigenvalues EBANDS = -1031.78633618
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.79319802 eV
energy without entropy = -183.82380408 energy(sigma->0) = -183.80340004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4493598E+01 (-0.2315884E+00)
number of electron 87.0000045 magnetization 5.0188307
augmentation part 3.5281351 magnetization 4.0442293
Broyden mixing:
rms(total) = 0.13757E+00 rms(broyden)= 0.13742E+00
rms(prec ) = 0.14258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
3.0668 2.4714 1.2335 0.8132 0.8132 0.6333 0.7614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.66913287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.80142861
PAW double counting = 7464.43986012 -7444.20771747
entropy T*S EENTRO = 0.02886027
eigenvalues EBANDS = -1031.18482195
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.28679627 eV
energy without entropy = -188.31565654 energy(sigma->0) = -188.29641636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1086140E+01 (-0.2400360E-01)
number of electron 87.0000045 magnetization 3.3098684
augmentation part 3.5268604 magnetization 2.3388141
Broyden mixing:
rms(total) = 0.89292E-01 rms(broyden)= 0.89271E-01
rms(prec ) = 0.92865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
4.2891 2.2859 1.3645 0.8579 0.8579 0.8371 0.6206 0.7450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8542.93592777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.85912217
PAW double counting = 7439.97232377 -7419.74088284
entropy T*S EENTRO = 0.03438636
eigenvalues EBANDS = -1030.06668507
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.37293635 eV
energy without entropy = -189.40732271 energy(sigma->0) = -189.38439847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1076604E+01 (-0.2264737E-01)
number of electron 87.0000046 magnetization 2.7469134
augmentation part 3.5310510 magnetization 1.8041878
Broyden mixing:
rms(total) = 0.68350E-01 rms(broyden)= 0.68234E-01
rms(prec ) = 0.72790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
4.6236 2.0986 1.7623 0.9474 0.9474 0.7549 0.7549 0.6184 0.6831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8542.61828345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.74197771
PAW double counting = 7396.91275173 -7376.67546616
entropy T*S EENTRO = 0.03326340
eigenvalues EBANDS = -1030.34851041
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.44954015 eV
energy without entropy = -190.48280355 energy(sigma->0) = -190.46062795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3180540E+00 (-0.4464591E-02)
number of electron 87.0000045 magnetization 1.9097021
augmentation part 3.5304246 magnetization 0.9877304
Broyden mixing:
rms(total) = 0.42966E-01 rms(broyden)= 0.42904E-01
rms(prec ) = 0.45359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
5.3928 2.0061 2.0061 1.0999 0.9630 0.9630 0.7350 0.7350 0.6213 0.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8543.19981559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.45577511
PAW double counting = 7395.49981230 -7375.27588570
entropy T*S EENTRO = 0.03495093
eigenvalues EBANDS = -1029.78715822
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.76759415 eV
energy without entropy = -190.80254508 energy(sigma->0) = -190.77924446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.5972338E+00 (-0.3930551E-02)
number of electron 87.0000046 magnetization 1.4144963
augmentation part 3.5276605 magnetization 0.5058122
Broyden mixing:
rms(total) = 0.28554E-01 rms(broyden)= 0.28533E-01
rms(prec ) = 0.30421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
5.8888 2.3562 2.3562 1.3128 1.0941 0.7227 0.7227 0.8855 0.7774 0.6262
0.6573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8542.75903741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.80799991
PAW double counting = 7377.93417721 -7357.71555311
entropy T*S EENTRO = 0.03516723
eigenvalues EBANDS = -1030.17230880
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.36482794 eV
energy without entropy = -191.39999517 energy(sigma->0) = -191.37655035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.3808190E+00 (-0.7200826E-02)
number of electron 87.0000046 magnetization 1.2255913
augmentation part 3.5255001 magnetization 0.3281215
Broyden mixing:
rms(total) = 0.16832E-01 rms(broyden)= 0.16768E-01
rms(prec ) = 0.18084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
6.2449 2.5044 2.5044 1.3778 0.9535 0.9535 0.7047 0.7047 0.8694 0.7621
0.6268 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8542.67588793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.44815785
PAW double counting = 7387.38887470 -7367.17539894
entropy T*S EENTRO = 0.03523785
eigenvalues EBANDS = -1030.27135750
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.74564695 eV
energy without entropy = -191.78088480 energy(sigma->0) = -191.75739290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1647056E+00 (-0.4901944E-03)
number of electron 87.0000045 magnetization 1.0998128
augmentation part 3.5266897 magnetization 0.2091146
Broyden mixing:
rms(total) = 0.10330E-01 rms(broyden)= 0.10317E-01
rms(prec ) = 0.11200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
6.5000 2.5900 2.5900 1.4093 1.1145 1.1145 0.6935 0.6935 0.8454 0.8179
0.6353 0.6353 0.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8542.13897704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.25688175
PAW double counting = 7388.81276324 -7368.59675799
entropy T*S EENTRO = 0.03536448
eigenvalues EBANDS = -1030.78435401
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.91035255 eV
energy without entropy = -191.94571703 energy(sigma->0) = -191.92214071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1214308E+00 ( 0.3721227E-02)
number of electron 87.0000046 magnetization 1.0433263
augmentation part 3.5280434 magnetization 0.1549373
Broyden mixing:
rms(total) = 0.76524E-02 rms(broyden)= 0.76405E-02
rms(prec ) = 0.83033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
6.6857 3.0956 2.2789 1.4674 1.4674 0.6972 0.6972 0.9022 0.9022 0.8411
0.8411 0.6086 0.6208 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.65765889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.11679968
PAW double counting = 7390.36949971 -7370.15043447
entropy T*S EENTRO = 0.03537747
eigenvalues EBANDS = -1031.25009393
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.03178340 eV
energy without entropy = -192.06716087 energy(sigma->0) = -192.04357589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.6597794E-01 ( 0.5667202E-02)
number of electron 87.0000045 magnetization 1.0170282
augmentation part 3.5276570 magnetization 0.1290149
Broyden mixing:
rms(total) = 0.54741E-02 rms(broyden)= 0.54717E-02
rms(prec ) = 0.59936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
6.8595 3.4681 2.0896 2.0896 1.4261 0.8800 0.8800 0.6907 0.6907 0.8603
0.8603 0.6330 0.6444 0.6444 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.45942989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.04746866
PAW double counting = 7393.49707048 -7373.27715192
entropy T*S EENTRO = 0.03537097
eigenvalues EBANDS = -1031.44581666
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.09776133 eV
energy without entropy = -192.13313230 energy(sigma->0) = -192.10955166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3750991E-01 ( 0.4491726E-02)
number of electron 87.0000046 magnetization 1.0138358
augmentation part 3.5271404 magnetization 0.1254928
Broyden mixing:
rms(total) = 0.53945E-02 rms(broyden)= 0.53903E-02
rms(prec ) = 0.57223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
6.8780 3.5296 2.1167 2.1167 1.4093 0.8934 0.8934 0.6876 0.6876 0.8456
0.8456 0.6220 0.6266 0.6266 0.3825 0.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.36505453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.01307296
PAW double counting = 7395.50714653 -7375.28668852
entropy T*S EENTRO = 0.03538536
eigenvalues EBANDS = -1031.54386007
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13527124 eV
energy without entropy = -192.17065661 energy(sigma->0) = -192.14706637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3715500E-02 ( 0.7310707E-02)
number of electron 87.0000045 magnetization 1.0047342
augmentation part 3.5270035 magnetization 0.1162007
Broyden mixing:
rms(total) = 0.24218E-02 rms(broyden)= 0.24178E-02
rms(prec ) = 0.29100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
6.9530 3.7212 2.2076 2.2076 1.3766 0.9652 0.9652 0.9222 0.9222 0.7064
0.7064 0.6719 0.6719 0.6200 0.5220 0.5220 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.33843277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00886736
PAW double counting = 7395.30701117 -7375.08631502
entropy T*S EENTRO = 0.03538947
eigenvalues EBANDS = -1031.57023398
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13898674 eV
energy without entropy = -192.17437621 energy(sigma->0) = -192.15078323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1047991E-01 ( 0.6683512E-02)
number of electron 87.0000045 magnetization 1.0040856
augmentation part 3.5271933 magnetization 0.1145948
Broyden mixing:
rms(total) = 0.49598E-02 rms(broyden)= 0.49531E-02
rms(prec ) = 0.51417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
6.9575 3.7305 2.2159 2.2159 1.3729 0.9871 0.9871 0.9265 0.9265 0.7068
0.7068 0.6793 0.6793 0.6183 0.5156 0.5156 0.2727 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.25699617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00096145
PAW double counting = 7395.27557981 -7375.05466563
entropy T*S EENTRO = 0.03539952
eigenvalues EBANDS = -1031.65447266
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14946666 eV
energy without entropy = -192.18486618 energy(sigma->0) = -192.16126650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5182077E-03 ( 0.9621931E-02)
number of electron 87.0000045 magnetization 1.0005954
augmentation part 3.5269054 magnetization 0.1111418
Broyden mixing:
rms(total) = 0.16259E-02 rms(broyden)= 0.16200E-02
rms(prec ) = 0.19972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
6.9887 3.8480 2.2905 2.2905 1.3120 1.0584 1.0584 0.9913 0.9913 0.7037
0.7037 0.6932 0.5538 0.5538 0.6328 0.5734 0.5114 0.3614 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.24295820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00019003
PAW double counting = 7395.23394716 -7375.01309566
entropy T*S EENTRO = 0.03540215
eigenvalues EBANDS = -1031.66819736
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14998487 eV
energy without entropy = -192.18538701 energy(sigma->0) = -192.16178558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1392788E-01 ( 0.1794262E-02)
number of electron 87.0000045 magnetization 1.0005419
augmentation part 3.5266611 magnetization 0.1105102
Broyden mixing:
rms(total) = 0.12914E-01 rms(broyden)= 0.12910E-01
rms(prec ) = 0.13001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
6.9889 3.8511 2.2919 2.2919 1.3190 1.0728 1.0728 0.9768 0.9768 0.7032
0.7032 0.5526 0.5526 0.6964 0.6362 0.5601 0.5601 0.3260 0.2086 0.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.17924918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99701529
PAW double counting = 7394.95354809 -7374.73259066
entropy T*S EENTRO = 0.03541403
eigenvalues EBANDS = -1031.74277734
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.16391275 eV
energy without entropy = -192.19932678 energy(sigma->0) = -192.17571743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.4905668E-04 ( 0.1721193E-02)
number of electron 87.0000045 magnetization 0.9996383
augmentation part 3.5269035 magnetization 0.1093185
Broyden mixing:
rms(total) = 0.26047E-02 rms(broyden)= 0.25829E-02
rms(prec ) = 0.27514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
7.0046 3.9272 2.3497 2.3497 1.3404 1.3404 0.9826 0.9826 0.9049 0.7012
0.7012 0.6371 0.6371 0.6864 0.6409 0.6130 0.6130 0.2748 0.2748 0.2232
0.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.18045741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99712733
PAW double counting = 7394.89446276 -7374.67348715
entropy T*S EENTRO = 0.03541494
eigenvalues EBANDS = -1031.74165119
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.16386369 eV
energy without entropy = -192.19927863 energy(sigma->0) = -192.17566867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9900400E+03 (-0.9779028E+03)
number of electron 87.0091194 magnetization 0.9989826
augmentation part 3.1235965 magnetization 2.2165977
Broyden mixing:
rms(total) = 0.66579E+01 rms(broyden)= 0.66560E+01
rms(prec ) = 0.66704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
7.0048 3.9281 2.3485 2.3485 1.3409 1.3409 0.9886 0.9886 0.8988 0.7012
0.7012 0.6355 0.6355 0.6892 0.6401 0.6118 0.6118 0.2749 0.2749 0.2236
0.0000 0.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.15229701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99594927
PAW double counting = 7394.67792842 -7374.45693862
entropy T*S EENTRO = -0.03268635
eigenvalues EBANDS = -2021.74057946
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1182.20389672 eV
energy without entropy = -1182.17121037 energy(sigma->0) = -1182.19300127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2669784E+05 (-0.2483457E+05)
number of electron 87.6950298 magnetization 0.9947014
augmentation part 1.1109070 magnetization 28.1604922
Broyden mixing:
rms(total) = 0.16841E+02 rms(broyden)= 0.16838E+02
rms(prec ) = 0.17100E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
7.0066 3.9282 2.3483 2.3483 1.3443 1.3443 0.9925 0.9925 0.8907 0.7016
0.7016 0.6334 0.6334 0.6888 0.6438 0.6086 0.6086 0.2774 0.2774 0.2263
0.0264 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.13694747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.18656054
PAW double counting = 7395.78174189 -7375.56057388
entropy T*S EENTRO = -0.01294527
eigenvalues EBANDS = -28719.80720912
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27880.04464628 eV
energy without entropy = -27880.03170101 energy(sigma->0) = -27880.04033119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1946998E+07 (-0.9243126E+05)
number of electron 86.4703823 magnetization 1.0228145
augmentation part -0.8004364 magnetization 57.1297247
Broyden mixing:
rms(total) = 0.12129E+03 rms(broyden)= 0.12129E+03
rms(prec ) = 0.12140E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
7.0058 3.9396 2.3467 2.3467 1.3665 1.3665 0.9832 0.9832 0.8929 0.6987
0.6987 0.6405 0.6405 0.6691 0.6367 0.6104 0.6104 0.2805 0.2805 0.2484
0.0257 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5575.07648522
-Hartree energ DENC = -8541.02669755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.94783207
PAW double counting = 7396.25184877 -7376.03015790
entropy T*S EENTRO = -0.02358626
eigenvalues EBANDS = -1975718.88935962
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1974878.26539347 eV
energy without entropy = -1974878.24180721 energy(sigma->0) = -1974878.25753138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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