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 2024.08.18 21:02:10
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 0.743 0.427 0.591- 3 1.04 2 1.05
2 0.764 0.445 0.653- 1 1.05
3 0.783 0.432 0.548- 1 1.04
4 0.148 0.518 0.366- 25 1.10
5 0.202 0.613 0.370- 25 1.10
6 0.218 0.525 0.293- 25 1.10
7 0.107 0.552 0.657- 26 1.10
8 0.147 0.640 0.599- 26 1.10
9 0.103 0.556 0.538- 26 1.10
10 0.417 0.433 0.294- 27 1.10
11 0.415 0.343 0.372- 27 1.11
12 0.342 0.412 0.358- 27 1.11
13 0.527 0.276 0.573- 28 1.10
14 0.530 0.349 0.480- 28 1.10
15 0.552 0.389 0.588- 28 1.10
16 0.244 0.692 0.505- 29 1.10
17 0.301 0.668 0.592- 29 1.10
18 0.327 0.658 0.479- 29 1.10
19 0.438 0.621 0.559- 30 1.10
20 0.447 0.557 0.659- 30 1.10
21 0.510 0.553 0.575- 30 1.10
22 0.321 0.447 0.642- 24 1.11
23 0.306 0.379 0.548- 24 1.10
24 0.323 0.447 0.568- 23 1.10 22 1.11 32 1.87 31 1.88
25 0.200 0.540 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.135 0.568 0.597- 7 1.10 8 1.10 9 1.10 34 1.42
27 0.398 0.412 0.360- 10 1.10 11 1.11 12 1.11 35 1.43
28 0.518 0.345 0.552- 15 1.10 14 1.10 13 1.10 36 1.42
29 0.285 0.647 0.525- 16 1.10 18 1.10 17 1.10 32 1.88
30 0.455 0.557 0.586- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.413 0.458 0.535- 36 1.65 35 1.66 30 1.87 24 1.88
32 0.259 0.527 0.526- 34 1.66 33 1.67 24 1.87 29 1.88
33 0.241 0.494 0.423- 25 1.42 32 1.67
34 0.194 0.515 0.595- 26 1.42 32 1.66
35 0.422 0.472 0.426- 27 1.43 31 1.66
36 0.449 0.365 0.568- 28 1.42 31 1.65
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)
0.742568160 0.427488520 0.591350960
0.763744030 0.444630110 0.652762970
0.783243230 0.431854100 0.548452310
0.147750130 0.518271800 0.365822530
0.202363490 0.612903210 0.369716950
0.218315480 0.524516150 0.293081920
0.106939840 0.551768660 0.657181120
0.147385410 0.640293580 0.598817090
0.103073910 0.555771400 0.538341510
0.416773560 0.433469780 0.294343350
0.415182280 0.343025140 0.372115000
0.342466740 0.412060310 0.357797810
0.527216230 0.275561050 0.573260870
0.529652370 0.349157150 0.479986480
0.552387690 0.389281790 0.587869120
0.244056510 0.691993570 0.504737060
0.300956940 0.668390880 0.592091580
0.326678970 0.657540440 0.478958480
0.437996950 0.620869680 0.558856850
0.446847880 0.557416620 0.658879710
0.509743170 0.552715470 0.575190090
0.321043740 0.447436490 0.641526510
0.305924550 0.379445160 0.547809550
0.322862100 0.446629870 0.567874160
0.200343780 0.539896110 0.360705810
0.135385830 0.568460820 0.596698950
0.397714730 0.411813110 0.359709940
0.517775160 0.344861880 0.551703390
0.284729990 0.647100190 0.525265450
0.455380360 0.556811660 0.586284920
0.413078510 0.458189050 0.534760820
0.258589790 0.527007470 0.526426110
0.240930330 0.493630360 0.423196930
0.193767000 0.514540810 0.594878620
0.422065020 0.472491630 0.425529720
0.449322180 0.365032910 0.567925000
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)
0.74256816 0.42748852 0.59135096
0.76374403 0.44463011 0.65276297
0.78324323 0.43185410 0.54845231
0.14775013 0.51827180 0.36582253
0.20236349 0.61290321 0.36971695
0.21831548 0.52451615 0.29308192
0.10693984 0.55176866 0.65718112
0.14738541 0.64029358 0.59881709
0.10307391 0.55577140 0.53834151
0.41677356 0.43346978 0.29434335
0.41518228 0.34302514 0.37211500
0.34246674 0.41206031 0.35779781
0.52721623 0.27556105 0.57326087
0.52965237 0.34915715 0.47998648
0.55238769 0.38928179 0.58786912
0.24405651 0.69199357 0.50473706
0.30095694 0.66839088 0.59209158
0.32667897 0.65754044 0.47895848
0.43799695 0.62086968 0.55885685
0.44684788 0.55741662 0.65887971
0.50974317 0.55271547 0.57519009
0.32104374 0.44743649 0.64152651
0.30592455 0.37944516 0.54780955
0.32286210 0.44662987 0.56787416
0.20034378 0.53989611 0.36070581
0.13538583 0.56846082 0.59669895
0.39771473 0.41181311 0.35970994
0.51777516 0.34486188 0.55170339
0.28472999 0.64710019 0.52526545
0.45538036 0.55681166 0.58628492
0.41307851 0.45818905 0.53476082
0.25858979 0.52700747 0.52642611
0.24093033 0.49363036 0.42319693
0.19376700 0.51454081 0.59487862
0.42206502 0.47249163 0.42552972
0.44932218 0.36503291 0.56792500
position of ions in cartesian coordinates (Angst):
14.85136320 6.41232780 8.87026440
15.27488060 6.66945165 9.79144455
15.66486460 6.47781150 8.22678465
2.95500260 7.77407700 5.48733795
4.04726980 9.19354815 5.54575425
4.36630960 7.86774225 4.39622880
2.13879680 8.27652990 9.85771680
2.94770820 9.60440370 8.98225635
2.06147820 8.33657100 8.07512265
8.33547120 6.50204670 4.41515025
8.30364560 5.14537710 5.58172500
6.84933480 6.18090465 5.36696715
10.54432460 4.13341575 8.59891305
10.59304740 5.23735725 7.19979720
11.04775380 5.83922685 8.81803680
4.88113020 10.37990355 7.57105590
6.01913880 10.02586320 8.88137370
6.53357940 9.86310660 7.18437720
8.75993900 9.31304520 8.38285275
8.93695760 8.36124930 9.88319565
10.19486340 8.29073205 8.62785135
6.42087480 6.71154735 9.62289765
6.11849100 5.69167740 8.21714325
6.45724200 6.69944805 8.51811240
4.00687560 8.09844165 5.41058715
2.70771660 8.52691230 8.95048425
7.95429460 6.17719665 5.39564910
10.35550320 5.17292820 8.27555085
5.69459980 9.70650285 7.87898175
9.10760720 8.35217490 8.79427380
8.26157020 6.87283575 8.02141230
5.17179580 7.90511205 7.89639165
4.81860660 7.40445540 6.34795395
3.87534000 7.71811215 8.92317930
8.44130040 7.08737445 6.38294580
8.98644360 5.47549365 8.51887500
--------------------------------------------------------------------------------------------------------
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 541226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. 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 2534
Maximum index for augmentation-charges 2273 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6887446E+03 (-0.2068280E+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 = 5622.55720080
-Hartree energ DENC = -8187.69294003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04149741
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04147801
eigenvalues EBANDS = -543.27830658
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.74457618 eV
energy without entropy = 688.78605419 energy(sigma->0) = 688.75840219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5863370E+03 (-0.5297044E+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 = 5622.55720080
-Hartree energ DENC = -8187.69294003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04149741
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01948674
eigenvalues EBANDS = -1129.67631182
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.40753568 eV
energy without entropy = 102.38804895 energy(sigma->0) = 102.40104010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2487860E+03 (-0.2470619E+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 = 5622.55720080
-Hartree energ DENC = -8187.69294003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04149741
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02362829
eigenvalues EBANDS = -1378.46644994
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.37846088 eV
energy without entropy = -146.40208917 energy(sigma->0) = -146.38633698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2282772E+02 (-0.2271927E+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 = 5622.55720080
-Hartree energ DENC = -8187.69294003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04149741
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01350292
eigenvalues EBANDS = -1401.28404338
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.20617969 eV
energy without entropy = -169.21968261 energy(sigma->0) = -169.21068066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4933219E+00 (-0.4921832E+00)
number of electron 87.0000043 magnetization 30.9695110
augmentation part 4.2633894 magnetization 30.1092319
Broyden mixing:
rms(total) = 0.41818E+01 rms(broyden)= 0.41791E+01
rms(prec ) = 0.43541E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8187.69294003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04149741
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01375253
eigenvalues EBANDS = -1401.77761488
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.69950157 eV
energy without entropy = -169.71325411 energy(sigma->0) = -169.70408575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9885680E+02 (-0.2414060E+02)
number of electron 87.0000043 magnetization 26.4569207
augmentation part 3.8637986 magnetization 25.1527665
Broyden mixing:
rms(total) = 0.20313E+01 rms(broyden)= 0.20302E+01
rms(prec ) = 0.21155E+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 = 5622.55720080
-Hartree energ DENC = -8390.40050501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.82775473
PAW double counting = 4239.48533693 -4219.00983716
entropy T*S EENTRO = 0.01626098
eigenvalues EBANDS = -1194.74715962
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84270655 eV
energy without entropy = -70.85896753 energy(sigma->0) = -70.84812688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5001984E+02 (-0.4031527E+01)
number of electron 87.0000043 magnetization 22.4587219
augmentation part 3.5876189 magnetization 21.2239213
Broyden mixing:
rms(total) = 0.12858E+01 rms(broyden)= 0.12855E+01
rms(prec ) = 0.13242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9149
1.0480 0.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8495.69669766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.08503657
PAW double counting = 5751.19139220 -5731.46119705
entropy T*S EENTRO = 0.01664829
eigenvalues EBANDS = -1102.98316972
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.86254476 eV
energy without entropy = -120.87919305 energy(sigma->0) = -120.86809419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1509773E+02 (-0.6436211E+00)
number of electron 87.0000043 magnetization 16.8977853
augmentation part 3.5723506 magnetization 15.7371420
Broyden mixing:
rms(total) = 0.82418E+00 rms(broyden)= 0.82411E+00
rms(prec ) = 0.84801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
1.7198 1.1166 0.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8535.62111851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.12311477
PAW double counting = 6662.87687746 -6643.02406480
entropy T*S EENTRO = 0.01915925
eigenvalues EBANDS = -1069.31968986
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.96027908 eV
energy without entropy = -135.97943833 energy(sigma->0) = -135.96666550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2904341E+02 (-0.1259400E+01)
number of electron 87.0000043 magnetization 13.7482942
augmentation part 3.5865680 magnetization 12.6457687
Broyden mixing:
rms(total) = 0.40803E+00 rms(broyden)= 0.40787E+00
rms(prec ) = 0.41827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
2.2090 1.3165 0.7629 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8572.63097799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.60785908
PAW double counting = 7489.24099562 -7469.21726102
entropy T*S EENTRO = 0.02684483
eigenvalues EBANDS = -1041.01659445
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.00369133 eV
energy without entropy = -165.03053616 energy(sigma->0) = -165.01263961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1172694E+02 (-0.5694648E+00)
number of electron 87.0000043 magnetization 10.2572860
augmentation part 3.5594388 magnetization 9.1784819
Broyden mixing:
rms(total) = 0.31030E+00 rms(broyden)= 0.31018E+00
rms(prec ) = 0.31924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
1.9143 1.9143 0.8399 0.8399 0.6209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8587.09065337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.90753672
PAW double counting = 7644.47624035 -7624.40349867
entropy T*S EENTRO = 0.03265543
eigenvalues EBANDS = -1030.63835608
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.73063302 eV
energy without entropy = -176.76328846 energy(sigma->0) = -176.74151817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7180970E+01 (-0.3538253E+00)
number of electron 87.0000043 magnetization 6.3692534
augmentation part 3.5357788 magnetization 5.3372312
Broyden mixing:
rms(total) = 0.20880E+00 rms(broyden)= 0.20871E+00
rms(prec ) = 0.21441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
2.5979 2.5979 1.1607 0.8761 0.7075 0.6057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8589.07033372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.36580408
PAW double counting = 7545.71366932 -7525.56560413
entropy T*S EENTRO = 0.03082329
eigenvalues EBANDS = -1030.37140467
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.91160322 eV
energy without entropy = -183.94242651 energy(sigma->0) = -183.92187765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4424577E+01 (-0.2342151E+00)
number of electron 87.0000042 magnetization 4.9807398
augmentation part 3.5287337 magnetization 4.0077688
Broyden mixing:
rms(total) = 0.13655E+00 rms(broyden)= 0.13641E+00
rms(prec ) = 0.14162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
3.0776 2.4734 1.2401 0.8056 0.8056 0.6338 0.7618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8590.87573204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.71021457
PAW double counting = 7463.31604585 -7443.08232893
entropy T*S EENTRO = 0.02864177
eigenvalues EBANDS = -1029.41846430
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.33618046 eV
energy without entropy = -188.36482223 energy(sigma->0) = -188.34572772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.8292990E+01 (-0.3206193E-01)
number of electron 87.2228698 magnetization 4.9808245
augmentation part 3.4024402 magnetization 4.8136799
Broyden mixing:
rms(total) = 0.48110E+00 rms(broyden)= 0.47979E+00
rms(prec ) = 0.52686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
3.0786 2.4713 1.2414 0.8045 0.8045 0.6338 0.7620 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8592.24408735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.80127861
PAW double counting = 7439.07827673 -7418.84695469
entropy T*S EENTRO = -0.02734581
eigenvalues EBANDS = -1035.37578045
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.62917036 eV
energy without entropy = -196.60182455 energy(sigma->0) = -196.62005509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5354394E+05 (-0.5046178E+05)
number of electron 87.7326951 magnetization 4.9392166
augmentation part 1.4323925 magnetization 41.6749506
Broyden mixing:
rms(total) = 0.46960E+02 rms(broyden)= 0.46959E+02
rms(prec ) = 0.47118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0910
3.1003 2.4393 1.2497 0.8125 0.8125 0.7644 0.6339 0.0003 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8592.98248000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.29969903
PAW double counting = 7441.09189871 -7420.86280776
entropy T*S EENTRO = -0.01787452
eigenvalues EBANDS = -54579.08587491
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53740.57199685 eV
energy without entropy = -53740.55412234 energy(sigma->0) = -53740.56603868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.2262182E+05 (-0.2904310E+05)
number of electron 89.1274928 magnetization 4.9283368
augmentation part 1.1890912 magnetization 43.0976167
Broyden mixing:
rms(total) = 0.50020E+02 rms(broyden)= 0.50020E+02
rms(prec ) = 0.50142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9818
3.0995 2.4414 1.2491 0.8117 0.8117 0.6339 0.7644 0.0060 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8593.37340993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.61493004
PAW double counting = 7455.63325445 -7435.40527471
entropy T*S EENTRO = -0.03051297
eigenvalues EBANDS = -31960.17971163
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31118.75528214 eV
energy without entropy = -31118.72476917 energy(sigma->0) = -31118.74511115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4004396E+05 (-0.7196392E+05)
number of electron 89.5600831 magnetization 4.9310638
augmentation part 1.3490733 magnetization 32.0538711
Broyden mixing:
rms(total) = 0.54071E+02 rms(broyden)= 0.54071E+02
rms(prec ) = 0.54159E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8929
3.0987 2.4386 1.2501 0.8131 0.8131 0.7660 0.6340 0.0063 0.0007 0.0007
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8593.43117417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.30169951
PAW double counting = 7458.52638708 -7438.29809262
entropy T*S EENTRO = 0.05257018
eigenvalues EBANDS = -72003.84903751
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71162.71220491 eV
energy without entropy = -71162.76477510 energy(sigma->0) = -71162.72972831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1216621E+06 (-0.1922542E+06)
number of electron 89.4304005 magnetization 4.9302666
augmentation part 1.4348330 magnetization 33.6018402
Broyden mixing:
rms(total) = 0.63828E+02 rms(broyden)= 0.63828E+02
rms(prec ) = 0.63909E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8187
3.0978 2.4419 1.2493 0.8127 0.8127 0.7671 0.6344 0.0061 0.0008 0.0008
0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8593.49677650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.61870120
PAW double counting = 7459.36381243 -7439.13595021
entropy T*S EENTRO = -0.00527649
eigenvalues EBANDS = -193666.14585141
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192824.81589838 eV
energy without entropy = -192824.81062189 energy(sigma->0) = -192824.81413955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1787876E+06 (-0.2242891E+06)
number of electron 86.6088304 magnetization 4.9302027
augmentation part 1.6772819 magnetization 30.0001817
Broyden mixing:
rms(total) = 0.75092E+02 rms(broyden)= 0.75092E+02
rms(prec ) = 0.75169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
3.0965 2.4441 1.2494 0.8134 0.8134 0.6345 0.7679 0.0063 0.0010 0.0010
0.0005 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8593.50928679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.05390315
PAW double counting = 7459.53146856 -7439.30357152
entropy T*S EENTRO = -0.04114209
eigenvalues EBANDS = -372454.15945457
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371612.44264065 eV
energy without entropy = -371612.40149857 energy(sigma->0) = -371612.42892663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1103520E+07 (-0.1260776E+07)
number of electron 87.6768735 magnetization 4.9279592
augmentation part 0.7463718 magnetization 56.1321041
Broyden mixing:
rms(total) = 0.12058E+03 rms(broyden)= 0.12058E+03
rms(prec ) = 0.12067E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
3.1082 2.4303 1.2498 0.8128 0.8128 0.6336 0.7650 0.0042 0.0014 0.0014
0.0004 0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8593.51152761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.53332492
PAW double counting = 7459.46543563 -7439.23753998
entropy T*S EENTRO = -0.04299531
eigenvalues EBANDS = -1475974.88361161
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1475132.69147136 eV
energy without entropy = -1475132.64847605 energy(sigma->0) = -1475132.67713959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8609271E+08 (-0.8533004E+08)
number of electron 119.4268760 magnetization 4.9158693
augmentation part -0.1175281 magnetization 103.0454013
Broyden mixing:
rms(total) = 0.18926E+03 rms(broyden)= 0.18926E+03
rms(prec ) = 0.18936E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6548
3.1072 2.4301 1.2502 0.8127 0.8127 0.6339 0.7661 0.0042 0.0017 0.0017
0.0004 0.0001 0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8593.94050339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.18197645
PAW double counting = 7466.77808425 -7446.55051105
entropy T*S EENTRO = 0.00207043
eigenvalues EBANDS = -87568681.19170506
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87567839.73514576 eV
energy without entropy =-87567839.73721620 energy(sigma->0) =-87567839.73583591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2048437E+09 (-0.2924170E+09)
number of electron 87.1701074 magnetization 5.0641090
augmentation part -1.0973065 magnetization 63.9969481
Broyden mixing:
rms(total) = 0.47182E+03 rms(broyden)= 0.47182E+03
rms(prec ) = 0.47186E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6139
3.1087 2.4270 1.2502 0.8122 0.8122 0.7676 0.6339 0.0056 0.0017 0.0017
0.0003 0.0003 0.0002 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8593.83073771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.60067273
PAW double counting = 7465.21572832 -7444.98631038
entropy T*S EENTRO = 0.01357291
eigenvalues EBANDS = ******************
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.2924115E+09 (-0.5063897E+04)
number of electron 87.9931203 magnetization 22.9066627
augmentation part 4.2261704 magnetization 6.4745917
Broyden mixing:
rms(total) = 0.18982E+02 rms(broyden)= 0.18976E+02
rms(prec ) = 0.19055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5786
3.1198 2.4171 1.2543 0.8136 0.8136 0.7662 0.6345 0.0063 0.0063 0.0018
0.0018 0.0004 0.0003 0.0003 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8596.74269536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.53572372
PAW double counting = 7498.23432661 -7478.01414167
entropy T*S EENTRO = -0.02796393
eigenvalues EBANDS = -843.51213804
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.54144605 eV
energy without entropy = -6.51348212 energy(sigma->0) = -6.53212474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1037211E+03 (-0.2243220E+03)
number of electron 86.8789992 magnetization 12.7912551
augmentation part 3.6011880 magnetization 11.6441220
Broyden mixing:
rms(total) = 0.69674E+01 rms(broyden)= 0.69664E+01
rms(prec ) = 0.69720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5500
3.1201 2.4177 1.2530 0.8140 0.8140 0.7666 0.6346 0.0347 0.0188 0.0188
0.0032 0.0032 0.0004 0.0003 0.0003 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8403.50846869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.60287201
PAW double counting = 7377.90435240 -7359.50335542
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1169.74919706
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.26255624 eV
energy without entropy = -110.26835415 energy(sigma->0) = -110.26448888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1161996E+05 (-0.9260920E+04)
number of electron 88.0569738 magnetization 12.8881336
augmentation part 2.4855425 magnetization 35.5447430
Broyden mixing:
rms(total) = 0.17561E+03 rms(broyden)= 0.17561E+03
rms(prec ) = 0.17563E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5236
3.1146 2.4246 1.2516 0.8138 0.8138 0.7681 0.6347 0.0349 0.0349 0.0250
0.0250 0.0032 0.0032 0.0004 0.0003 0.0003 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8456.14149655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.03066792
PAW double counting = 8439.99838811 -8421.50652729
entropy T*S EENTRO = 0.02789861
eigenvalues EBANDS = -12717.61494253
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11730.22056912 eV
energy without entropy = -11730.24846773 energy(sigma->0) = -11730.22986866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3322497E+06 (-0.1858183E+06)
number of electron 86.8427906 magnetization 12.5289046
augmentation part -3.2219297 magnetization 73.1996545
Broyden mixing:
rms(total) = 0.10552E+04 rms(broyden)= 0.10552E+04
rms(prec ) = 0.10552E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4986
3.1270 2.4131 1.2565 0.8141 0.8141 0.7660 0.6345 0.0436 0.0436 0.0262
0.0262 0.0032 0.0032 0.0004 0.0003 0.0003 0.0004 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5622.55720080
-Hartree energ DENC = -8455.22651853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.94403976
PAW double counting = 8387.34012352 -8368.85515889
entropy T*S EENTRO = 0.00685303
eigenvalues EBANDS = -344966.14155844
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343979.94677695 eV
energy without entropy = -343979.95362998 energy(sigma->0) = -343979.94906129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
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| 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 = 9 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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