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 20:58:03
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 0.812 0.391 0.590- 2 1.04 3 1.04
2 0.829 0.421 0.648- 1 1.04
3 0.851 0.402 0.546- 1 1.04
4 0.143 0.520 0.364- 25 1.10
5 0.195 0.617 0.372- 25 1.10
6 0.214 0.532 0.293- 25 1.10
7 0.101 0.556 0.657- 26 1.10
8 0.143 0.645 0.600- 26 1.10
9 0.097 0.562 0.538- 26 1.10
10 0.412 0.438 0.294- 27 1.10
11 0.409 0.347 0.371- 27 1.10
12 0.337 0.417 0.356- 27 1.10
13 0.517 0.273 0.573- 28 1.10
14 0.524 0.350 0.482- 28 1.11
15 0.542 0.385 0.594- 28 1.10
16 0.239 0.696 0.505- 29 1.10
17 0.295 0.671 0.593- 29 1.10
18 0.322 0.661 0.481- 29 1.10
19 0.433 0.621 0.559- 30 1.10
20 0.441 0.558 0.659- 30 1.10
21 0.504 0.553 0.576- 30 1.10
22 0.315 0.451 0.641- 24 1.10
23 0.299 0.382 0.548- 24 1.10
24 0.316 0.450 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.195 0.544 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.130 0.573 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.392 0.416 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.509 0.343 0.553- 15 1.10 13 1.10 14 1.11 36 1.43
29 0.279 0.650 0.526- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.450 0.557 0.587- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.406 0.461 0.534- 35 1.66 36 1.66 30 1.87 24 1.87
32 0.253 0.530 0.526- 33 1.66 34 1.66 24 1.86 29 1.88
33 0.235 0.498 0.423- 25 1.42 32 1.66
34 0.187 0.518 0.594- 26 1.42 32 1.66
35 0.416 0.476 0.425- 27 1.43 31 1.66
36 0.440 0.364 0.566- 28 1.43 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)
0.811775110 0.391134190 0.589735920
0.828606540 0.421162470 0.648060860
0.851359060 0.402074580 0.546107940
0.142605000 0.520104060 0.363702980
0.194705410 0.616959540 0.372286950
0.214027110 0.532040700 0.293094080
0.101115680 0.556428100 0.656947410
0.142939250 0.644756530 0.599878240
0.097426960 0.562338090 0.538124100
0.412041060 0.438387130 0.293878470
0.409239270 0.347461610 0.371037320
0.337070610 0.417050990 0.355834100
0.516556590 0.272913020 0.572953240
0.524159040 0.350128750 0.482472640
0.541908890 0.385274810 0.594066400
0.239077370 0.695645910 0.505055990
0.294878100 0.671152670 0.593458590
0.321808130 0.660518590 0.480812750
0.432984970 0.620943550 0.558940880
0.441327550 0.558402220 0.659274050
0.504392020 0.552912800 0.575860440
0.315006600 0.451025780 0.641376480
0.299298100 0.382409020 0.548376060
0.316467650 0.449652730 0.567789730
0.194659050 0.544258510 0.360693030
0.129846640 0.573293050 0.596709380
0.392200390 0.416368980 0.358643160
0.509182940 0.343149930 0.553149710
0.279315440 0.650275450 0.526238210
0.450104410 0.557167090 0.586875150
0.406249690 0.460642530 0.534173160
0.252829100 0.530195130 0.526354160
0.235391480 0.497576030 0.422883120
0.187490820 0.517868330 0.594015270
0.416102770 0.476353360 0.425330920
0.440107230 0.364300720 0.565718720
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)
0.81177511 0.39113419 0.58973592
0.82860654 0.42116247 0.64806086
0.85135906 0.40207458 0.54610794
0.14260500 0.52010406 0.36370298
0.19470541 0.61695954 0.37228695
0.21402711 0.53204070 0.29309408
0.10111568 0.55642810 0.65694741
0.14293925 0.64475653 0.59987824
0.09742696 0.56233809 0.53812410
0.41204106 0.43838713 0.29387847
0.40923927 0.34746161 0.37103732
0.33707061 0.41705099 0.35583410
0.51655659 0.27291302 0.57295324
0.52415904 0.35012875 0.48247264
0.54190889 0.38527481 0.59406640
0.23907737 0.69564591 0.50505599
0.29487810 0.67115267 0.59345859
0.32180813 0.66051859 0.48081275
0.43298497 0.62094355 0.55894088
0.44132755 0.55840222 0.65927405
0.50439202 0.55291280 0.57586044
0.31500660 0.45102578 0.64137648
0.29929810 0.38240902 0.54837606
0.31646765 0.44965273 0.56778973
0.19465905 0.54425851 0.36069303
0.12984664 0.57329305 0.59670938
0.39220039 0.41636898 0.35864316
0.50918294 0.34314993 0.55314971
0.27931544 0.65027545 0.52623821
0.45010441 0.55716709 0.58687515
0.40624969 0.46064253 0.53417316
0.25282910 0.53019513 0.52635416
0.23539148 0.49757603 0.42288312
0.18749082 0.51786833 0.59401527
0.41610277 0.47635336 0.42533092
0.44010723 0.36430072 0.56571872
position of ions in cartesian coordinates (Angst):
16.23550220 5.86701285 8.84603880
16.57213080 6.31743705 9.72091290
17.02718120 6.03111870 8.19161910
2.85210000 7.80156090 5.45554470
3.89410820 9.25439310 5.58430425
4.28054220 7.98061050 4.39641120
2.02231360 8.34642150 9.85421115
2.85878500 9.67134795 8.99817360
1.94853920 8.43507135 8.07186150
8.24082120 6.57580695 4.40817705
8.18478540 5.21192415 5.56555980
6.74141220 6.25576485 5.33751150
10.33113180 4.09369530 8.59429860
10.48318080 5.25193125 7.23708960
10.83817780 5.77912215 8.91099600
4.78154740 10.43468865 7.57583985
5.89756200 10.06729005 8.90187885
6.43616260 9.90777885 7.21219125
8.65969940 9.31415325 8.38411320
8.82655100 8.37603330 9.88911075
10.08784040 8.29369200 8.63790660
6.30013200 6.76538670 9.62064720
5.98596200 5.73613530 8.22564090
6.32935300 6.74479095 8.51684595
3.89318100 8.16387765 5.41039545
2.59693280 8.59939575 8.95064070
7.84400780 6.24553470 5.37964740
10.18365880 5.14724895 8.29724565
5.58630880 9.75413175 7.89357315
9.00208820 8.35750635 8.80312725
8.12499380 6.90963795 8.01259740
5.05658200 7.95292695 7.89531240
4.70782960 7.46364045 6.34324680
3.74981640 7.76802495 8.91022905
8.32205540 7.14530040 6.37996380
8.80214460 5.46451080 8.48578080
--------------------------------------------------------------------------------------------------------
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 541230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4074. 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 2537
Maximum index for augmentation-charges 2259 (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) : 0.6214103E+03 (-0.2139519E+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 = 5560.81075006
-Hartree energ DENC = -8125.98860323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03411674
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00117399
eigenvalues EBANDS = -610.60334836
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.41034383 eV
energy without entropy = 621.41151782 energy(sigma->0) = 621.41073516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5404999E+03 (-0.4853671E+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 = 5560.81075006
-Hartree energ DENC = -8125.98860323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03411674
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01320712
eigenvalues EBANDS = -1151.11759138
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.91048192 eV
energy without entropy = 80.89727480 energy(sigma->0) = 80.90607954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2286059E+03 (-0.2268796E+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 = 5560.81075006
-Hartree energ DENC = -8125.98860323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03411674
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00339167
eigenvalues EBANDS = -1379.71363556
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.69537772 eV
energy without entropy = -147.69876938 energy(sigma->0) = -147.69650827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2157754E+02 (-0.2143038E+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 = 5560.81075006
-Hartree energ DENC = -8125.98860323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03411674
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01316410
eigenvalues EBANDS = -1401.30095134
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.27292105 eV
energy without entropy = -169.28608516 energy(sigma->0) = -169.27730909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4667967E+00 (-0.4655099E+00)
number of electron 86.9999970 magnetization 30.9695110
augmentation part 4.2621839 magnetization 30.1115099
Broyden mixing:
rms(total) = 0.41827E+01 rms(broyden)= 0.41802E+01
rms(prec ) = 0.43556E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8125.98860323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03411674
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01356786
eigenvalues EBANDS = -1401.76815177
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.73971773 eV
energy without entropy = -169.75328559 energy(sigma->0) = -169.74424035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.9841193E+02 (-0.2404212E+02)
number of electron 86.9999978 magnetization 26.4590593
augmentation part 3.8614608 magnetization 25.1546151
Broyden mixing:
rms(total) = 0.20293E+01 rms(broyden)= 0.20283E+01
rms(prec ) = 0.21135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8328.42904975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.59962452
PAW double counting = 4237.38243706 -4216.90589956
entropy T*S EENTRO = 0.01647312
eigenvalues EBANDS = -1195.23036004
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.32778278 eV
energy without entropy = -71.34425591 energy(sigma->0) = -71.33327382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5022799E+02 (-0.4024584E+01)
number of electron 86.9999980 magnetization 22.4603851
augmentation part 3.5862302 magnetization 21.2260298
Broyden mixing:
rms(total) = 0.12841E+01 rms(broyden)= 0.12838E+01
rms(prec ) = 0.13225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
1.0463 0.7827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8433.23584810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.64697506
PAW double counting = 5747.38671052 -5727.65110119
entropy T*S EENTRO = 0.01646319
eigenvalues EBANDS = -1103.95796018
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.55576883 eV
energy without entropy = -121.57223202 energy(sigma->0) = -121.56125656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1490512E+02 (-0.6382214E+00)
number of electron 86.9999980 magnetization 16.9113372
augmentation part 3.5703177 magnetization 15.7520249
Broyden mixing:
rms(total) = 0.82315E+00 rms(broyden)= 0.82308E+00
rms(prec ) = 0.84693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
1.7147 1.1171 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8472.86692486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.80027393
PAW double counting = 6656.21477628 -6636.35584749
entropy T*S EENTRO = 0.01884683
eigenvalues EBANDS = -1070.51100687
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46089031 eV
energy without entropy = -136.47973713 energy(sigma->0) = -136.46717258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2864488E+02 (-0.1236308E+01)
number of electron 86.9999980 magnetization 13.7518865
augmentation part 3.5847806 magnetization 12.6523858
Broyden mixing:
rms(total) = 0.40759E+00 rms(broyden)= 0.40742E+00
rms(prec ) = 0.41763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.2074 1.3126 0.7650 0.6785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8509.49233113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.57217457
PAW double counting = 7479.41626799 -7459.38827847
entropy T*S EENTRO = 0.02652579
eigenvalues EBANDS = -1042.47912187
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.10577124 eV
energy without entropy = -165.13229703 energy(sigma->0) = -165.11461317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1159772E+02 (-0.5637109E+00)
number of electron 86.9999980 magnetization 10.3436896
augmentation part 3.5570733 magnetization 9.2646602
Broyden mixing:
rms(total) = 0.31005E+00 rms(broyden)= 0.30993E+00
rms(prec ) = 0.31867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
1.9049 1.9049 0.8346 0.8346 0.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8523.92254953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.97665924
PAW double counting = 7635.85435345 -7615.77841771
entropy T*S EENTRO = 0.03265257
eigenvalues EBANDS = -1032.10518146
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.70349157 eV
energy without entropy = -176.73614414 energy(sigma->0) = -176.71437576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6961911E+01 (-0.3381418E+00)
number of electron 86.9999980 magnetization 6.4439958
augmentation part 3.5333190 magnetization 5.4122501
Broyden mixing:
rms(total) = 0.21044E+00 rms(broyden)= 0.21036E+00
rms(prec ) = 0.21590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
2.5817 2.5817 1.1515 0.8831 0.7058 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8525.68549710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.62156368
PAW double counting = 7540.86496474 -7520.71400481
entropy T*S EENTRO = 0.03013643
eigenvalues EBANDS = -1032.02155767
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.66540285 eV
energy without entropy = -183.69553928 energy(sigma->0) = -183.67544833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4623048E+01 (-0.2318121E+00)
number of electron 86.9999979 magnetization 5.0730256
augmentation part 3.5279715 magnetization 4.1020955
Broyden mixing:
rms(total) = 0.14047E+00 rms(broyden)= 0.14030E+00
rms(prec ) = 0.14541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
3.0086 2.4919 1.2314 0.7725 0.7725 0.7747 0.6368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8527.02810623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.76870573
PAW double counting = 7457.17244323 -7436.93298865
entropy T*S EENTRO = 0.02810299
eigenvalues EBANDS = -1031.53559999
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.28845105 eV
energy without entropy = -188.31655404 energy(sigma->0) = -188.29781871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1053008E+01 (-0.2473944E-01)
number of electron 86.9999980 magnetization 3.3630683
augmentation part 3.5227534 magnetization 2.3891415
Broyden mixing:
rms(total) = 0.91136E-01 rms(broyden)= 0.91109E-01
rms(prec ) = 0.94876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
4.2950 2.2997 1.3220 0.8279 0.8279 0.8861 0.6213 0.7477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8528.46188476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.86762575
PAW double counting = 7434.44270861 -7414.20752006
entropy T*S EENTRO = 0.03429013
eigenvalues EBANDS = -1030.25567060
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.34145907 eV
energy without entropy = -189.37574919 energy(sigma->0) = -189.35288911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1081801E+01 (-0.2376601E-01)
number of electron 86.9999980 magnetization 2.8040972
augmentation part 3.5300102 magnetization 1.8589040
Broyden mixing:
rms(total) = 0.73279E-01 rms(broyden)= 0.73138E-01
rms(prec ) = 0.78003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
4.5825 2.1189 1.7339 0.9500 0.9500 0.7050 0.7050 0.6177 0.6873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8527.59633329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.72364711
PAW double counting = 7387.70111011 -7367.45333684
entropy T*S EENTRO = 0.03294705
eigenvalues EBANDS = -1031.07028614
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.42326013 eV
energy without entropy = -190.45620718 energy(sigma->0) = -190.43424248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3109662E+00 (-0.4674184E-02)
number of electron 86.9999980 magnetization 1.9564534
augmentation part 3.5280116 magnetization 1.0297133
Broyden mixing:
rms(total) = 0.44496E-01 rms(broyden)= 0.44439E-01
rms(prec ) = 0.46900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
5.3610 2.0168 1.9348 1.1315 0.9389 0.9389 0.6838 0.6219 0.7106 0.7106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8528.46221523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.46086205
PAW double counting = 7388.82218879 -7368.59159082
entropy T*S EENTRO = 0.03496044
eigenvalues EBANDS = -1030.23742343
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.73422633 eV
energy without entropy = -190.76918677 energy(sigma->0) = -190.74587981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.6033350E+00 (-0.4263138E-02)
number of electron 86.9999980 magnetization 1.4594717
augmentation part 3.5253663 magnetization 0.5438217
Broyden mixing:
rms(total) = 0.30072E-01 rms(broyden)= 0.30036E-01
rms(prec ) = 0.32016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
5.8384 2.3165 2.3165 1.3358 1.0417 0.6986 0.6986 0.9290 0.7583 0.6277
0.6542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8527.89181788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.80015924
PAW double counting = 7369.62509364 -7349.39863669
entropy T*S EENTRO = 0.03500756
eigenvalues EBANDS = -1030.74635906
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.33756131 eV
energy without entropy = -191.37256887 energy(sigma->0) = -191.34923050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3732418E+00 (-0.1626673E-02)
number of electron 86.9999980 magnetization 1.2271184
augmentation part 3.5229272 magnetization 0.3222964
Broyden mixing:
rms(total) = 0.16606E-01 rms(broyden)= 0.16550E-01
rms(prec ) = 0.18020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
6.2759 2.5270 2.5270 1.4012 0.9443 0.9443 0.9473 0.6823 0.6823 0.7541
0.6312 0.6312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8527.78324004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.44495469
PAW double counting = 7379.08875313 -7358.86741961
entropy T*S EENTRO = 0.03504489
eigenvalues EBANDS = -1030.86788804
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.71080311 eV
energy without entropy = -191.74584801 energy(sigma->0) = -191.72248475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1996814E+00 (-0.4093396E-03)
number of electron 86.9999980 magnetization 1.0687225
augmentation part 3.5241523 magnetization 0.1726256
Broyden mixing:
rms(total) = 0.94541E-02 rms(broyden)= 0.94380E-02
rms(prec ) = 0.10349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6183
6.6511 2.9533 2.3851 1.3540 1.3540 1.2919 0.6825 0.6825 0.8540 0.8540
0.7057 0.6476 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8527.22863156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.22005459
PAW double counting = 7380.33159939 -7360.10789454
entropy T*S EENTRO = 0.03524323
eigenvalues EBANDS = -1031.39984753
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.91048454 eV
energy without entropy = -191.94572778 energy(sigma->0) = -191.92223229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1470919E+00 (-0.3220529E-03)
number of electron 86.9999980 magnetization 1.0229218
augmentation part 3.5257269 magnetization 0.1323230
Broyden mixing:
rms(total) = 0.63078E-02 rms(broyden)= 0.62917E-02
rms(prec ) = 0.70262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
6.8550 3.4522 2.0837 2.0837 1.4676 0.9538 0.9538 0.6800 0.6800 0.8248
0.8248 0.6571 0.6571 0.6217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8526.55269014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.04521746
PAW double counting = 7383.93581061 -7363.70757842
entropy T*S EENTRO = 0.03526436
eigenvalues EBANDS = -1032.05259219
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.05757644 eV
energy without entropy = -192.09284080 energy(sigma->0) = -192.06933122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6250490E-01 (-0.8362941E-04)
number of electron 86.9999980 magnetization 1.0077206
augmentation part 3.5249671 magnetization 0.1178955
Broyden mixing:
rms(total) = 0.31185E-02 rms(broyden)= 0.31140E-02
rms(prec ) = 0.37121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
6.9573 3.6897 2.2110 2.2110 1.4713 1.0269 1.0269 0.6825 0.6825 0.9062
0.9062 0.7252 0.7016 0.6240 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8526.44120507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98699752
PAW double counting = 7388.92623539 -7368.69787777
entropy T*S EENTRO = 0.03524032
eigenvalues EBANDS = -1032.16846360
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12008134 eV
energy without entropy = -192.15532166 energy(sigma->0) = -192.13182811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1317237E-01 (-0.3737186E-04)
number of electron 86.9999980 magnetization 1.0020211
augmentation part 3.5241397 magnetization 0.1120656
Broyden mixing:
rms(total) = 0.17197E-02 rms(broyden)= 0.17150E-02
rms(prec ) = 0.21945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
7.0142 3.8098 2.3134 2.3134 1.4000 1.0353 1.0353 0.6834 0.6834 0.9436
0.9436 0.7947 0.7947 0.6700 0.6254 0.6254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8526.36633191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97534398
PAW double counting = 7389.89358229 -7369.66574427
entropy T*S EENTRO = 0.03523921
eigenvalues EBANDS = -1032.24433487
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13325370 eV
energy without entropy = -192.16849291 energy(sigma->0) = -192.14500011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.2703812E-02 (-0.6911806E-05)
number of electron 86.9999980 magnetization 0.9990600
augmentation part 3.5242380 magnetization 0.1089542
Broyden mixing:
rms(total) = 0.11189E-02 rms(broyden)= 0.11181E-02
rms(prec ) = 0.15410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
7.0391 3.9332 2.3734 2.3734 1.4629 1.4629 1.0040 1.0040 1.0224 0.6829
0.6829 0.8613 0.8613 0.7267 0.6604 0.6219 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8526.26155081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96907226
PAW double counting = 7389.27076766 -7369.04263734
entropy T*S EENTRO = 0.03524936
eigenvalues EBANDS = -1032.34585052
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13595752 eV
energy without entropy = -192.17120688 energy(sigma->0) = -192.14770730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1292470E+08 (-0.1292527E+08)
number of electron 86.9999709 magnetization 0.9441843
augmentation part 1.1728010 magnetization -19.2192227
Broyden mixing:
rms(total) = 0.48789E+03 rms(broyden)= 0.48789E+03
rms(prec ) = 0.48789E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
7.0395 3.9354 2.3739 2.3739 1.4567 1.4567 1.0038 1.0038 1.0289 0.6829
0.6829 0.8599 0.8599 0.7269 0.6615 0.6221 0.6221 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8526.15432848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96492648
PAW double counting = 7388.63967170 -7368.41170931
entropy T*S EENTRO = -0.02800146
eigenvalues EBANDS = -12925736.22858411
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12924895.97903331 eV
energy without entropy =-12924895.95103186 energy(sigma->0) =-12924895.96969949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.1292426E+08 (-0.1276834E+04)
number of electron 86.9999935 magnetization -0.3941289
augmentation part 2.9208091 magnetization -0.0667433
Broyden mixing:
rms(total) = 0.70187E+02 rms(broyden)= 0.70186E+02
rms(prec ) = 0.70196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
7.0396 3.9371 2.3730 2.3730 1.4573 1.4573 1.0042 1.0042 1.0323 0.6829
0.6829 0.8586 0.8586 0.7290 0.6607 0.6218 0.6218 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8526.44072132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.73600675
PAW double counting = 7467.90738217 -7447.67216587
entropy T*S EENTRO = 0.02664508
eigenvalues EBANDS = -1477.01303584
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -635.21689715 eV
energy without entropy = -635.24354223 energy(sigma->0) = -635.22577884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4162065E+04 (-0.4729699E+04)
number of electron 86.9999918 magnetization -0.5136413
augmentation part 3.0173816 magnetization -3.4543944
Broyden mixing:
rms(total) = 0.90793E+02 rms(broyden)= 0.90793E+02
rms(prec ) = 0.90800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
7.0397 3.9364 2.3745 2.3745 1.4572 1.4572 1.0043 1.0043 1.0323 0.6829
0.6829 0.8585 0.8585 0.7283 0.6611 0.6220 0.6220 0.0004 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8477.45858607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.57220526
PAW double counting = 7450.55881094 -7430.37790169
entropy T*S EENTRO = -0.05398621
eigenvalues EBANDS = -5690.76144510
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4797.28191100 eV
energy without entropy = -4797.22792478 energy(sigma->0) = -4797.26391559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.4541868E+04 (-0.2072467E+03)
number of electron 86.9999858 magnetization -0.3402048
augmentation part 3.4450079 magnetization -1.6360620
Broyden mixing:
rms(total) = 0.68012E+02 rms(broyden)= 0.68012E+02
rms(prec ) = 0.68014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
7.0401 3.9365 2.3794 2.3794 1.4513 1.4513 1.0035 1.0035 1.0408 0.6829
0.6829 0.8571 0.8571 0.7282 0.6618 0.6224 0.6224 0.0057 0.0006 0.0006
0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8472.24196949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.30439563
PAW double counting = 7509.40149730 -7489.21537618
entropy T*S EENTRO = 0.01641953
eigenvalues EBANDS = -1153.91831452
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.41435585 eV
energy without entropy = -255.43077538 energy(sigma->0) = -255.41982903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.4201976E+04 (-0.4112956E+04)
number of electron 86.9999715 magnetization -3.2768211
augmentation part 3.1817778 magnetization -11.6980875
Broyden mixing:
rms(total) = 0.17238E+03 rms(broyden)= 0.17238E+03
rms(prec ) = 0.17238E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
7.0399 3.9364 2.3789 2.3789 1.4518 1.4518 1.0032 1.0032 1.0386 0.6829
0.6829 0.8578 0.8578 0.7283 0.6616 0.6225 0.6225 0.0063 0.0063 0.0006
0.0006 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8476.75924313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.41920946
PAW double counting = 7455.34484730 -7435.17860664
entropy T*S EENTRO = -0.06621731
eigenvalues EBANDS = -5350.38933463
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4457.39035308 eV
energy without entropy = -4457.32413577 energy(sigma->0) = -4457.36828064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5449987E+05 (-0.5724693E+05)
number of electron 86.9773941 magnetization -3.2699994
augmentation part 1.9698222 magnetization -25.9153733
Broyden mixing:
rms(total) = 0.43460E+03 rms(broyden)= 0.43460E+03
rms(prec ) = 0.43460E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
7.0399 3.9367 2.3791 2.3791 1.4514 1.4514 1.0032 1.0032 1.0391 0.6829
0.6829 0.8579 0.8579 0.7282 0.6614 0.6228 0.6228 0.0131 0.0131 0.0094
0.0094 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8425.38198467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.43485782
PAW double counting = 7389.21474287 -7369.09943324
entropy T*S EENTRO = 0.04146945
eigenvalues EBANDS = -59902.70658289
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58957.25793877 eV
energy without entropy = -58957.29940823 energy(sigma->0) = -58957.27176193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4223211E+05 (-0.1015645E+05)
number of electron 86.8606378 magnetization -3.0456854
augmentation part 1.7602450 magnetization -22.2590341
Broyden mixing:
rms(total) = 0.20978E+03 rms(broyden)= 0.20978E+03
rms(prec ) = 0.20979E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
7.0398 3.9365 2.3792 2.3792 1.4544 1.4544 1.0023 1.0023 1.0368 0.6829
0.6829 0.8587 0.8587 0.7279 0.6607 0.6230 0.6230 0.0205 0.0205 0.0129
0.0129 0.0086 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8423.87412728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.21630222
PAW double counting = 7257.88126963 -7237.75111252
entropy T*S EENTRO = -0.01791281
eigenvalues EBANDS = -17671.84207638
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16725.14866526 eV
energy without entropy = -16725.13075245 energy(sigma->0) = -16725.14269432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3145598E+06 (-0.3317717E+06)
number of electron 87.5369354 magnetization -3.0134971
augmentation part -5.3903589 magnetization -35.8126206
Broyden mixing:
rms(total) = 0.11204E+04 rms(broyden)= 0.11204E+04
rms(prec ) = 0.11204E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0994
7.0398 3.9370 2.3800 2.3800 1.4540 1.4540 1.0043 1.0043 1.0404 0.6829
0.6829 0.8577 0.8577 0.7290 0.6604 0.6224 0.6224 0.0181 0.0181 0.0111
0.0111 0.0088 0.0088 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.81075006
-Hartree energ DENC = -8401.24379971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.87915164
PAW double counting = 7168.36242581 -7148.13305168
entropy T*S EENTRO = -0.03209367
eigenvalues EBANDS = -332254.97778415
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331284.90615989 eV
energy without entropy = -331284.87406622 energy(sigma->0) = -331284.89546200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 14 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------