vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.17 14:11:57
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 0.689 0.462 0.594- 3 1.03 2 1.04
2 0.712 0.458 0.656- 1 1.04
3 0.727 0.449 0.550- 1 1.03
4 0.152 0.517 0.368- 25 1.10
5 0.208 0.610 0.368- 25 1.10
6 0.221 0.519 0.293- 25 1.10
7 0.111 0.548 0.657- 26 1.10
8 0.151 0.637 0.598- 26 1.10
9 0.107 0.551 0.539- 26 1.10
10 0.420 0.430 0.295- 27 1.10
11 0.420 0.340 0.373- 27 1.11
12 0.347 0.409 0.360- 27 1.11
13 0.535 0.278 0.572- 28 1.09
14 0.534 0.349 0.479- 28 1.10
15 0.562 0.392 0.582- 28 1.10
16 0.248 0.689 0.505- 29 1.10
17 0.306 0.666 0.591- 29 1.10
18 0.330 0.655 0.478- 29 1.10
19 0.442 0.621 0.559- 30 1.10
20 0.451 0.557 0.658- 30 1.10
21 0.514 0.553 0.575- 30 1.10
22 0.326 0.445 0.642- 24 1.11
23 0.311 0.377 0.547- 24 1.10
24 0.328 0.444 0.568- 23 1.10 22 1.11 32 1.87 31 1.89
25 0.205 0.537 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.140 0.565 0.597- 7 1.10 8 1.10 9 1.10 34 1.42
27 0.402 0.408 0.361- 10 1.10 11 1.11 12 1.11 35 1.43
28 0.526 0.346 0.551- 13 1.09 14 1.10 15 1.10 36 1.43
29 0.289 0.645 0.525- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.460 0.557 0.586- 21 1.10 19 1.10 20 1.10 31 1.87
31 0.419 0.457 0.535- 36 1.65 35 1.66 30 1.87 24 1.89
32 0.263 0.524 0.527- 34 1.66 33 1.67 24 1.87 29 1.88
33 0.245 0.491 0.423- 25 1.42 32 1.67
34 0.199 0.512 0.595- 26 1.42 32 1.66
35 0.427 0.469 0.426- 27 1.43 31 1.66
36 0.458 0.366 0.570- 28 1.43 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)
0.688611140 0.462121610 0.593727350
0.711629350 0.458281630 0.655530440
0.727436400 0.449268630 0.549996960
0.151770330 0.516878170 0.367580670
0.208127610 0.609691390 0.367809870
0.221451570 0.518874560 0.293126950
0.111460620 0.548084070 0.657441090
0.150795950 0.636762250 0.598049880
0.107421940 0.550696320 0.538577630
0.420268340 0.429845010 0.294866190
0.419558040 0.339643560 0.372854030
0.346604670 0.408636180 0.359579630
0.535304770 0.277630860 0.572287740
0.534199330 0.348919620 0.478660950
0.562467580 0.392048030 0.582212250
0.247815800 0.688983130 0.504559900
0.305579720 0.666299890 0.591090640
0.330392920 0.655369060 0.477606230
0.441823100 0.621324560 0.558884050
0.451117460 0.557020430 0.658432740
0.513875310 0.552996330 0.574657470
0.325732350 0.444585160 0.641603690
0.311177570 0.377127640 0.547383580
0.327950970 0.444227920 0.567926270
0.204699420 0.536580420 0.360748990
0.139648920 0.564710040 0.596708090
0.401891320 0.408398800 0.360602150
0.526129490 0.346300980 0.550905110
0.288943460 0.644616440 0.524576300
0.459538670 0.557190680 0.585800210
0.418774130 0.456594310 0.535345950
0.263181520 0.524401580 0.526512190
0.245390810 0.490652970 0.423355880
0.198687940 0.511888600 0.595416570
0.427101240 0.469395640 0.425654280
0.457696290 0.366280450 0.569837700
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)
0.68861114 0.46212161 0.59372735
0.71162935 0.45828163 0.65553044
0.72743640 0.44926863 0.54999696
0.15177033 0.51687817 0.36758067
0.20812761 0.60969139 0.36780987
0.22145157 0.51887456 0.29312695
0.11146062 0.54808407 0.65744109
0.15079595 0.63676225 0.59804988
0.10742194 0.55069632 0.53857763
0.42026834 0.42984501 0.29486619
0.41955804 0.33964356 0.37285403
0.34660467 0.40863618 0.35957963
0.53530477 0.27763086 0.57228774
0.53419933 0.34891962 0.47866095
0.56246758 0.39204803 0.58221225
0.24781580 0.68898313 0.50455990
0.30557972 0.66629989 0.59109064
0.33039292 0.65536906 0.47760623
0.44182310 0.62132456 0.55888405
0.45111746 0.55702043 0.65843274
0.51387531 0.55299633 0.57465747
0.32573235 0.44458516 0.64160369
0.31117757 0.37712764 0.54738358
0.32795097 0.44422792 0.56792627
0.20469942 0.53658042 0.36074899
0.13964892 0.56471004 0.59670809
0.40189132 0.40839880 0.36060215
0.52612949 0.34630098 0.55090511
0.28894346 0.64461644 0.52457630
0.45953867 0.55719068 0.58580021
0.41877413 0.45659431 0.53534595
0.26318152 0.52440158 0.52651219
0.24539081 0.49065297 0.42335588
0.19868794 0.51188860 0.59541657
0.42710124 0.46939564 0.42565428
0.45769629 0.36628045 0.56983770
position of ions in cartesian coordinates (Angst):
13.77222280 6.93182415 8.90591025
14.23258700 6.87422445 9.83295660
14.54872800 6.73902945 8.24995440
3.03540660 7.75317255 5.51371005
4.16255220 9.14537085 5.51714805
4.42903140 7.78311840 4.39690425
2.22921240 8.22126105 9.86161635
3.01591900 9.55143375 8.97074820
2.14843880 8.26044480 8.07866445
8.40536680 6.44767515 4.42299285
8.39116080 5.09465340 5.59281045
6.93209340 6.12954270 5.39369445
10.70609540 4.16446290 8.58431610
10.68398660 5.23379430 7.17991425
11.24935160 5.88072045 8.73318375
4.95631600 10.33474695 7.56839850
6.11159440 9.99449835 8.86635960
6.60785840 9.83053590 7.16409345
8.83646200 9.31986840 8.38326075
9.02234920 8.35530645 9.87649110
10.27750620 8.29494495 8.61986205
6.51464700 6.66877740 9.62405535
6.22355140 5.65691460 8.21075370
6.55901940 6.66341880 8.51889405
4.09398840 8.04870630 5.41123485
2.79297840 8.47065060 8.95062135
8.03782640 6.12598200 5.40903225
10.52258980 5.19451470 8.26357665
5.77886920 9.66924660 7.86864450
9.19077340 8.35786020 8.78700315
8.37548260 6.84891465 8.03018925
5.26363040 7.86602370 7.89768285
4.90781620 7.35979455 6.35033820
3.97375880 7.67832900 8.93124855
8.54202480 7.04093460 6.38481420
9.15392580 5.49420675 8.54756550
--------------------------------------------------------------------------------------------------------
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 541240. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4084. 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 2550
Maximum index for augmentation-charges 2262 (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) : 0.6889629E+03 (-0.2068852E+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 = 5733.81635669
-Hartree energ DENC = -8298.69030833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.07158349
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02044299
eigenvalues EBANDS = -543.41378879
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.96288864 eV
energy without entropy = 688.94244566 energy(sigma->0) = 688.95607432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5853084E+03 (-0.5274091E+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 = 5733.81635669
-Hartree energ DENC = -8298.69030833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.07158349
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00485704
eigenvalues EBANDS = -1128.69686978
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.65450763 eV
energy without entropy = 103.65936467 energy(sigma->0) = 103.65612665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2498768E+03 (-0.2478666E+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 = 5733.81635669
-Hartree energ DENC = -8298.69030833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.07158349
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00677069
eigenvalues EBANDS = -1378.58525633
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.22225119 eV
energy without entropy = -146.22902188 energy(sigma->0) = -146.22450809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2295170E+02 (-0.2280940E+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 = 5733.81635669
-Hartree energ DENC = -8298.69030833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.07158349
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01296689
eigenvalues EBANDS = -1401.54315451
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.17395317 eV
energy without entropy = -169.18692006 energy(sigma->0) = -169.17827546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4990805E+00 (-0.4978654E+00)
number of electron 86.9999988 magnetization 30.9695109
augmentation part 4.2654522 magnetization 30.1107702
Broyden mixing:
rms(total) = 0.41811E+01 rms(broyden)= 0.41783E+01
rms(prec ) = 0.43531E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8298.69030833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.07158349
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01358605
eigenvalues EBANDS = -1402.04285412
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.67303363 eV
energy without entropy = -169.68661967 energy(sigma->0) = -169.67756231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.9966851E+02 (-0.2437157E+02)
number of electron 86.9999990 magnetization 26.4529522
augmentation part 3.8665224 magnetization 25.1483749
Broyden mixing:
rms(total) = 0.20358E+01 rms(broyden)= 0.20347E+01
rms(prec ) = 0.21201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8501.40608338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.21472171
PAW double counting = 4235.99127899 -4215.51692168
entropy T*S EENTRO = 0.01858551
eigenvalues EBANDS = -1194.55070473
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.00452508 eV
energy without entropy = -70.02311059 energy(sigma->0) = -70.01072025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4985360E+02 (-0.4008042E+01)
number of electron 86.9999991 magnetization 22.4377386
augmentation part 3.5928336 magnetization 21.2003563
Broyden mixing:
rms(total) = 0.12889E+01 rms(broyden)= 0.12886E+01
rms(prec ) = 0.13276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
1.0526 0.7804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8607.21306158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.63804433
PAW double counting = 5747.50271227 -5727.77638374
entropy T*S EENTRO = 0.01690418
eigenvalues EBANDS = -1102.27094194
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.85812797 eV
energy without entropy = -119.87503216 energy(sigma->0) = -119.86376270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1515029E+02 (-0.6568950E+00)
number of electron 86.9999991 magnetization 16.8524374
augmentation part 3.5761143 magnetization 15.6880077
Broyden mixing:
rms(total) = 0.82437E+00 rms(broyden)= 0.82430E+00
rms(prec ) = 0.84845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
1.7365 1.1155 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8648.25573333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.79881580
PAW double counting = 6662.19924409 -6642.35880076
entropy T*S EENTRO = 0.01959332
eigenvalues EBANDS = -1067.65613871
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.00842109 eV
energy without entropy = -135.02801441 energy(sigma->0) = -135.01495220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2967792E+02 (-0.1314144E+01)
number of electron 86.9999991 magnetization 13.7443625
augmentation part 3.5889788 magnetization 12.6396123
Broyden mixing:
rms(total) = 0.40930E+00 rms(broyden)= 0.40913E+00
rms(prec ) = 0.41992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
2.2056 1.3246 0.7600 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8686.21532984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.92254554
PAW double counting = 7490.30291228 -7470.29450876
entropy T*S EENTRO = 0.02731817
eigenvalues EBANDS = -1038.67387828
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.68634239 eV
energy without entropy = -164.71366056 energy(sigma->0) = -164.69544845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1178568E+02 (-0.5746024E+00)
number of electron 86.9999991 magnetization 10.1524879
augmentation part 3.5626793 magnetization 9.0673955
Broyden mixing:
rms(total) = 0.31232E+00 rms(broyden)= 0.31220E+00
rms(prec ) = 0.32170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
1.9276 1.9276 0.8427 0.8427 0.6223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8700.29300884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.16768142
PAW double counting = 7634.88333421 -7614.82258940
entropy T*S EENTRO = 0.03445000
eigenvalues EBANDS = -1028.68648334
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.47201745 eV
energy without entropy = -176.50646745 energy(sigma->0) = -176.48350078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.7549523E+01 (-0.3797627E+00)
number of electron 86.9999991 magnetization 6.3122374
augmentation part 3.5396386 magnetization 5.2800946
Broyden mixing:
rms(total) = 0.20802E+00 rms(broyden)= 0.20792E+00
rms(prec ) = 0.21383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
2.6027 2.6027 1.1768 0.8647 0.7125 0.6060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8702.22555842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.28911392
PAW double counting = 7528.57290876 -7508.43162132
entropy T*S EENTRO = 0.03181759
eigenvalues EBANDS = -1028.50279935
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02154031 eV
energy without entropy = -184.05335790 energy(sigma->0) = -184.03214617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4333902E+01 (-0.2293284E+00)
number of electron 86.9999991 magnetization 4.9310207
augmentation part 3.5340635 magnetization 3.9551567
Broyden mixing:
rms(total) = 0.13637E+00 rms(broyden)= 0.13625E+00
rms(prec ) = 0.14133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
3.1150 2.4608 1.2625 0.7901 0.7901 0.6347 0.7529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8704.64632623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.71331673
PAW double counting = 7450.33795787 -7430.11454060
entropy T*S EENTRO = 0.03061664
eigenvalues EBANDS = -1026.92106526
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.35544234 eV
energy without entropy = -188.38605898 energy(sigma->0) = -188.36564789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1029219E+01 (-0.2488132E-01)
number of electron 86.9999991 magnetization 3.2703609
augmentation part 3.5287354 magnetization 2.2968633
Broyden mixing:
rms(total) = 0.89109E-01 rms(broyden)= 0.89080E-01
rms(prec ) = 0.93023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
4.3397 2.2981 1.3326 0.8528 0.8528 0.9060 0.6203 0.7275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8706.58917860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.83733601
PAW double counting = 7428.77043880 -7408.55397295
entropy T*S EENTRO = 0.03544617
eigenvalues EBANDS = -1025.12932955
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.38466162 eV
energy without entropy = -189.42010780 energy(sigma->0) = -189.39647701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1044021E+01 (-0.2108893E-01)
number of electron 86.9999991 magnetization 2.6771390
augmentation part 3.5358414 magnetization 1.7312491
Broyden mixing:
rms(total) = 0.66725E-01 rms(broyden)= 0.66634E-01
rms(prec ) = 0.70865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
4.6863 2.0613 1.8182 0.9623 0.9623 0.7443 0.7443 0.6194 0.6929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8706.11985618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.71426821
PAW double counting = 7381.15190855 -7360.92272295
entropy T*S EENTRO = 0.03543644
eigenvalues EBANDS = -1025.53231518
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.42868261 eV
energy without entropy = -190.46411905 energy(sigma->0) = -190.44049476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3394683E+00 (-0.4184711E-02)
number of electron 86.9999991 magnetization 1.8759832
augmentation part 3.5340052 magnetization 0.9496112
Broyden mixing:
rms(total) = 0.42441E-01 rms(broyden)= 0.42401E-01
rms(prec ) = 0.44925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
5.4044 2.0251 2.0251 1.1313 0.9585 0.9585 0.7463 0.7463 0.6211 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8707.19206681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.42604382
PAW double counting = 7382.09413858 -7361.88109576
entropy T*S EENTRO = 0.03618218
eigenvalues EBANDS = -1024.49595140
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.76815089 eV
energy without entropy = -190.80433307 energy(sigma->0) = -190.78021161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5887368E+00 (-0.3710307E-02)
number of electron 86.9999991 magnetization 1.4194555
augmentation part 3.5309415 magnetization 0.5080901
Broyden mixing:
rms(total) = 0.27254E-01 rms(broyden)= 0.27231E-01
rms(prec ) = 0.29041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
5.8938 2.3543 2.3543 1.2998 1.1127 0.7392 0.7392 0.8607 0.7944 0.6236
0.6614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8707.01303627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.79245421
PAW double counting = 7366.75985433 -7346.55080723
entropy T*S EENTRO = 0.03627334
eigenvalues EBANDS = -1024.62622457
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.35688769 eV
energy without entropy = -191.39316103 energy(sigma->0) = -191.36897880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3572312E+00 (-0.1249623E-02)
number of electron 86.9999991 magnetization 1.2025665
augmentation part 3.5288878 magnetization 0.3038675
Broyden mixing:
rms(total) = 0.15532E-01 rms(broyden)= 0.15495E-01
rms(prec ) = 0.16821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
6.3173 2.5389 2.5389 1.3617 1.0292 1.0292 0.7137 0.7137 0.9039 0.7605
0.6315 0.6315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8707.09519939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.44985703
PAW double counting = 7375.33897065 -7355.13258279
entropy T*S EENTRO = 0.03669771
eigenvalues EBANDS = -1024.55646061
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.71411890 eV
energy without entropy = -191.75081660 energy(sigma->0) = -191.72635147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1921635E+00 (-0.3532599E-03)
number of electron 86.9999991 magnetization 1.0536924
augmentation part 3.5303882 magnetization 0.1627110
Broyden mixing:
rms(total) = 0.92819E-02 rms(broyden)= 0.92675E-02
rms(prec ) = 0.10207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6372
6.6904 2.9646 2.3622 1.4344 1.4344 1.2567 0.7243 0.7243 0.8535 0.8535
0.7191 0.6213 0.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8706.66637484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23239779
PAW double counting = 7376.21170578 -7356.00218997
entropy T*S EENTRO = 0.03670722
eigenvalues EBANDS = -1024.96312685
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90628238 eV
energy without entropy = -191.94298960 energy(sigma->0) = -191.91851812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1477497E+00 (-0.2691439E-03)
number of electron 86.9999991 magnetization 1.0163157
augmentation part 3.5314301 magnetization 0.1289623
Broyden mixing:
rms(total) = 0.58956E-02 rms(broyden)= 0.58841E-02
rms(prec ) = 0.66366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6335
6.8553 3.4188 2.0995 2.0995 1.4273 0.9695 0.9695 0.7120 0.7120 0.8334
0.8334 0.6596 0.6596 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8706.19513729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.06243022
PAW double counting = 7379.86024297 -7359.64690679
entropy T*S EENTRO = 0.03659378
eigenvalues EBANDS = -1025.41585348
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.05403209 eV
energy without entropy = -192.09062588 energy(sigma->0) = -192.06623002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5918891E-01 (-0.6843931E-04)
number of electron 86.9999991 magnetization 1.0031364
augmentation part 3.5305490 magnetization 0.1164631
Broyden mixing:
rms(total) = 0.28298E-02 rms(broyden)= 0.28253E-02
rms(prec ) = 0.34648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
6.9667 3.6543 2.1860 2.1860 1.4633 1.0511 1.0511 0.7209 0.7209 0.9149
0.9149 0.7528 0.6870 0.6243 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8706.17353720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00973299
PAW double counting = 7384.09162202 -7363.87861495
entropy T*S EENTRO = 0.03663690
eigenvalues EBANDS = -1025.44365927
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.11322101 eV
energy without entropy = -192.14985791 energy(sigma->0) = -192.12543331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1137456E-01 (-0.2840049E-04)
number of electron 86.9999991 magnetization 0.9972623
augmentation part 3.5299856 magnetization 0.1106044
Broyden mixing:
rms(total) = 0.17870E-02 rms(broyden)= 0.17828E-02
rms(prec ) = 0.23021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
7.0152 3.7673 2.3029 2.3029 1.2491 1.2491 0.9918 0.9918 0.7217 0.7217
0.8779 0.8779 0.8097 0.6749 0.6210 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8706.11171096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99873478
PAW double counting = 7384.63711228 -7364.42431339
entropy T*S EENTRO = 0.03670774
eigenvalues EBANDS = -1025.50572452
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12459557 eV
energy without entropy = -192.16130331 energy(sigma->0) = -192.13683148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3645231E-02 (-0.8198458E-05)
number of electron 86.9999991 magnetization 0.9949819
augmentation part 3.5301031 magnetization 0.1078003
Broyden mixing:
rms(total) = 0.10467E-02 rms(broyden)= 0.10460E-02
rms(prec ) = 0.15012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6188
7.0408 3.9360 2.3596 2.3596 1.4665 1.4665 1.0128 1.0128 0.7218 0.7218
1.0261 0.8793 0.8793 0.7333 0.6658 0.6185 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8706.00946246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99135843
PAW double counting = 7384.00677702 -7363.79369017
entropy T*S EENTRO = 0.03671543
eigenvalues EBANDS = -1025.60453753
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12824080 eV
energy without entropy = -192.16495622 energy(sigma->0) = -192.14047927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1197979E-02 (-0.6965828E-05)
number of electron 86.9999991 magnetization 0.9945164
augmentation part 3.5302376 magnetization 0.1069219
Broyden mixing:
rms(total) = 0.56579E-03 rms(broyden)= 0.56467E-03
rms(prec ) = 0.94174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
7.0631 4.0793 2.4636 2.4636 1.5338 1.5338 1.0376 1.0376 1.1834 0.7233
0.7233 0.8449 0.8449 0.8338 0.7295 0.6514 0.6188 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8705.93792232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98841439
PAW double counting = 7383.75708417 -7363.54410022
entropy T*S EENTRO = 0.03671430
eigenvalues EBANDS = -1025.67422760
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12943878 eV
energy without entropy = -192.16615307 energy(sigma->0) = -192.14167688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2509955E-03 (-0.1534363E-05)
number of electron 86.9999991 magnetization 0.9955943
augmentation part 3.5302475 magnetization 0.1077466
Broyden mixing:
rms(total) = 0.42414E-03 rms(broyden)= 0.42355E-03
rms(prec ) = 0.72429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
7.0653 4.1700 2.5454 2.5454 1.6757 1.6757 1.0494 1.0494 1.1109 1.1109
0.7222 0.7222 0.9007 0.9007 0.7628 0.6961 0.6529 0.6147 0.6147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8705.90172680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98686767
PAW double counting = 7383.42115843 -7363.20828594
entropy T*S EENTRO = 0.03672034
eigenvalues EBANDS = -1025.70902196
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12968977 eV
energy without entropy = -192.16641011 energy(sigma->0) = -192.14192989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.5212447E-03 (-0.2712622E-05)
number of electron 86.9999991 magnetization 0.9964784
augmentation part 3.5302563 magnetization 0.1082645
Broyden mixing:
rms(total) = 0.28184E-03 rms(broyden)= 0.28060E-03
rms(prec ) = 0.44270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
7.0677 4.3145 2.7182 2.3814 2.3814 1.4823 1.3273 1.3273 1.0310 1.0310
0.7228 0.7228 0.8926 0.8926 0.8475 0.7592 0.6932 0.6411 0.6160 0.6160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8705.85836229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98498758
PAW double counting = 7383.00195529 -7362.78929921
entropy T*S EENTRO = 0.03672884
eigenvalues EBANDS = -1025.75081973
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13021102 eV
energy without entropy = -192.16693986 energy(sigma->0) = -192.14245396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3085512E-03 (-0.6488474E-06)
number of electron 87.0107784 magnetization 0.9964744
augmentation part 3.5295171 magnetization 0.0966776
Broyden mixing:
rms(total) = 0.50702E-02 rms(broyden)= 0.50659E-02
rms(prec ) = 0.56003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
7.0675 4.3141 2.7192 2.3814 2.3814 1.4861 1.3253 1.3253 1.0311 1.0311
0.7228 0.7228 0.8928 0.8928 0.8453 0.7605 0.6930 0.6411 0.6160 0.6160
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8705.84951511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98459629
PAW double counting = 7383.01991046 -7362.80735784
entropy T*S EENTRO = 0.03672881
eigenvalues EBANDS = -1025.75948068
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13051957 eV
energy without entropy = -192.16724838 energy(sigma->0) = -192.14276251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1484691E+07 (-0.1484838E+07)
number of electron 87.3375939 magnetization 0.9891044
augmentation part 0.3137987 magnetization -37.6209554
Broyden mixing:
rms(total) = 0.10729E+03 rms(broyden)= 0.10729E+03
rms(prec ) = 0.10737E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
7.0680 4.3125 2.7240 2.3600 2.3600 1.4859 1.3246 1.3246 1.0307 1.0307
0.7227 0.7227 0.8972 0.8972 0.8451 0.7590 0.7011 0.6412 0.6151 0.6151
0.0000 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8705.84922366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98773004
PAW double counting = 7383.01938680 -7362.80683554
entropy T*S EENTRO = -0.03244395
eigenvalues EBANDS = -1485716.67662315
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1484883.11341096 eV
energy without entropy = -1484883.08096701 energy(sigma->0) = -1484883.10259631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1274582E+07 (-0.1696007E+06)
number of electron 88.1789427 magnetization 0.9865532
augmentation part 0.5518560 magnetization -27.6165354
Broyden mixing:
rms(total) = 0.11277E+03 rms(broyden)= 0.11277E+03
rms(prec ) = 0.11283E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
7.0680 4.3124 2.7244 2.3602 2.3602 1.4855 1.3251 1.3251 1.0306 1.0306
0.7227 0.7227 0.8974 0.8974 0.8442 0.7581 0.7016 0.6414 0.6150 0.6150
0.0009 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8705.91284846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49801978
PAW double counting = 7396.47114461 -7376.25592203
entropy T*S EENTRO = -0.04115213
eigenvalues EBANDS = -211135.87339746
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210300.86955720 eV
energy without entropy = -210300.82840507 energy(sigma->0) = -210300.85583982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6022521E+06 (-0.7233417E+06)
number of electron 87.5109048 magnetization 0.9715862
augmentation part -0.1841575 magnetization -52.7284848
Broyden mixing:
rms(total) = 0.13521E+03 rms(broyden)= 0.13521E+03
rms(prec ) = 0.13530E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
7.0680 4.3125 2.7251 2.3604 2.3604 1.4839 1.3257 1.3257 1.0306 1.0306
0.7227 0.7227 0.8972 0.8972 0.8448 0.7579 0.7016 0.6415 0.6150 0.6150
0.0009 0.0000 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8705.95078415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.41587261
PAW double counting = 7399.71371395 -7379.49806114
entropy T*S EENTRO = -0.03398624
eigenvalues EBANDS = -813387.82202961
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -812552.93067608 eV
energy without entropy = -812552.89668983 energy(sigma->0) = -812552.91934733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2069443E+06 (-0.1016668E+07)
number of electron 87.1798962 magnetization 0.9717716
augmentation part -1.0435978 magnetization -61.0156097
Broyden mixing:
rms(total) = 0.16566E+03 rms(broyden)= 0.16566E+03
rms(prec ) = 0.16575E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
7.0680 4.3126 2.7250 2.3607 2.3607 1.4835 1.3258 1.3258 1.0306 1.0306
0.7227 0.7227 0.8971 0.8971 0.8450 0.7576 0.7016 0.6415 0.6149 0.6149
0.0009 0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5733.81635669
-Hartree energ DENC = -8706.14360281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.32612460
PAW double counting = 7397.83540716 -7377.62124011
entropy T*S EENTRO = -0.04933468
eigenvalues EBANDS = -1020331.83978265
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1019497.24783000 eV
energy without entropy = -1019497.19849532 energy(sigma->0) = -1019497.23138511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 13 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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