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 2024.09.16 19:55:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
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 = 3
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 0.634 0.357 0.503- 3 1.04 2 1.05
2 0.662 0.359 0.561- 1 1.05
3 0.646 0.292 0.485- 1 1.04
4 0.312 0.755 0.617- 25 1.10
5 0.234 0.713 0.650- 25 1.11
6 0.310 0.681 0.719- 25 1.09
7 0.285 0.762 0.355- 26 1.11
8 0.237 0.831 0.435- 26 1.13
9 0.327 0.852 0.419- 26 1.11
10 0.231 0.354 0.633- 27 1.09
11 0.297 0.341 0.564- 27 1.12
12 0.295 0.459 0.615- 27 1.12
13 0.323 0.203 0.477- 28 1.12
14 0.243 0.248 0.515- 28 1.16
15 0.250 0.219 0.398- 28 1.11
16 0.180 0.723 0.549- 29 1.10
17 0.167 0.665 0.439- 29 1.10
18 0.172 0.598 0.548- 29 1.11
19 0.160 0.470 0.428- 30 1.10
20 0.210 0.419 0.332- 30 1.08
21 0.169 0.349 0.426- 30 1.10
22 0.288 0.546 0.378- 24 1.13
23 0.340 0.525 0.487- 24 1.11
24 0.291 0.530 0.452- 23 1.11 22 1.13 32 1.86 31 1.88
25 0.288 0.699 0.654- 6 1.09 4 1.10 5 1.11 33 1.44
26 0.287 0.801 0.418- 9 1.11 7 1.11 8 1.13 34 1.47
27 0.269 0.394 0.600- 10 1.09 11 1.12 12 1.12 35 1.55 31 2.06
28 0.280 0.244 0.455- 15 1.11 13 1.12 14 1.16 36 1.45
29 0.180 0.660 0.510- 17 1.10 16 1.10 18 1.11 32 1.85
30 0.182 0.412 0.394- 20 1.08 19 1.10 21 1.10 31 1.77
31 0.251 0.418 0.467- 35 1.72 30 1.77 36 1.81 24 1.88 27 2.06
32 0.271 0.640 0.505- 33 1.64 34 1.69 29 1.85 24 1.86
33 0.303 0.621 0.603- 25 1.44 32 1.64
34 0.311 0.737 0.484- 26 1.47 32 1.69
35 0.201 0.421 0.560- 27 1.55 31 1.72
36 0.305 0.330 0.427- 28 1.45 31 1.81
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)
0.633577170 0.356748490 0.503081040
0.662188670 0.359204200 0.561453530
0.645935470 0.291735540 0.484832840
0.311705200 0.754698020 0.617421240
0.233992980 0.712677220 0.649914630
0.309927340 0.681023580 0.718784790
0.285073880 0.761807080 0.355003080
0.236724490 0.830757890 0.435479840
0.327393510 0.852251300 0.419073500
0.230763680 0.353694350 0.633038720
0.296914320 0.341164630 0.563707370
0.294862790 0.459144730 0.615448990
0.323417410 0.202894780 0.477372400
0.243312380 0.247688590 0.515474910
0.249655850 0.219112380 0.397540430
0.180405250 0.722922700 0.548956030
0.167211770 0.664580250 0.439111540
0.172349600 0.597886170 0.547906880
0.160373820 0.470283820 0.428231580
0.209563380 0.418919280 0.332277300
0.168982050 0.348508010 0.425504310
0.287507150 0.545536580 0.378438960
0.339539200 0.524768700 0.487217880
0.290917560 0.530261370 0.451962550
0.288411520 0.699405420 0.654458050
0.287167850 0.801019240 0.418028490
0.268993890 0.394347000 0.600276890
0.279653170 0.243818950 0.454920950
0.180304030 0.660478430 0.510073770
0.181639130 0.412328520 0.393769970
0.250707750 0.417799580 0.467292570
0.271300310 0.639668010 0.504587140
0.303341230 0.620756600 0.603349260
0.311039370 0.736856140 0.484480930
0.200561080 0.420719620 0.560425400
0.305155140 0.329727360 0.427341960
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: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 81
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 = 200; 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 37
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 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.63357717 0.35674849 0.50308104
0.66218867 0.35920420 0.56145353
0.64593547 0.29173554 0.48483284
0.31170520 0.75469802 0.61742124
0.23399298 0.71267722 0.64991463
0.30992734 0.68102358 0.71878479
0.28507388 0.76180708 0.35500308
0.23672449 0.83075789 0.43547984
0.32739351 0.85225130 0.41907350
0.23076368 0.35369435 0.63303872
0.29691432 0.34116463 0.56370737
0.29486279 0.45914473 0.61544899
0.32341741 0.20289478 0.47737240
0.24331238 0.24768859 0.51547491
0.24965585 0.21911238 0.39754043
0.18040525 0.72292270 0.54895603
0.16721177 0.66458025 0.43911154
0.17234960 0.59788617 0.54790688
0.16037382 0.47028382 0.42823158
0.20956338 0.41891928 0.33227730
0.16898205 0.34850801 0.42550431
0.28750715 0.54553658 0.37843896
0.33953920 0.52476870 0.48721788
0.29091756 0.53026137 0.45196255
0.28841152 0.69940542 0.65445805
0.28716785 0.80101924 0.41802849
0.26899389 0.39434700 0.60027689
0.27965317 0.24381895 0.45492095
0.18030403 0.66047843 0.51007377
0.18163913 0.41232852 0.39376997
0.25070775 0.41779958 0.46729257
0.27130031 0.63966801 0.50458714
0.30334123 0.62075660 0.60334926
0.31103937 0.73685614 0.48448093
0.20056108 0.42071962 0.56042540
0.30515514 0.32972736 0.42734196
position of ions in cartesian coordinates (Angst):
12.67154340 5.35122735 7.54621560
13.24377340 5.38806300 8.42180295
12.91870940 4.37603310 7.27249260
6.23410400 11.32047030 9.26131860
4.67985960 10.69015830 9.74871945
6.19854680 10.21535370 10.78177185
5.70147760 11.42710620 5.32504620
4.73448980 12.46136835 6.53219760
6.54787020 12.78376950 6.28610250
4.61527360 5.30541525 9.49558080
5.93828640 5.11746945 8.45561055
5.89725580 6.88717095 9.23173485
6.46834820 3.04342170 7.16058600
4.86624760 3.71532885 7.73212365
4.99311700 3.28668570 5.96310645
3.60810500 10.84384050 8.23434045
3.34423540 9.96870375 6.58667310
3.44699200 8.96829255 8.21860320
3.20747640 7.05425730 6.42347370
4.19126760 6.28378920 4.98415950
3.37964100 5.22762015 6.38256465
5.75014300 8.18304870 5.67658440
6.79078400 7.87153050 7.30826820
5.81835120 7.95392055 6.77943825
5.76823040 10.49108130 9.81687075
5.74335700 12.01528860 6.27042735
5.37987780 5.91520500 9.00415335
5.59306340 3.65728425 6.82381425
3.60608060 9.90717645 7.65110655
3.63278260 6.18492780 5.90654955
5.01415500 6.26699370 7.00938855
5.42600620 9.59502015 7.56880710
6.06682460 9.31134900 9.05023890
6.22078740 11.05284210 7.26721395
4.01122160 6.31079430 8.40638100
6.10310280 4.94591040 6.41012940
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 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 889736. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4065. kBytes
fftplans : 59758. kBytes
grid : 228003. kBytes
one-center: 221. kBytes
wavefun : 567689. 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 2528
Maximum index for augmentation-charges 1510 (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 : 3168
total energy-change (2. order) : 0.6582619E+03 (-0.2112987E+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 = 6180.45271809
-Hartree energ DENC = -8746.00030675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.34393608
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00552727
eigenvalues EBANDS = -574.68752871
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.26189404 eV
energy without entropy = 658.26742131 energy(sigma->0) = 658.26373647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.5668469E+03 (-0.5141034E+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 = 6180.45271809
-Hartree energ DENC = -8746.00030675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.34393608
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00642772
eigenvalues EBANDS = -1141.54637351
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 91.41500423 eV
energy without entropy = 91.40857652 energy(sigma->0) = 91.41286166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3762
total energy-change (2. order) :-0.2335981E+03 (-0.2315269E+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 = 6180.45271809
-Hartree energ DENC = -8746.00030675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.34393608
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00468054
eigenvalues EBANDS = -1375.14270884
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.18307828 eV
energy without entropy = -142.18775881 energy(sigma->0) = -142.18463845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.2014699E+02 (-0.2001700E+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 = 6180.45271809
-Hartree energ DENC = -8746.00030675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.34393608
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01362728
eigenvalues EBANDS = -1395.29864773
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.33007042 eV
energy without entropy = -162.34369770 energy(sigma->0) = -162.33461285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3789
total energy-change (2. order) :-0.3963425E+00 (-0.3954534E+00)
number of electron 87.0000088 magnetization 30.9695109
augmentation part 4.1076367 magnetization 30.1015982
Broyden mixing:
rms(total) = 0.41669E+01 rms(broyden)= 0.41644E+01
rms(prec ) = 0.43340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -8746.00030675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.34393608
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01365764
eigenvalues EBANDS = -1395.69502057
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.72641290 eV
energy without entropy = -162.74007054 energy(sigma->0) = -162.73096545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) : 0.9419724E+02 (-0.2348002E+02)
number of electron 87.0000080 magnetization 26.3949071
augmentation part 3.7053496 magnetization 25.0935532
Broyden mixing:
rms(total) = 0.20291E+01 rms(broyden)= 0.20280E+01
rms(prec ) = 0.21112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -8938.22207335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.50895416
PAW double counting = 4193.68702818 -4173.00899907
entropy T*S EENTRO = 0.00619847
eigenvalues EBANDS = -1199.38124267
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.52917438 eV
energy without entropy = -68.53537285 energy(sigma->0) = -68.53124053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) :-0.4889678E+02 (-0.4091523E+01)
number of electron 87.0000075 magnetization 22.4405244
augmentation part 3.4403139 magnetization 21.2233307
Broyden mixing:
rms(total) = 0.12900E+01 rms(broyden)= 0.12897E+01
rms(prec ) = 0.13270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
1.0552 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9043.44464330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.55918129
PAW double counting = 5688.29547388 -5668.24771808
entropy T*S EENTRO = 0.00583032
eigenvalues EBANDS = -1107.47503468
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.42595068 eV
energy without entropy = -117.43178100 energy(sigma->0) = -117.42789412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.1425498E+02 (-0.6740914E+00)
number of electron 87.0000076 magnetization 16.9939986
augmentation part 3.4414514 magnetization 15.8558230
Broyden mixing:
rms(total) = 0.84744E+00 rms(broyden)= 0.84736E+00
rms(prec ) = 0.87017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.6781 1.1222 0.6495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9082.37165198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.14205527
PAW double counting = 6535.33805057 -6515.12080790
entropy T*S EENTRO = 0.00580696
eigenvalues EBANDS = -1074.55534396
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.68093114 eV
energy without entropy = -131.68673810 energy(sigma->0) = -131.68286679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) :-0.2557439E+02 (-0.1172012E+01)
number of electron 87.0000077 magnetization 13.6029120
augmentation part 3.4690169 magnetization 12.5493081
Broyden mixing:
rms(total) = 0.44428E+00 rms(broyden)= 0.44417E+00
rms(prec ) = 0.45372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
2.2176 1.2929 0.7888 0.6680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9118.43639366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.43007753
PAW double counting = 7302.48840169 -7282.07654531
entropy T*S EENTRO = 0.00679823
eigenvalues EBANDS = -1046.54861994
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.25532156 eV
energy without entropy = -157.26211979 energy(sigma->0) = -157.25758764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) :-0.1175153E+02 (-0.5692216E+00)
number of electron 87.0000076 magnetization 9.9793207
augmentation part 3.4318419 magnetization 8.9586102
Broyden mixing:
rms(total) = 0.33777E+00 rms(broyden)= 0.33768E+00
rms(prec ) = 0.34512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
1.9422 1.9422 0.8556 0.8556 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9135.11850027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.76383993
PAW double counting = 7489.21294823 -7468.76279316
entropy T*S EENTRO = 0.00991398
eigenvalues EBANDS = -1033.99322043
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.00685182 eV
energy without entropy = -169.01676580 energy(sigma->0) = -169.01015648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.7304745E+01 (-0.3311136E+00)
number of electron 87.0000076 magnetization 5.8940111
augmentation part 3.4069457 magnetization 4.9073345
Broyden mixing:
rms(total) = 0.22840E+00 rms(broyden)= 0.22834E+00
rms(prec ) = 0.23276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
2.9073 2.4095 1.1576 0.9125 0.7288 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9136.51254594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.19693179
PAW double counting = 7408.43910952 -7387.90551824
entropy T*S EENTRO = 0.01078376
eigenvalues EBANDS = -1034.42131779
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.31159700 eV
energy without entropy = -176.32238076 energy(sigma->0) = -176.31519159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.5097793E+01 (-0.2400178E+00)
number of electron 87.0000076 magnetization 3.9300566
augmentation part 3.4069665 magnetization 2.9489304
Broyden mixing:
rms(total) = 0.13035E+00 rms(broyden)= 0.13030E+00
rms(prec ) = 0.13403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
3.8506 2.2823 1.3809 0.9187 0.9187 0.6210 0.7003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9136.42188628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.98814564
PAW double counting = 7327.72324908 -7307.09397562
entropy T*S EENTRO = 0.01290342
eigenvalues EBANDS = -1035.49878655
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.40939042 eV
energy without entropy = -181.42229384 energy(sigma->0) = -181.41369156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.1573518E+01 (-0.4569081E-01)
number of electron 87.0000076 magnetization 2.3874648
augmentation part 3.4050221 magnetization 1.4209784
Broyden mixing:
rms(total) = 0.78533E-01 rms(broyden)= 0.78514E-01
rms(prec ) = 0.81779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
5.0077 2.2843 1.4714 1.1219 0.8801 0.8801 0.6196 0.6931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9136.97926798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.60136820
PAW double counting = 7279.29323889 -7258.67755264
entropy T*S EENTRO = 0.01285690
eigenvalues EBANDS = -1035.11451181
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.98290854 eV
energy without entropy = -182.99576544 energy(sigma->0) = -182.98719417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.1158501E+01 (-0.1850620E-01)
number of electron 87.0000076 magnetization 1.7510614
augmentation part 3.4040849 magnetization 0.8027333
Broyden mixing:
rms(total) = 0.47366E-01 rms(broyden)= 0.47356E-01
rms(prec ) = 0.50227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
5.6790 2.0143 2.0143 1.1553 1.1553 0.9214 0.7619 0.6212 0.6735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9135.05793252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.35998478
PAW double counting = 7224.75600911 -7204.15024547
entropy T*S EENTRO = 0.01249329
eigenvalues EBANDS = -1036.94267911
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.14141002 eV
energy without entropy = -184.15390331 energy(sigma->0) = -184.14557445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.4840644E+00 (-0.3406837E-02)
number of electron 87.0000076 magnetization 1.3071409
augmentation part 3.4013143 magnetization 0.3721438
Broyden mixing:
rms(total) = 0.26439E-01 rms(broyden)= 0.26433E-01
rms(prec ) = 0.28844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
6.2231 2.4077 2.4077 1.3373 1.0929 0.9118 0.9118 0.7657 0.6202 0.6504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9134.20324114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.87804687
PAW double counting = 7225.48441991 -7204.88967756
entropy T*S EENTRO = 0.01216034
eigenvalues EBANDS = -1037.78814274
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.62547441 eV
energy without entropy = -184.63763475 energy(sigma->0) = -184.62952786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) :-0.4472278E+00 (-0.1905657E-02)
number of electron 87.0000076 magnetization 1.1617101
augmentation part 3.4007656 magnetization 0.2370121
Broyden mixing:
rms(total) = 0.13656E-01 rms(broyden)= 0.13649E-01
rms(prec ) = 0.15418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7291
6.5456 2.5723 2.5723 1.3897 1.1412 1.1412 0.8386 0.8386 0.7132 0.6161
0.6518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9132.51992114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.39357911
PAW double counting = 7228.26158037 -7207.67108994
entropy T*S EENTRO = 0.01193271
eigenvalues EBANDS = -1039.42974326
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.07270224 eV
energy without entropy = -185.08463496 energy(sigma->0) = -185.07667982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.2100245E+00 (-0.4723842E-03)
number of electron 87.0000076 magnetization 1.0806231
augmentation part 3.4020250 magnetization 0.1599846
Broyden mixing:
rms(total) = 0.83841E-02 rms(broyden)= 0.83794E-02
rms(prec ) = 0.97731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7456
6.7676 3.1086 2.3625 1.7016 1.3947 0.9519 0.9519 0.9314 0.8412 0.6950
0.6207 0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9131.23243822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.14378648
PAW double counting = 7230.45554404 -7209.85998683
entropy T*S EENTRO = 0.01186036
eigenvalues EBANDS = -1040.68245251
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.28272678 eV
energy without entropy = -185.29458714 energy(sigma->0) = -185.28668023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) :-0.1318633E+00 (-0.2149446E-03)
number of electron 87.0000076 magnetization 1.0490449
augmentation part 3.4021101 magnetization 0.1316803
Broyden mixing:
rms(total) = 0.47782E-02 rms(broyden)= 0.47750E-02
rms(prec ) = 0.58953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
6.8513 3.4763 2.3302 1.6594 1.6594 0.9984 0.9984 0.9275 0.9275 0.7640
0.7049 0.6200 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9130.33020140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99507791
PAW double counting = 7237.32010620 -7216.72182097
entropy T*S EENTRO = 0.01180513
eigenvalues EBANDS = -1041.57051683
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.41459006 eV
energy without entropy = -185.42639518 energy(sigma->0) = -185.41852510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.5189068E-01 (-0.9202780E-04)
number of electron 87.0000076 magnetization 1.0332666
augmentation part 3.4014873 magnetization 0.1183059
Broyden mixing:
rms(total) = 0.25210E-02 rms(broyden)= 0.25168E-02
rms(prec ) = 0.34048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7388
6.9560 3.7965 2.2666 2.2666 1.5084 1.1189 1.1189 0.9099 0.9099 0.7916
0.7916 0.6692 0.6192 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6180.45271809
-Hartree energ DENC = -9129.86830869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93974798
PAW double counting = 7241.16304914 -7220.56534284
entropy T*S EENTRO = 0.01176828
eigenvalues EBANDS = -1042.02835451
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.46648074 eV
energy without entropy = -185.47824902 energy(sigma->0) = -185.47040350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------