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 19:55:18
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 0.507 0.340 0.528- 3 0.87 2 1.04
2 0.541 0.371 0.571- 1 1.04
3 0.525 0.315 0.482- 1 0.87
4 0.351 0.768 0.490- 25 1.11
5 0.331 0.704 0.582- 25 1.12
6 0.409 0.672 0.534- 25 1.07
7 0.202 0.855 0.400- 26 1.11
8 0.249 0.858 0.515- 26 1.12
9 0.294 0.832 0.412- 26 1.15
10 0.384 0.333 0.511- 27 1.12
11 0.336 0.341 0.400- 27 1.14
12 0.360 0.447 0.468- 27 1.08
13 0.271 0.195 0.405- 28 1.13
14 0.289 0.238 0.522- 28 1.16
15 0.200 0.220 0.489- 28 1.12
16 0.254 0.726 0.610- 29 1.07
17 0.185 0.646 0.596- 29 1.10
18 0.275 0.607 0.611- 29 1.08
19 0.181 0.459 0.589- 30 1.11
20 0.144 0.401 0.490- 30 1.10
21 0.196 0.340 0.584- 30 1.12
22 0.186 0.544 0.440- 24 1.11
23 0.277 0.521 0.426- 24 1.08
24 0.234 0.525 0.470- 23 1.08 22 1.11 32 1.82 31 1.87
25 0.361 0.701 0.520- 6 1.07 4 1.11 5 1.12 33 1.45
26 0.242 0.831 0.445- 7 1.11 8 1.12 9 1.15 34 1.45
27 0.363 0.376 0.457- 12 1.08 10 1.12 11 1.14
28 0.251 0.234 0.464- 15 1.12 13 1.13 14 1.16 36 1.48
29 0.237 0.658 0.616- 16 1.07 18 1.08 17 1.10 32 1.97
30 0.164 0.396 0.558- 20 1.10 19 1.11 21 1.12 31 1.82
31 0.244 0.405 0.501- 35 1.61 36 1.71 30 1.82 24 1.87
32 0.251 0.643 0.487- 33 1.64 34 1.68 24 1.82 29 1.97
33 0.329 0.647 0.453- 25 1.45 32 1.64
34 0.218 0.741 0.453- 26 1.45 32 1.68
35 0.309 0.413 0.564- 31 1.61
36 0.241 0.322 0.423- 28 1.48 31 1.71
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)
0.506741490 0.340354070 0.528080020
0.540969020 0.370807480 0.570988950
0.524782180 0.314539720 0.481639370
0.351333940 0.767797830 0.489606400
0.330508540 0.704067470 0.581558450
0.409049190 0.672150150 0.533728740
0.201998010 0.854948210 0.400401920
0.249136700 0.857511890 0.514974510
0.293695130 0.832332130 0.411506410
0.383754500 0.332889680 0.510908000
0.335873680 0.341004450 0.399703740
0.359665170 0.446934090 0.467729830
0.270892860 0.195398660 0.404795150
0.289200490 0.238189230 0.522235000
0.199658580 0.219744910 0.489318440
0.253520620 0.725953830 0.610244770
0.185266190 0.646229210 0.596322190
0.275274270 0.607215190 0.611168230
0.180590440 0.459087800 0.589465830
0.144490540 0.400543610 0.489943060
0.196023930 0.340046630 0.584319480
0.186036800 0.544135160 0.439797320
0.277361710 0.521475610 0.426257750
0.234378220 0.524827780 0.470225250
0.361482990 0.701413270 0.519701590
0.242351710 0.831341350 0.445278380
0.363064430 0.376002480 0.456940270
0.251354880 0.233853420 0.463959120
0.237301100 0.658078200 0.615721060
0.163920710 0.395643800 0.558330380
0.243742460 0.404886120 0.501459670
0.250693550 0.643210450 0.486542820
0.328634670 0.646525050 0.453333970
0.217981390 0.740906550 0.453362330
0.309318560 0.412741280 0.563778040
0.240520730 0.322407770 0.422913290
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)
0.50674149 0.34035407 0.52808002
0.54096902 0.37080748 0.57098895
0.52478218 0.31453972 0.48163937
0.35133394 0.76779783 0.48960640
0.33050854 0.70406747 0.58155845
0.40904919 0.67215015 0.53372874
0.20199801 0.85494821 0.40040192
0.24913670 0.85751189 0.51497451
0.29369513 0.83233213 0.41150641
0.38375450 0.33288968 0.51090800
0.33587368 0.34100445 0.39970374
0.35966517 0.44693409 0.46772983
0.27089286 0.19539866 0.40479515
0.28920049 0.23818923 0.52223500
0.19965858 0.21974491 0.48931844
0.25352062 0.72595383 0.61024477
0.18526619 0.64622921 0.59632219
0.27527427 0.60721519 0.61116823
0.18059044 0.45908780 0.58946583
0.14449054 0.40054361 0.48994306
0.19602393 0.34004663 0.58431948
0.18603680 0.54413516 0.43979732
0.27736171 0.52147561 0.42625775
0.23437822 0.52482778 0.47022525
0.36148299 0.70141327 0.51970159
0.24235171 0.83134135 0.44527838
0.36306443 0.37600248 0.45694027
0.25135488 0.23385342 0.46395912
0.23730110 0.65807820 0.61572106
0.16392071 0.39564380 0.55833038
0.24374246 0.40488612 0.50145967
0.25069355 0.64321045 0.48654282
0.32863467 0.64652505 0.45333397
0.21798139 0.74090655 0.45336233
0.30931856 0.41274128 0.56377804
0.24052073 0.32240777 0.42291329
position of ions in cartesian coordinates (Angst):
10.13482980 5.10531105 7.92120030
10.81938040 5.56211220 8.56483425
10.49564360 4.71809580 7.22459055
7.02667880 11.51696745 7.34409600
6.61017080 10.56101205 8.72337675
8.18098380 10.08225225 8.00593110
4.03996020 12.82422315 6.00602880
4.98273400 12.86267835 7.72461765
5.87390260 12.48498195 6.17259615
7.67509000 4.99334520 7.66362000
6.71747360 5.11506675 5.99555610
7.19330340 6.70401135 7.01594745
5.41785720 2.93097990 6.07192725
5.78400980 3.57283845 7.83352500
3.99317160 3.29617365 7.33977660
5.07041240 10.88930745 9.15367155
3.70532380 9.69343815 8.94483285
5.50548540 9.10822785 9.16752345
3.61180880 6.88631700 8.84198745
2.88981080 6.00815415 7.34914590
3.92047860 5.10069945 8.76479220
3.72073600 8.16202740 6.59695980
5.54723420 7.82213415 6.39386625
4.68756440 7.87241670 7.05337875
7.22965980 10.52119905 7.79552385
4.84703420 12.47012025 6.67917570
7.26128860 5.64003720 6.85410405
5.02709760 3.50780130 6.95938680
4.74602200 9.87117300 9.23581590
3.27841420 5.93465700 8.37495570
4.87484920 6.07329180 7.52189505
5.01387100 9.64815675 7.29814230
6.57269340 9.69787575 6.80000955
4.35962780 11.11359825 6.80043495
6.18637120 6.19111920 8.45667060
4.81041460 4.83611655 6.34369935
--------------------------------------------------------------------------------------------------------
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 889746. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4075. 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 2541
Maximum index for augmentation-charges 1516 (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) : 0.6703954E+03 (-0.2112189E+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 = 6460.02464197
-Hartree energ DENC = -9018.35519730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.45460415
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00551531
eigenvalues EBANDS = -569.89274284
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.39542389 eV
energy without entropy = 670.38990858 energy(sigma->0) = 670.39358545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.5708817E+03 (-0.5198482E+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 = 6460.02464197
-Hartree energ DENC = -9018.35519730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.45460415
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01782980
eigenvalues EBANDS = -1140.75108823
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.51373338 eV
energy without entropy = 99.53156319 energy(sigma->0) = 99.51967665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3771
total energy-change (2. order) :-0.2371731E+03 (-0.2330145E+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 = 6460.02464197
-Hartree energ DENC = -9018.35519730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.45460415
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00005865
eigenvalues EBANDS = -1377.94206787
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.65935780 eV
energy without entropy = -137.65941645 energy(sigma->0) = -137.65937735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) :-0.1982359E+02 (-0.1964726E+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 = 6460.02464197
-Hartree energ DENC = -9018.35519730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.45460415
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04714356
eigenvalues EBANDS = -1397.71845090
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.48294304 eV
energy without entropy = -157.43579948 energy(sigma->0) = -157.46722852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.3946163E+00 (-0.3933888E+00)
number of electron 87.0000069 magnetization 30.9695110
augmentation part 4.1670326 magnetization 30.1217781
Broyden mixing:
rms(total) = 0.41775E+01 rms(broyden)= 0.41754E+01
rms(prec ) = 0.43521E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9018.35519730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.45460415
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04653489
eigenvalues EBANDS = -1398.11367585
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87755932 eV
energy without entropy = -157.83102443 energy(sigma->0) = -157.86204769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) : 0.9458343E+02 (-0.2479548E+02)
number of electron 87.0000065 magnetization 26.4683397
augmentation part 3.6969249 magnetization 25.2265012
Broyden mixing:
rms(total) = 0.21154E+01 rms(broyden)= 0.21137E+01
rms(prec ) = 0.21995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9206.50294807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.01264146
PAW double counting = 4231.86445171 -4211.31555618
entropy T*S EENTRO = 0.02448300
eigenvalues EBANDS = -1205.83008894
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.29413324 eV
energy without entropy = -63.31861624 energy(sigma->0) = -63.30229424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4488839E+02 (-0.3673475E+01)
number of electron 87.0000061 magnetization 22.3080739
augmentation part 3.4824018 magnetization 21.0690998
Broyden mixing:
rms(total) = 0.13093E+01 rms(broyden)= 0.13090E+01
rms(prec ) = 0.13506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
1.0587 0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9308.68011592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.84769435
PAW double counting = 5752.93208980 -5732.95425075
entropy T*S EENTRO = 0.00639184
eigenvalues EBANDS = -1115.78721260
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.18251949 eV
energy without entropy = -108.18891134 energy(sigma->0) = -108.18465011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.1540870E+02 (-0.8178618E+00)
number of electron 87.0000060 magnetization 17.1706389
augmentation part 3.4704010 magnetization 16.0124482
Broyden mixing:
rms(total) = 0.85159E+00 rms(broyden)= 0.85149E+00
rms(prec ) = 0.87563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.6561 1.1351 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9354.95759973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.67554089
PAW double counting = 6670.11515282 -6650.08128819
entropy T*S EENTRO = 0.00639485
eigenvalues EBANDS = -1075.80230864
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.59122422 eV
energy without entropy = -123.59761907 energy(sigma->0) = -123.59335583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.2625214E+02 (-0.1146033E+01)
number of electron 87.0000061 magnetization 13.5031893
augmentation part 3.4734727 magnetization 12.4286785
Broyden mixing:
rms(total) = 0.46437E+00 rms(broyden)= 0.46426E+00
rms(prec ) = 0.47518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.1511 1.3139 0.8107 0.6734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9394.26048090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.37161906
PAW double counting = 7408.68865205 -7388.52519373
entropy T*S EENTRO = 0.00666305
eigenvalues EBANDS = -1044.57750995
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.84336665 eV
energy without entropy = -149.85002969 energy(sigma->0) = -149.84558766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.1324731E+02 (-0.6233861E+00)
number of electron 87.0000060 magnetization 10.1347557
augmentation part 3.4568697 magnetization 9.1137570
Broyden mixing:
rms(total) = 0.34003E+00 rms(broyden)= 0.33996E+00
rms(prec ) = 0.34858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
2.1341 1.7679 0.8528 0.8528 0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9410.46222480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.49410873
PAW double counting = 7613.14282910 -7592.90036881
entropy T*S EENTRO = 0.01051488
eigenvalues EBANDS = -1032.82841967
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.09067678 eV
energy without entropy = -163.10119167 energy(sigma->0) = -163.09418174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.7244171E+01 (-0.3295623E+00)
number of electron 87.0000059 magnetization 6.1226146
augmentation part 3.4327328 magnetization 5.1375616
Broyden mixing:
rms(total) = 0.23930E+00 rms(broyden)= 0.23923E+00
rms(prec ) = 0.24626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
2.7693 2.3208 1.0566 1.0566 0.7273 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9412.64453877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.11371602
PAW double counting = 7564.77690324 -7544.45282913
entropy T*S EENTRO = 0.02890821
eigenvalues EBANDS = -1032.60989077
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.33484742 eV
energy without entropy = -170.36375563 energy(sigma->0) = -170.34448349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) :-0.5648812E+01 (-0.2812473E+00)
number of electron 87.0000060 magnetization 4.9647455
augmentation part 3.4397705 magnetization 4.0675323
Broyden mixing:
rms(total) = 0.24007E+00 rms(broyden)= 0.23953E+00
rms(prec ) = 0.25822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
3.3147 2.4502 1.1780 0.8894 0.7884 0.6210 0.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9412.36155817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.48037567
PAW double counting = 7477.56757674 -7457.14009154
entropy T*S EENTRO = -0.01850985
eigenvalues EBANDS = -1033.96433566
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.98365903 eV
energy without entropy = -175.96514919 energy(sigma->0) = -175.97748909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) :-0.7675587E+00 (-0.3233745E-01)
number of electron 87.0000060 magnetization 3.7215229
augmentation part 3.4321203 magnetization 2.7793199
Broyden mixing:
rms(total) = 0.16259E+00 rms(broyden)= 0.16254E+00
rms(prec ) = 0.17884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
4.0299 2.4646 1.1317 0.7363 0.7363 0.8951 0.7954 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9411.37113418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.78421751
PAW double counting = 7432.98987515 -7412.56405368
entropy T*S EENTRO = -0.01083326
eigenvalues EBANDS = -1035.03217307
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.75121776 eV
energy without entropy = -176.74038450 energy(sigma->0) = -176.74760667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) :-0.1236954E+01 (-0.3137840E-01)
number of electron 87.0000059 magnetization 2.8628670
augmentation part 3.4238396 magnetization 1.9120856
Broyden mixing:
rms(total) = 0.15186E+00 rms(broyden)= 0.15132E+00
rms(prec ) = 0.16224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
4.4759 2.3340 1.5488 0.9719 0.9719 0.7466 0.6237 0.5340 0.5340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9408.38548056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.58121744
PAW double counting = 7398.58810318 -7378.16540385
entropy T*S EENTRO = 0.03328763
eigenvalues EBANDS = -1038.09277982
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.98817220 eV
energy without entropy = -178.02145984 energy(sigma->0) = -177.99926808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.6286122E+00 (-0.8898740E-02)
number of electron 87.0000059 magnetization 2.1223740
augmentation part 3.4240706 magnetization 1.1453011
Broyden mixing:
rms(total) = 0.11635E+00 rms(broyden)= 0.11632E+00
rms(prec ) = 0.12693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
5.0726 2.2401 1.9001 1.1238 0.6850 0.6850 0.8060 0.8060 0.6284 0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9408.10349248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.97089238
PAW double counting = 7390.41234162 -7370.00677919
entropy T*S EENTRO = 0.03771663
eigenvalues EBANDS = -1038.38034709
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.61678436 eV
energy without entropy = -178.65450099 energy(sigma->0) = -178.62935657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) :-0.6242704E+00 (-0.8004835E-02)
number of electron 87.0000060 magnetization 1.6576744
augmentation part 3.4269473 magnetization 0.6967347
Broyden mixing:
rms(total) = 0.40779E-01 rms(broyden)= 0.40656E-01
rms(prec ) = 0.43651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
5.7031 2.0693 2.0693 1.1986 0.6760 0.6760 0.9582 0.9582 0.7855 0.6702
0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9407.12748197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.27714133
PAW double counting = 7361.73171037 -7341.33156249
entropy T*S EENTRO = 0.02144554
eigenvalues EBANDS = -1039.26519136
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.24105480 eV
energy without entropy = -179.26250034 energy(sigma->0) = -179.24820332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4614959E+00 (-0.3441433E-02)
number of electron 87.0000060 magnetization 1.3857338
augmentation part 3.4257133 magnetization 0.4446783
Broyden mixing:
rms(total) = 0.28317E-01 rms(broyden)= 0.28252E-01
rms(prec ) = 0.30709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
6.0327 2.2618 2.2618 1.3108 1.0995 0.7113 0.7113 0.7349 0.7349 0.8104
0.6202 0.6743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9406.47191930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.80116124
PAW double counting = 7356.33786633 -7335.94041655
entropy T*S EENTRO = 0.01634152
eigenvalues EBANDS = -1039.89846774
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.70255072 eV
energy without entropy = -179.71889224 energy(sigma->0) = -179.70799790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.2833155E+00 (-0.8271283E-03)
number of electron 87.0000060 magnetization 1.2252079
augmentation part 3.4241243 magnetization 0.2794609
Broyden mixing:
rms(total) = 0.19632E-01 rms(broyden)= 0.19590E-01
rms(prec ) = 0.21987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
6.2893 2.4686 2.4686 1.2858 1.0319 1.0319 1.0394 0.7035 0.7035 0.7050
0.7050 0.6926 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9405.58791158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.50310535
PAW double counting = 7361.28288756 -7340.88759792
entropy T*S EENTRO = 0.02306350
eigenvalues EBANDS = -1040.77229693
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.98586626 eV
energy without entropy = -180.00892975 energy(sigma->0) = -179.99355409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) :-0.2163671E+00 (-0.5551289E-03)
number of electron 87.0000060 magnetization 1.1138104
augmentation part 3.4256566 magnetization 0.1757513
Broyden mixing:
rms(total) = 0.10309E-01 rms(broyden)= 0.10302E-01
rms(prec ) = 0.11987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
6.5859 2.6388 2.6388 1.4975 1.3427 0.7026 0.7026 1.0317 0.8369 0.8369
0.6909 0.6909 0.6727 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6460.02464197
-Hartree energ DENC = -9404.67175472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.26155977
PAW double counting = 7366.20175140 -7345.80382684
entropy T*S EENTRO = 0.02103823
eigenvalues EBANDS = -1041.66388499
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.20223339 eV
energy without entropy = -180.22327161 energy(sigma->0) = -180.20924613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------