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 0.690 0.354 0.492- 3 1.04 2 1.04
2 0.705 0.361 0.558- 1 1.04
3 0.685 0.285 0.488- 1 1.04
4 0.293 0.751 0.641- 25 1.11
5 0.211 0.711 0.660- 25 1.11
6 0.279 0.678 0.738- 25 1.09
7 0.308 0.745 0.360- 26 1.11
8 0.246 0.813 0.416- 26 1.12
9 0.334 0.841 0.425- 26 1.10
10 0.192 0.367 0.659- 27 1.10
11 0.268 0.347 0.596- 27 1.11
12 0.257 0.457 0.637- 27 1.11
13 0.326 0.211 0.490- 28 1.11
14 0.240 0.244 0.509- 28 1.12
15 0.270 0.231 0.396- 28 1.11
16 0.166 0.721 0.528- 29 1.11
17 0.172 0.666 0.418- 29 1.11
18 0.155 0.598 0.520- 29 1.11
19 0.165 0.476 0.385- 30 1.11
20 0.229 0.426 0.305- 30 1.10
21 0.174 0.355 0.383- 30 1.11
22 0.310 0.550 0.390- 24 1.11
23 0.345 0.521 0.505- 24 1.11
24 0.301 0.534 0.462- 23 1.11 22 1.11 32 1.86 31 1.87
25 0.265 0.695 0.669- 6 1.09 4 1.11 5 1.11 33 1.44
26 0.298 0.786 0.420- 9 1.10 7 1.11 8 1.12 34 1.43
27 0.230 0.397 0.615- 10 1.10 12 1.11 11 1.11 35 1.43
28 0.285 0.252 0.464- 13 1.11 15 1.11 14 1.12 36 1.44
29 0.178 0.659 0.491- 17 1.11 16 1.11 18 1.11 32 1.85
30 0.197 0.420 0.364- 20 1.10 21 1.11 19 1.11 31 1.80
31 0.253 0.427 0.458- 35 1.67 36 1.68 30 1.80 24 1.87
32 0.268 0.637 0.514- 33 1.65 34 1.67 29 1.85 24 1.86
33 0.282 0.616 0.620- 25 1.44 32 1.65
34 0.310 0.732 0.497- 26 1.43 32 1.67
35 0.193 0.420 0.536- 27 1.43 31 1.67
36 0.308 0.343 0.461- 28 1.44 31 1.68
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)
0.690241660 0.354283730 0.491764220
0.705469390 0.361073330 0.557891380
0.685090840 0.285221230 0.488342440
0.293350500 0.751212870 0.640603650
0.211136430 0.710966170 0.659631610
0.278876780 0.677949980 0.737718470
0.308251520 0.744525170 0.359754700
0.246219380 0.813219060 0.416245580
0.334445710 0.841008820 0.424709600
0.192051770 0.366869090 0.658871500
0.268336880 0.347316590 0.596098940
0.256716160 0.457228540 0.637325930
0.326347000 0.210634850 0.489607080
0.240362810 0.244250210 0.508720790
0.269730720 0.230987730 0.395547690
0.165978200 0.720523660 0.528183820
0.172045240 0.665568280 0.418476150
0.154984710 0.597773320 0.519823360
0.164709450 0.476379990 0.384612540
0.229150690 0.425726140 0.304988330
0.174168960 0.354991450 0.382531340
0.310233520 0.549672500 0.390175000
0.345191320 0.521480490 0.505075560
0.301171770 0.533592900 0.461564130
0.264826460 0.694915540 0.669317600
0.298126980 0.785752090 0.419567130
0.229740430 0.396968520 0.614582540
0.284558190 0.251778410 0.463756820
0.178494750 0.658507700 0.491471080
0.196843980 0.419747940 0.363987610
0.252952570 0.426981240 0.457944600
0.267831110 0.637048490 0.513578290
0.281898540 0.616118170 0.619923480
0.309870670 0.732118530 0.496941960
0.193154610 0.420272760 0.535691740
0.308009680 0.342529070 0.461213090
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)
0.69024166 0.35428373 0.49176422
0.70546939 0.36107333 0.55789138
0.68509084 0.28522123 0.48834244
0.29335050 0.75121287 0.64060365
0.21113643 0.71096617 0.65963161
0.27887678 0.67794998 0.73771847
0.30825152 0.74452517 0.35975470
0.24621938 0.81321906 0.41624558
0.33444571 0.84100882 0.42470960
0.19205177 0.36686909 0.65887150
0.26833688 0.34731659 0.59609894
0.25671616 0.45722854 0.63732593
0.32634700 0.21063485 0.48960708
0.24036281 0.24425021 0.50872079
0.26973072 0.23098773 0.39554769
0.16597820 0.72052366 0.52818382
0.17204524 0.66556828 0.41847615
0.15498471 0.59777332 0.51982336
0.16470945 0.47637999 0.38461254
0.22915069 0.42572614 0.30498833
0.17416896 0.35499145 0.38253134
0.31023352 0.54967250 0.39017500
0.34519132 0.52148049 0.50507556
0.30117177 0.53359290 0.46156413
0.26482646 0.69491554 0.66931760
0.29812698 0.78575209 0.41956713
0.22974043 0.39696852 0.61458254
0.28455819 0.25177841 0.46375682
0.17849475 0.65850770 0.49147108
0.19684398 0.41974794 0.36398761
0.25295257 0.42698124 0.45794460
0.26783111 0.63704849 0.51357829
0.28189854 0.61611817 0.61992348
0.30987067 0.73211853 0.49694196
0.19315461 0.42027276 0.53569174
0.30800968 0.34252907 0.46121309
position of ions in cartesian coordinates (Angst):
13.80483320 5.31425595 7.37646330
14.10938780 5.41609995 8.36837070
13.70181680 4.27831845 7.32513660
5.86701000 11.26819305 9.60905475
4.22272860 10.66449255 9.89447415
5.57753560 10.16924970 11.06577705
6.16503040 11.16787755 5.39632050
4.92438760 12.19828590 6.24368370
6.68891420 12.61513230 6.37064400
3.84103540 5.50303635 9.88307250
5.36673760 5.20974885 8.94148410
5.13432320 6.85842810 9.55988895
6.52694000 3.15952275 7.34410620
4.80725620 3.66375315 7.63081185
5.39461440 3.46481595 5.93321535
3.31956400 10.80785490 7.92275730
3.44090480 9.98352420 6.27714225
3.09969420 8.96659980 7.79735040
3.29418900 7.14569985 5.76918810
4.58301380 6.38589210 4.57482495
3.48337920 5.32487175 5.73797010
6.20467040 8.24508750 5.85262500
6.90382640 7.82220735 7.57613340
6.02343540 8.00389350 6.92346195
5.29652920 10.42373310 10.03976400
5.96253960 11.78628135 6.29350695
4.59480860 5.95452780 9.21873810
5.69116380 3.77667615 6.95635230
3.56989500 9.87761550 7.37206620
3.93687960 6.29621910 5.45981415
5.05905140 6.40471860 6.86916900
5.35662220 9.55572735 7.70367435
5.63797080 9.24177255 9.29885220
6.19741340 10.98177795 7.45412940
3.86309220 6.30409140 8.03537610
6.16019360 5.13793605 6.91819635
--------------------------------------------------------------------------------------------------------
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 889739. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4068. 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 2533
Maximum index for augmentation-charges 1521 (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) : 0.6597148E+03 (-0.2112909E+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 = 6052.23352624
-Hartree energ DENC = -8614.59921763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.90711293
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01204376
eigenvalues EBANDS = -575.97316730
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 659.71481308 eV
energy without entropy = 659.72685684 energy(sigma->0) = 659.71882766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) :-0.5733315E+03 (-0.5193188E+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 = 6052.23352624
-Hartree energ DENC = -8614.59921763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.90711293
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00028330
eigenvalues EBANDS = -1149.31638086
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 86.38335998 eV
energy without entropy = 86.38364328 energy(sigma->0) = 86.38345441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.2335787E+03 (-0.2317581E+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 = 6052.23352624
-Hartree energ DENC = -8614.59921763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.90711293
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01661560
eigenvalues EBANDS = -1382.91195251
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.19531277 eV
energy without entropy = -147.21192837 energy(sigma->0) = -147.20085130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) :-0.2018650E+02 (-0.2008300E+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 = 6052.23352624
-Hartree energ DENC = -8614.59921763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.90711293
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02298867
eigenvalues EBANDS = -1403.10482897
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.38181616 eV
energy without entropy = -167.40480483 energy(sigma->0) = -167.38947905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3762
total energy-change (2. order) :-0.4392222E+00 (-0.4382436E+00)
number of electron 86.9999978 magnetization 30.9695109
augmentation part 4.1917855 magnetization 30.1051598
Broyden mixing:
rms(total) = 0.41833E+01 rms(broyden)= 0.41805E+01
rms(prec ) = 0.43524E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -8614.59921763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.90711293
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02288023
eigenvalues EBANDS = -1403.54394275
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.82103838 eV
energy without entropy = -167.84391861 energy(sigma->0) = -167.82866512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) : 0.9560706E+02 (-0.2362319E+02)
number of electron 86.9999980 magnetization 26.4188768
augmentation part 3.7939569 magnetization 25.1217800
Broyden mixing:
rms(total) = 0.20397E+01 rms(broyden)= 0.20386E+01
rms(prec ) = 0.21232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -8812.68711948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.66609934
PAW double counting = 4252.40863414 -4231.85823985
entropy T*S EENTRO = 0.01415263
eigenvalues EBANDS = -1201.41926855
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.21397372 eV
energy without entropy = -72.22812635 energy(sigma->0) = -72.21869126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) :-0.5001104E+02 (-0.4168640E+01)
number of electron 86.9999981 magnetization 22.4481078
augmentation part 3.5225612 magnetization 21.2335108
Broyden mixing:
rms(total) = 0.12963E+01 rms(broyden)= 0.12961E+01
rms(prec ) = 0.13340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
1.0498 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -8918.74515283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.91957783
PAW double counting = 5798.80437543 -5778.95788458
entropy T*S EENTRO = 0.01626514
eigenvalues EBANDS = -1108.92395832
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.22500929 eV
energy without entropy = -122.24127443 energy(sigma->0) = -122.23043100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.1450548E+02 (-0.6567152E+00)
number of electron 86.9999981 magnetization 16.9733159
augmentation part 3.5159453 magnetization 15.8337523
Broyden mixing:
rms(total) = 0.84617E+00 rms(broyden)= 0.84610E+00
rms(prec ) = 0.86958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
1.6999 1.1135 0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -8958.12374707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.36354157
PAW double counting = 6704.80025168 -6684.81100667
entropy T*S EENTRO = 0.01592213
eigenvalues EBANDS = -1075.63721624
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.73048656 eV
energy without entropy = -136.74640869 energy(sigma->0) = -136.73579393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.2578876E+02 (-0.1188662E+01)
number of electron 86.9999982 magnetization 13.6488483
augmentation part 3.5400728 magnetization 12.5774101
Broyden mixing:
rms(total) = 0.44071E+00 rms(broyden)= 0.44059E+00
rms(prec ) = 0.45045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.2085 1.3036 0.7794 0.6721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -8994.54355179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.60896453
PAW double counting = 7531.66469638 -7511.49813729
entropy T*S EENTRO = 0.02034970
eigenvalues EBANDS = -1047.43333247
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.51924288 eV
energy without entropy = -162.53959258 energy(sigma->0) = -162.52602611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.1155845E+02 (-0.5557405E+00)
number of electron 86.9999982 magnetization 9.8872509
augmentation part 3.5118727 magnetization 8.8171635
Broyden mixing:
rms(total) = 0.33553E+00 rms(broyden)= 0.33543E+00
rms(prec ) = 0.34323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
1.9370 1.9370 0.8599 0.8599 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9010.92667323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.08531003
PAW double counting = 7724.55011505 -7704.34579254
entropy T*S EENTRO = 0.03063969
eigenvalues EBANDS = -1035.13306217
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.07769512 eV
energy without entropy = -174.10833481 energy(sigma->0) = -174.08790835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.7611529E+01 (-0.3709173E+00)
number of electron 86.9999982 magnetization 6.0034615
augmentation part 3.4814094 magnetization 4.9523914
Broyden mixing:
rms(total) = 0.22509E+00 rms(broyden)= 0.22498E+00
rms(prec ) = 0.22948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
2.6299 2.6299 1.1411 0.8996 0.7205 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9014.28195512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.30976312
PAW double counting = 7644.95340958 -7624.68509899
entropy T*S EENTRO = 0.03777182
eigenvalues EBANDS = -1033.68488234
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.68922388 eV
energy without entropy = -181.72699570 energy(sigma->0) = -181.70181449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2799
total energy-change (2. order) :-0.4693917E+01 (-0.2189482E+00)
number of electron 86.9999982 magnetization 4.2816508
augmentation part 3.4787240 magnetization 3.2347664
Broyden mixing:
rms(total) = 0.13614E+00 rms(broyden)= 0.13604E+00
rms(prec ) = 0.14052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
3.5514 2.3204 1.3245 0.9222 0.9222 0.6240 0.7117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9015.40792349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.44083830
PAW double counting = 7570.74652094 -7550.39070522
entropy T*S EENTRO = 0.04186091
eigenvalues EBANDS = -1033.47550019
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.38314069 eV
energy without entropy = -186.42500160 energy(sigma->0) = -186.39709433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) :-0.1480926E+01 (-0.4094589E-01)
number of electron 86.9999982 magnetization 2.7585011
augmentation part 3.4765086 magnetization 1.7787673
Broyden mixing:
rms(total) = 0.88471E-01 rms(broyden)= 0.88418E-01
rms(prec ) = 0.91711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
4.5587 2.2523 1.4451 0.9216 0.9216 0.7843 0.6163 0.6876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9016.32814160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.14475923
PAW double counting = 7530.06358256 -7509.71441875
entropy T*S EENTRO = 0.03888087
eigenvalues EBANDS = -1032.73049680
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.86406643 eV
energy without entropy = -187.90294731 energy(sigma->0) = -187.87702672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.1038937E+01 (-0.1745343E-01)
number of electron 86.9999982 magnetization 2.1378066
augmentation part 3.4805753 magnetization 1.1666871
Broyden mixing:
rms(total) = 0.55616E-01 rms(broyden)= 0.55601E-01
rms(prec ) = 0.59023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
5.3604 2.0748 1.8057 0.9545 0.9545 0.9683 0.7850 0.6229 0.6564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9015.01514614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.04535209
PAW double counting = 7480.95536673 -7460.60088849
entropy T*S EENTRO = 0.04114674
eigenvalues EBANDS = -1033.99060235
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.90300337 eV
energy without entropy = -188.94415011 energy(sigma->0) = -188.91671895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.5177123E+00 (-0.5344366E-02)
number of electron 86.9999982 magnetization 1.6102904
augmentation part 3.4786816 magnetization 0.6645650
Broyden mixing:
rms(total) = 0.41998E-01 rms(broyden)= 0.41911E-01
rms(prec ) = 0.45375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
5.8714 2.0248 2.0248 1.2069 0.9711 0.9711 0.6205 0.6789 0.6901 0.6901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9014.59532048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.54056444
PAW double counting = 7471.94988250 -7451.60488033
entropy T*S EENTRO = 0.04144276
eigenvalues EBANDS = -1034.41417262
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.42071567 eV
energy without entropy = -189.46215844 energy(sigma->0) = -189.43452993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) :-0.3921450E+00 (-0.2706088E-02)
number of electron 86.9999982 magnetization 1.2659234
augmentation part 3.4764760 magnetization 0.3337412
Broyden mixing:
rms(total) = 0.23983E-01 rms(broyden)= 0.23955E-01
rms(prec ) = 0.26153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
6.3809 2.3855 2.3855 1.3185 0.9705 0.9705 0.7587 0.7587 0.6208 0.6943
0.6943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9013.53069558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.10902085
PAW double counting = 7462.38055180 -7442.03888824
entropy T*S EENTRO = 0.04155734
eigenvalues EBANDS = -1035.43617492
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.81286070 eV
energy without entropy = -189.85441805 energy(sigma->0) = -189.82671315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.3656741E+00 (-0.1593938E-02)
number of electron 86.9999982 magnetization 1.1390985
augmentation part 3.4750923 magnetization 0.2208320
Broyden mixing:
rms(total) = 0.13264E-01 rms(broyden)= 0.13243E-01
rms(prec ) = 0.15028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
6.6378 2.5455 2.5455 1.3559 1.0767 1.0767 0.9241 0.6591 0.6591 0.7678
0.6319 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9012.30927211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.73066016
PAW double counting = 7468.58277938 -7448.24327490
entropy T*S EENTRO = 0.04116518
eigenvalues EBANDS = -1036.64236061
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.17853485 eV
energy without entropy = -190.21970003 energy(sigma->0) = -190.19225658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) :-0.1891167E+00 (-0.4163312E-03)
number of electron 86.9999982 magnetization 1.0653679
augmentation part 3.4763956 magnetization 0.1570987
Broyden mixing:
rms(total) = 0.80742E-02 rms(broyden)= 0.80402E-02
rms(prec ) = 0.93544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
6.8321 3.0266 2.4207 1.4551 1.4551 0.9714 0.9714 0.6850 0.6850 0.7787
0.7390 0.6198 0.6836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9011.23528423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.51113956
PAW double counting = 7471.03992636 -7450.69720380
entropy T*S EENTRO = 0.04113230
eigenvalues EBANDS = -1037.68912977
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.36765154 eV
energy without entropy = -190.40878383 energy(sigma->0) = -190.38136230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1118897E+00 (-0.1997763E-03)
number of electron 86.9999982 magnetization 1.0308056
augmentation part 3.4768828 magnetization 0.1287570
Broyden mixing:
rms(total) = 0.45626E-02 rms(broyden)= 0.45347E-02
rms(prec ) = 0.55839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
6.9421 3.4264 2.3575 1.6795 1.6795 0.9896 0.9896 0.6828 0.6828 0.8282
0.8282 0.6764 0.6155 0.6518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9010.36151446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.37832304
PAW double counting = 7476.13545178 -7455.78982014
entropy T*S EENTRO = 0.04110083
eigenvalues EBANDS = -1038.54485033
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.47954122 eV
energy without entropy = -190.52064205 energy(sigma->0) = -190.49324149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) :-0.4301123E-01 (-0.7723938E-04)
number of electron 86.9999982 magnetization 1.0156684
augmentation part 3.4763604 magnetization 0.1173757
Broyden mixing:
rms(total) = 0.22689E-02 rms(broyden)= 0.22512E-02
rms(prec ) = 0.31450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6455
7.0467 3.6798 2.2579 2.0686 1.6495 1.0544 1.0544 0.9105 0.9105 0.6912
0.6912 0.7187 0.6998 0.6243 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9009.88907993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.32971648
PAW double counting = 7480.28237920 -7459.93672449
entropy T*S EENTRO = 0.04117863
eigenvalues EBANDS = -1039.01179037
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.52255244 eV
energy without entropy = -190.56373107 energy(sigma->0) = -190.53627865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.5846966E-02 (-0.1975421E-04)
number of electron 86.9999982 magnetization 1.0072838
augmentation part 3.4760869 magnetization 0.1112344
Broyden mixing:
rms(total) = 0.15310E-02 rms(broyden)= 0.15253E-02
rms(prec ) = 0.22329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
7.0936 3.7812 2.3143 2.3143 1.6079 1.0783 1.0783 0.9422 0.9422 0.6863
0.6863 0.8716 0.7551 0.6918 0.6276 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6052.23352624
-Hartree energ DENC = -9009.59099062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.31856467
PAW double counting = 7480.55261763 -7460.20744043
entropy T*S EENTRO = 0.04118614
eigenvalues EBANDS = -1039.30410485
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.52839941 eV
energy without entropy = -190.56958555 energy(sigma->0) = -190.54212812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------