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 19:55:19
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 0.394 0.363 0.577- 2 1.09 35 1.38
2 0.443 0.394 0.583- 1 1.09
3 0.428 0.303 0.454- 27 1.11
4 0.356 0.765 0.433- 25 1.10
5 0.371 0.704 0.532- 25 1.11
6 0.418 0.673 0.433- 25 1.10
7 0.180 0.853 0.456- 26 1.10
8 0.248 0.836 0.536- 26 1.12
9 0.265 0.828 0.419- 26 1.12
10 0.449 0.351 0.369- 27 1.07
11 0.361 0.317 0.364- 27 1.12
12 0.386 0.414 0.427- 27 1.12
13 0.237 0.213 0.405- 28 1.11
14 0.293 0.239 0.498- 28 1.11
15 0.203 0.234 0.517- 28 1.12
16 0.299 0.726 0.618- 29 1.11
17 0.232 0.649 0.649- 29 1.10
18 0.317 0.604 0.623- 29 1.11
19 0.197 0.462 0.652- 30 1.10
20 0.144 0.394 0.579- 30 1.12
21 0.213 0.340 0.642- 30 1.10
22 0.165 0.540 0.483- 24 1.13
23 0.234 0.526 0.400- 24 1.11
24 0.220 0.530 0.472- 23 1.11 22 1.13 32 1.83 31 1.92
25 0.370 0.699 0.458- 6 1.10 4 1.10 5 1.11 33 1.43
26 0.226 0.815 0.471- 7 1.10 9 1.12 8 1.12 34 1.44
27 0.403 0.346 0.405- 10 1.07 3 1.11 11 1.12 12 1.12
28 0.243 0.252 0.468- 13 1.11 14 1.11 15 1.12 36 1.45
29 0.279 0.658 0.613- 17 1.10 16 1.11 18 1.11 32 1.85
30 0.195 0.401 0.610- 21 1.10 19 1.10 20 1.12 31 1.86
31 0.256 0.422 0.520- 36 1.67 30 1.86 35 1.90 24 1.92
32 0.255 0.640 0.495- 33 1.65 34 1.66 24 1.83 29 1.85
33 0.321 0.637 0.429- 25 1.43 32 1.65
34 0.204 0.724 0.469- 26 1.44 32 1.66
35 0.346 0.428 0.563- 1 1.38 31 1.90
36 0.239 0.345 0.443- 28 1.45 31 1.67
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)
0.393652020 0.362962310 0.576755000
0.442757810 0.393586280 0.582562180
0.427590120 0.302708620 0.454255580
0.355968760 0.765220770 0.433471800
0.370777400 0.703953400 0.532099400
0.417983230 0.672672270 0.433289560
0.180471110 0.853480370 0.455521330
0.248249510 0.836124490 0.536167000
0.264906470 0.827559420 0.419112840
0.449299920 0.350520950 0.369065880
0.361393460 0.317216540 0.364239930
0.386107840 0.414093320 0.427251240
0.236582000 0.213160900 0.405388110
0.292731030 0.239264380 0.498258270
0.202935700 0.233816860 0.516618690
0.299220440 0.726271800 0.617826200
0.231906840 0.649475950 0.649390550
0.317043470 0.604199160 0.623424340
0.196853450 0.461832730 0.652141020
0.144407890 0.393847660 0.578540500
0.213385250 0.340382570 0.641786790
0.164538660 0.540117330 0.483474630
0.234277590 0.526224320 0.400363900
0.219673280 0.529981520 0.471565300
0.370383590 0.698762860 0.458306120
0.225997280 0.815109780 0.470883730
0.402767280 0.346445030 0.404611350
0.243057470 0.251697610 0.467739150
0.279439830 0.657518680 0.612851890
0.194592000 0.401386330 0.610237440
0.256383900 0.422056390 0.520004180
0.255100460 0.640131860 0.495311730
0.320936420 0.636960860 0.428632320
0.204244420 0.723808150 0.468948000
0.345544390 0.427873510 0.563397320
0.239409120 0.344769570 0.442746460
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)
0.39365202 0.36296231 0.57675500
0.44275781 0.39358628 0.58256218
0.42759012 0.30270862 0.45425558
0.35596876 0.76522077 0.43347180
0.37077740 0.70395340 0.53209940
0.41798323 0.67267227 0.43328956
0.18047111 0.85348037 0.45552133
0.24824951 0.83612449 0.53616700
0.26490647 0.82755942 0.41911284
0.44929992 0.35052095 0.36906588
0.36139346 0.31721654 0.36423993
0.38610784 0.41409332 0.42725124
0.23658200 0.21316090 0.40538811
0.29273103 0.23926438 0.49825827
0.20293570 0.23381686 0.51661869
0.29922044 0.72627180 0.61782620
0.23190684 0.64947595 0.64939055
0.31704347 0.60419916 0.62342434
0.19685345 0.46183273 0.65214102
0.14440789 0.39384766 0.57854050
0.21338525 0.34038257 0.64178679
0.16453866 0.54011733 0.48347463
0.23427759 0.52622432 0.40036390
0.21967328 0.52998152 0.47156530
0.37038359 0.69876286 0.45830612
0.22599728 0.81510978 0.47088373
0.40276728 0.34644503 0.40461135
0.24305747 0.25169761 0.46773915
0.27943983 0.65751868 0.61285189
0.19459200 0.40138633 0.61023744
0.25638390 0.42205639 0.52000418
0.25510046 0.64013186 0.49531173
0.32093642 0.63696086 0.42863232
0.20424442 0.72380815 0.46894800
0.34554439 0.42787351 0.56339732
0.23940912 0.34476957 0.44274646
position of ions in cartesian coordinates (Angst):
7.87304040 5.44443465 8.65132500
8.85515620 5.90379420 8.73843270
8.55180240 4.54062930 6.81383370
7.11937520 11.47831155 6.50207700
7.41554800 10.55930100 7.98149100
8.35966460 10.09008405 6.49934340
3.60942220 12.80220555 6.83281995
4.96499020 12.54186735 8.04250500
5.29812940 12.41339130 6.28669260
8.98599840 5.25781425 5.53598820
7.22786920 4.75824810 5.46359895
7.72215680 6.21139980 6.40876860
4.73164000 3.19741350 6.08082165
5.85462060 3.58896570 7.47387405
4.05871400 3.50725290 7.74928035
5.98440880 10.89407700 9.26739300
4.63813680 9.74213925 9.74085825
6.34086940 9.06298740 9.35136510
3.93706900 6.92749095 9.78211530
2.88815780 5.90771490 8.67810750
4.26770500 5.10573855 9.62680185
3.29077320 8.10175995 7.25211945
4.68555180 7.89336480 6.00545850
4.39346560 7.94972280 7.07347950
7.40767180 10.48144290 6.87459180
4.51994560 12.22664670 7.06325595
8.05534560 5.19667545 6.06917025
4.86114940 3.77546415 7.01608725
5.58879660 9.86278020 9.19277835
3.89184000 6.02079495 9.15356160
5.12767800 6.33084585 7.80006270
5.10200920 9.60197790 7.42967595
6.41872840 9.55441290 6.42948480
4.08488840 10.85712225 7.03422000
6.91088780 6.41810265 8.45095980
4.78818240 5.17154355 6.64119690
--------------------------------------------------------------------------------------------------------
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 889750. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4079. 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 2550
Maximum index for augmentation-charges 1509 (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) : 0.6569985E+03 (-0.2105120E+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 = 6558.87372283
-Hartree energ DENC = -9135.68006622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.40305288
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00257110
eigenvalues EBANDS = -563.75935351
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.99852968 eV
energy without entropy = 656.99595858 energy(sigma->0) = 656.99767265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4419
total energy-change (2. order) :-0.5687912E+03 (-0.5170961E+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 = 6558.87372283
-Hartree energ DENC = -9135.68006622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.40305288
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02116037
eigenvalues EBANDS = -1132.56911723
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.20735523 eV
energy without entropy = 88.18619487 energy(sigma->0) = 88.20030178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) :-0.2342706E+03 (-0.2275596E+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 = 6558.87372283
-Hartree energ DENC = -9135.68006622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.40305288
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00306911
eigenvalues EBANDS = -1366.82163479
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.06325358 eV
energy without entropy = -146.06632269 energy(sigma->0) = -146.06427662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.2025456E+02 (-0.2011091E+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 = 6558.87372283
-Hartree energ DENC = -9135.68006622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.40305288
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00975032
eigenvalues EBANDS = -1387.08287191
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.31780949 eV
energy without entropy = -166.32755981 energy(sigma->0) = -166.32105960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) :-0.4439719E+00 (-0.4427850E+00)
number of electron 86.9999999 magnetization 30.9724417
augmentation part 4.1238887 magnetization 30.1346016
Broyden mixing:
rms(total) = 0.41366E+01 rms(broyden)= 0.41340E+01
rms(prec ) = 0.43115E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9135.68006622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.40305288
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00860555
eigenvalues EBANDS = -1387.52569899
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.76178134 eV
energy without entropy = -166.77038690 energy(sigma->0) = -166.76464986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) : 0.9829931E+02 (-0.2421126E+02)
number of electron 87.0000000 magnetization 26.4126862
augmentation part 3.7694156 magnetization 25.1287734
Broyden mixing:
rms(total) = 0.20259E+01 rms(broyden)= 0.20248E+01
rms(prec ) = 0.21090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9325.25976106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.57689711
PAW double counting = 4158.18419973 -4137.54088805
entropy T*S EENTRO = 0.00783094
eigenvalues EBANDS = -1191.73271518
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.46247188 eV
energy without entropy = -68.47030282 energy(sigma->0) = -68.46508219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.4836178E+02 (-0.4206436E+01)
number of electron 87.0000002 magnetization 22.4883320
augmentation part 3.4955690 magnetization 21.3331954
Broyden mixing:
rms(total) = 0.13068E+01 rms(broyden)= 0.13065E+01
rms(prec ) = 0.13438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
1.0504 0.7825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9428.87743899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.50022375
PAW double counting = 5604.88013471 -5584.91972597
entropy T*S EENTRO = 0.01278427
eigenvalues EBANDS = -1101.72219769
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.82425527 eV
energy without entropy = -116.83703954 energy(sigma->0) = -116.82851669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.1323371E+02 (-0.6009597E+00)
number of electron 87.0000002 magnetization 16.8766119
augmentation part 3.4869988 magnetization 15.7493283
Broyden mixing:
rms(total) = 0.85955E+00 rms(broyden)= 0.85949E+00
rms(prec ) = 0.88232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
1.6689 1.1348 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9466.08841637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.02412318
PAW double counting = 6416.27621356 -6396.17196180
entropy T*S EENTRO = 0.00900431
eigenvalues EBANDS = -1070.40888786
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.05796033 eV
energy without entropy = -130.06696464 energy(sigma->0) = -130.06096177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.2924778E+02 (-0.1304497E+01)
number of electron 87.0000002 magnetization 13.6312249
augmentation part 3.4986903 magnetization 12.5872604
Broyden mixing:
rms(total) = 0.44915E+00 rms(broyden)= 0.44898E+00
rms(prec ) = 0.45760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.1879 1.3279 0.7780 0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9502.87360890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.61154828
PAW double counting = 7185.88884823 -7165.59532805
entropy T*S EENTRO = 0.00592588
eigenvalues EBANDS = -1042.64508965
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.30573957 eV
energy without entropy = -159.31166545 energy(sigma->0) = -159.30771486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.1203136E+02 (-0.5534088E+00)
number of electron 87.0000002 magnetization 9.5806149
augmentation part 3.4744470 magnetization 8.5983915
Broyden mixing:
rms(total) = 0.34532E+00 rms(broyden)= 0.34523E+00
rms(prec ) = 0.35249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
1.9477 1.9477 0.8825 0.8825 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9517.82758692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.77340100
PAW double counting = 7348.06479954 -7327.72665996
entropy T*S EENTRO = 0.00581253
eigenvalues EBANDS = -1031.92882890
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.33709806 eV
energy without entropy = -171.34291060 energy(sigma->0) = -171.33903557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) :-0.8620312E+01 (-0.4453692E+00)
number of electron 87.0000002 magnetization 5.4770233
augmentation part 3.4471758 magnetization 4.5504081
Broyden mixing:
rms(total) = 0.22612E+00 rms(broyden)= 0.22602E+00
rms(prec ) = 0.23026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.9440 2.4698 1.1810 0.8859 0.7341 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9520.51418840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.23878040
PAW double counting = 7252.32627383 -7231.92553145
entropy T*S EENTRO = 0.00579904
eigenvalues EBANDS = -1031.39050784
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.95740978 eV
energy without entropy = -179.96320882 energy(sigma->0) = -179.95934280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) :-0.5145150E+01 (-0.2743623E+00)
number of electron 87.0000002 magnetization 3.8716309
augmentation part 3.4413236 magnetization 2.9863175
Broyden mixing:
rms(total) = 0.13008E+00 rms(broyden)= 0.13000E+00
rms(prec ) = 0.13427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
3.8993 2.2833 1.3224 0.9055 0.9055 0.6223 0.7090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9521.43493277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.05368508
PAW double counting = 7171.16641364 -7150.68418111
entropy T*S EENTRO = 0.00579801
eigenvalues EBANDS = -1031.51130711
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.10255961 eV
energy without entropy = -185.10835762 energy(sigma->0) = -185.10449228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3393
total energy-change (2. order) :-0.1393097E+01 (-0.3778965E-01)
number of electron 87.0000002 magnetization 2.3812529
augmentation part 3.4425236 magnetization 1.5075364
Broyden mixing:
rms(total) = 0.80535E-01 rms(broyden)= 0.80511E-01
rms(prec ) = 0.83765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6241
5.0564 2.2905 1.2769 1.2769 0.8930 0.8930 0.6202 0.6861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9521.57676069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.83217328
PAW double counting = 7137.48612336 -7117.00589661
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1031.53905855
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.49565661 eV
energy without entropy = -186.50145459 energy(sigma->0) = -186.49758927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1044912E+01 (-0.1761934E-01)
number of electron 87.0000002 magnetization 1.8119535
augmentation part 3.4460592 magnetization 0.9473958
Broyden mixing:
rms(total) = 0.50604E-01 rms(broyden)= 0.50590E-01
rms(prec ) = 0.53276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6373
5.5106 2.0051 2.0051 1.0868 1.0868 0.9398 0.8157 0.6214 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9519.15444480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.65938144
PAW double counting = 7081.92907532 -7061.44971012
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1033.83263334
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.54056889 eV
energy without entropy = -187.54636686 energy(sigma->0) = -187.54250154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) :-0.4923138E+00 (-0.3223151E-02)
number of electron 87.0000002 magnetization 1.3104430
augmentation part 3.4403267 magnetization 0.4479169
Broyden mixing:
rms(total) = 0.28935E-01 rms(broyden)= 0.28927E-01
rms(prec ) = 0.31151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
6.1557 2.3625 2.3625 1.2720 1.0013 0.9572 0.9572 0.7803 0.6264 0.6484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9518.81493082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.20085789
PAW double counting = 7086.96246203 -7066.49896618
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1034.19006818
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.03288264 eV
energy without entropy = -188.03868061 energy(sigma->0) = -188.03481530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) :-0.4989832E+00 (-0.2157794E-02)
number of electron 87.0000002 magnetization 1.1599681
augmentation part 3.4400074 magnetization 0.2982318
Broyden mixing:
rms(total) = 0.14897E-01 rms(broyden)= 0.14892E-01
rms(prec ) = 0.16412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7053
6.4726 2.5254 2.5254 1.3768 1.0840 1.0840 0.8527 0.8527 0.7127 0.6217
0.6507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9516.97481369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.64276078
PAW double counting = 7083.91773732 -7063.45459089
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1035.97072193
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.53186581 eV
energy without entropy = -188.53766377 energy(sigma->0) = -188.53379846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.2264454E+00 (-0.4103259E-03)
number of electron 87.0000002 magnetization 1.0694344
augmentation part 3.4415489 magnetization 0.2078737
Broyden mixing:
rms(total) = 0.97041E-02 rms(broyden)= 0.97012E-02
rms(prec ) = 0.10940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
6.6466 3.0198 2.3658 1.5103 1.3667 0.9993 0.9993 0.8707 0.8707 0.6924
0.6270 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9515.92759801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.38411901
PAW double counting = 7086.89964512 -7066.43169886
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1036.99054106
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.75831118 eV
energy without entropy = -188.76410915 energy(sigma->0) = -188.76024384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.1646709E+00 (-0.2228331E-03)
number of electron 87.0000002 magnetization 1.0282922
augmentation part 3.4414385 magnetization 0.1668251
Broyden mixing:
rms(total) = 0.48574E-02 rms(broyden)= 0.48552E-02
rms(prec ) = 0.58642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
6.7949 3.5024 2.2208 1.9782 1.4392 0.9594 0.9594 0.9273 0.9273 0.7524
0.6985 0.6231 0.6297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9515.14062227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.20669263
PAW double counting = 7095.05997391 -7074.59044534
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1037.76634360
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.92298205 eV
energy without entropy = -188.92878002 energy(sigma->0) = -188.92491471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.7209135E-01 (-0.7552114E-04)
number of electron 87.0000002 magnetization 1.0131059
augmentation part 3.4411695 magnetization 0.1516512
Broyden mixing:
rms(total) = 0.25415E-02 rms(broyden)= 0.25405E-02
rms(prec ) = 0.34006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
6.8620 3.7225 2.2788 2.2788 1.3512 0.9772 0.9772 0.9863 0.9863 0.8846
0.7851 0.6683 0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6558.87372283
-Hartree energ DENC = -9514.66125854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.12694750
PAW double counting = 7098.44924758 -7077.97951079
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1038.23826176
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.99507341 eV
energy without entropy = -189.00087137 energy(sigma->0) = -188.99700606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------