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 0.571 0.349 0.520- 2 1.04 3 1.04
2 0.611 0.363 0.562- 1 1.04
3 0.597 0.304 0.480- 1 1.04
4 0.345 0.794 0.583- 25 1.11
5 0.272 0.724 0.633- 25 1.06
6 0.351 0.674 0.620- 25 1.08
7 0.252 0.785 0.370- 26 1.11
8 0.235 0.855 0.471- 26 1.11
9 0.320 0.846 0.422- 26 1.12
10 0.280 0.346 0.581- 35 1.15
11 0.342 0.333 0.522- 27 1.13
12 0.326 0.443 0.568- 27 1.09
13 0.312 0.205 0.444- 28 1.13
14 0.254 0.251 0.527- 28 1.16
15 0.217 0.211 0.420- 28 1.12
16 0.200 0.726 0.580- 29 1.13
17 0.166 0.657 0.499- 29 1.14
18 0.213 0.583 0.585- 24 1.27
19 0.160 0.468 0.508- 30 1.07
20 0.160 0.409 0.389- 30 1.16
21 0.176 0.350 0.503- 30 1.08
22 0.234 0.517 0.363-
23 0.327 0.507 0.459-
24 0.258 0.567 0.528- 18 1.27 33 1.37 32 1.98
25 0.321 0.731 0.606- 5 1.06 6 1.08 4 1.11
26 0.271 0.813 0.435- 8 1.11 7 1.11 9 1.12 34 1.49
27 0.349 0.407 0.512- 12 1.09 11 1.13 31 2.18
28 0.263 0.240 0.451- 15 1.12 13 1.13 14 1.16 36 1.47
29 0.171 0.662 0.575- 16 1.13 17 1.14
30 0.170 0.411 0.465- 19 1.07 21 1.08 20 1.16 31 1.81
31 0.257 0.433 0.439- 36 1.80 30 1.81 27 2.18
32 0.268 0.631 0.414- 34 1.89 24 1.98
33 0.325 0.574 0.538- 24 1.37
34 0.291 0.731 0.484- 26 1.49 32 1.89
35 0.247 0.402 0.611- 10 1.15
36 0.278 0.322 0.402- 28 1.47 31 1.80
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)
0.571213900 0.348915580 0.520235840
0.611216440 0.363164730 0.561966930
0.597425330 0.303812340 0.480351360
0.344783890 0.793957260 0.582511720
0.272277330 0.723911840 0.632826370
0.351151480 0.673706160 0.619606600
0.252172510 0.784977310 0.370420010
0.234514980 0.855204900 0.470824830
0.320077670 0.846448660 0.421951180
0.279506190 0.345945140 0.580703800
0.342433460 0.332913390 0.521686620
0.326058290 0.442956700 0.567741560
0.312389370 0.204935900 0.443608650
0.253641410 0.250548240 0.526844530
0.216993040 0.211287560 0.419738410
0.200139610 0.726178390 0.579957070
0.165788100 0.657073450 0.499365420
0.212584290 0.583116820 0.585370030
0.160374580 0.467705110 0.507529990
0.160144410 0.409212540 0.389108080
0.176109730 0.350420240 0.502877800
0.234397260 0.517373250 0.363169940
0.326648910 0.507055480 0.458554470
0.257658450 0.566621250 0.528223300
0.320667220 0.731190590 0.605509130
0.270875730 0.813022900 0.434545670
0.348840990 0.406963290 0.512378610
0.263007500 0.240245600 0.451340730
0.170535860 0.662220350 0.574627770
0.170265490 0.411301890 0.465343230
0.256871940 0.432909530 0.438779920
0.268150920 0.630524050 0.413904100
0.325315100 0.574325570 0.538067440
0.291034910 0.730675180 0.483789650
0.247455750 0.402238670 0.611024130
0.277847320 0.322134660 0.401754850
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)
0.57121390 0.34891558 0.52023584
0.61121644 0.36316473 0.56196693
0.59742533 0.30381234 0.48035136
0.34478389 0.79395726 0.58251172
0.27227733 0.72391184 0.63282637
0.35115148 0.67370616 0.61960660
0.25217251 0.78497731 0.37042001
0.23451498 0.85520490 0.47082483
0.32007767 0.84644866 0.42195118
0.27950619 0.34594514 0.58070380
0.34243346 0.33291339 0.52168662
0.32605829 0.44295670 0.56774156
0.31238937 0.20493590 0.44360865
0.25364141 0.25054824 0.52684453
0.21699304 0.21128756 0.41973841
0.20013961 0.72617839 0.57995707
0.16578810 0.65707345 0.49936542
0.21258429 0.58311682 0.58537003
0.16037458 0.46770511 0.50752999
0.16014441 0.40921254 0.38910808
0.17610973 0.35042024 0.50287780
0.23439726 0.51737325 0.36316994
0.32664891 0.50705548 0.45855447
0.25765845 0.56662125 0.52822330
0.32066722 0.73119059 0.60550913
0.27087573 0.81302290 0.43454567
0.34884099 0.40696329 0.51237861
0.26300750 0.24024560 0.45134073
0.17053586 0.66222035 0.57462777
0.17026549 0.41130189 0.46534323
0.25687194 0.43290953 0.43877992
0.26815092 0.63052405 0.41390410
0.32531510 0.57432557 0.53806744
0.29103491 0.73067518 0.48378965
0.24745575 0.40223867 0.61102413
0.27784732 0.32213466 0.40175485
position of ions in cartesian coordinates (Angst):
11.42427800 5.23373370 7.80353760
12.22432880 5.44747095 8.42950395
11.94850660 4.55718510 7.20527040
6.89567780 11.90935890 8.73767580
5.44554660 10.85867760 9.49239555
7.02302960 10.10559240 9.29409900
5.04345020 11.77465965 5.55630015
4.69029960 12.82807350 7.06237245
6.40155340 12.69672990 6.32926770
5.59012380 5.18917710 8.71055700
6.84866920 4.99370085 7.82529930
6.52116580 6.64435050 8.51612340
6.24778740 3.07403850 6.65412975
5.07282820 3.75822360 7.90266795
4.33986080 3.16931340 6.29607615
4.00279220 10.89267585 8.69935605
3.31576200 9.85610175 7.49048130
4.25168580 8.74675230 8.78055045
3.20749160 7.01557665 7.61294985
3.20288820 6.13818810 5.83662120
3.52219460 5.25630360 7.54316700
4.68794520 7.76059875 5.44754910
6.53297820 7.60583220 6.87831705
5.15316900 8.49931875 7.92334950
6.41334440 10.96785885 9.08263695
5.41751460 12.19534350 6.51818505
6.97681980 6.10444935 7.68567915
5.26015000 3.60368400 6.77011095
3.41071720 9.93330525 8.61941655
3.40530980 6.16952835 6.98014845
5.13743880 6.49364295 6.58169880
5.36301840 9.45786075 6.20856150
6.50630200 8.61488355 8.07101160
5.82069820 10.96012770 7.25684475
4.94911500 6.03358005 9.16536195
5.55694640 4.83201990 6.02632275
--------------------------------------------------------------------------------------------------------
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 889740. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4069. 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 2535
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 : 3150
total energy-change (2. order) : 0.6393265E+03 (-0.2063342E+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 = 6194.03759286
-Hartree energ DENC = -8823.96661837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.70493165
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00238387
eigenvalues EBANDS = -525.61035040
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.32654221 eV
energy without entropy = 639.32415834 energy(sigma->0) = 639.32574759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) :-0.5399825E+03 (-0.4917141E+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 = 6194.03759286
-Hartree energ DENC = -8823.96661837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.70493165
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02234223
eigenvalues EBANDS = -1065.61283329
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.34401767 eV
energy without entropy = 99.32167545 energy(sigma->0) = 99.33657026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3771
total energy-change (2. order) :-0.2222514E+03 (-0.2170150E+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 = 6194.03759286
-Hartree energ DENC = -8823.96661837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.70493165
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02159182
eigenvalues EBANDS = -1287.86351024
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.90740968 eV
energy without entropy = -122.92900150 energy(sigma->0) = -122.91460696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) :-0.2061875E+02 (-0.2027766E+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 = 6194.03759286
-Hartree energ DENC = -8823.96661837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.70493165
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01804872
eigenvalues EBANDS = -1308.44261754
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.52615752 eV
energy without entropy = -143.50810880 energy(sigma->0) = -143.52014128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.4332161E+00 (-0.4311511E+00)
number of electron 86.9999981 magnetization 31.3206491
augmentation part 3.8508240 magnetization 28.0568780
Broyden mixing:
rms(total) = 0.38429E+01 rms(broyden)= 0.38407E+01
rms(prec ) = 0.40452E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -8823.96661837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.70493165
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.02534440
eigenvalues EBANDS = -1308.86853800
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.95937366 eV
energy without entropy = -143.93402926 energy(sigma->0) = -143.95092553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) : 0.7949935E+02 (-0.2786433E+02)
number of electron 86.9999978 magnetization 28.9312227
augmentation part 3.0141884 magnetization 22.8966630
Broyden mixing:
rms(total) = 0.26398E+01 rms(broyden)= 0.26367E+01
rms(prec ) = 0.29165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -8985.68606960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08511138
PAW double counting = 3721.32520542 -3700.36805844
entropy T*S EENTRO = -0.02224270
eigenvalues EBANDS = -1149.25980828
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.46002753 eV
energy without entropy = -64.43778484 energy(sigma->0) = -64.45261330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.3084482E+02 (-0.1344544E+02)
number of electron 86.9999981 magnetization 25.8012308
augmentation part 3.2963664 magnetization 22.6488823
Broyden mixing:
rms(total) = 0.18690E+01 rms(broyden)= 0.18655E+01
rms(prec ) = 0.20144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
0.9682 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9031.42180440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.84572827
PAW double counting = 4302.99515188 -4282.07782432
entropy T*S EENTRO = 0.00978468
eigenvalues EBANDS = -1111.12171435
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.30484357 eV
energy without entropy = -95.31462825 energy(sigma->0) = -95.30810513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) :-0.1161760E+02 (-0.1011160E+01)
number of electron 86.9999976 magnetization 21.5273896
augmentation part 3.2252512 magnetization 18.1623705
Broyden mixing:
rms(total) = 0.11559E+01 rms(broyden)= 0.11557E+01
rms(prec ) = 0.12629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
0.5110 1.1647 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9073.29133855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.37088627
PAW double counting = 4886.91868689 -4866.17400608
entropy T*S EENTRO = -0.02203430
eigenvalues EBANDS = -1071.19047192
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.92244302 eV
energy without entropy = -106.90040872 energy(sigma->0) = -106.91509825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.2070340E+02 (-0.3436609E+01)
number of electron 86.9999968 magnetization 19.4427495
augmentation part 2.9670159 magnetization 16.3169360
Broyden mixing:
rms(total) = 0.12760E+01 rms(broyden)= 0.12726E+01
rms(prec ) = 0.14482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8145
1.3893 0.9489 0.4599 0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9107.69762027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.07203286
PAW double counting = 5400.48411524 -5379.66630280
entropy T*S EENTRO = -0.00655952
eigenvalues EBANDS = -1045.27733864
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.62583846 eV
energy without entropy = -127.61927894 energy(sigma->0) = -127.62365195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) :-0.3254031E+01 (-0.2952233E+00)
number of electron 86.9999971 magnetization 17.5145251
augmentation part 2.9559027 magnetization 13.9383363
Broyden mixing:
rms(total) = 0.10591E+01 rms(broyden)= 0.10586E+01
rms(prec ) = 0.11646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
1.4771 1.0485 0.4981 0.4981 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9120.04919258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.59961194
PAW double counting = 5555.21384140 -5534.32805398
entropy T*S EENTRO = -0.02991671
eigenvalues EBANDS = -1032.75199446
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.87986972 eV
energy without entropy = -130.84995301 energy(sigma->0) = -130.86989748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.7125705E+01 (-0.5413853E+00)
number of electron 86.9999974 magnetization 16.0890933
augmentation part 3.0934916 magnetization 13.0998082
Broyden mixing:
rms(total) = 0.59800E+00 rms(broyden)= 0.59595E+00
rms(prec ) = 0.62070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7830
1.4847 1.1446 0.5575 0.5575 0.4770 0.4770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9125.13998253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.33094713
PAW double counting = 5625.91194991 -5604.91380084
entropy T*S EENTRO = -0.00788366
eigenvalues EBANDS = -1029.65263955
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.00557487 eV
energy without entropy = -137.99769121 energy(sigma->0) = -138.00294698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) :-0.6110745E+01 (-0.1731958E+00)
number of electron 86.9999972 magnetization 13.1393422
augmentation part 3.0639740 magnetization 10.3317215
Broyden mixing:
rms(total) = 0.45930E+00 rms(broyden)= 0.45901E+00
rms(prec ) = 0.48078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
1.6810 1.4576 0.7995 0.7995 0.5366 0.5366 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9131.44016398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.05081265
PAW double counting = 5656.54643002 -5635.52361504
entropy T*S EENTRO = 0.02386145
eigenvalues EBANDS = -1025.23947940
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.11631962 eV
energy without entropy = -144.14018107 energy(sigma->0) = -144.12427344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) :-0.8106308E+01 (-0.3044590E+00)
number of electron 86.9999973 magnetization 11.1044612
augmentation part 3.0549814 magnetization 8.2648935
Broyden mixing:
rms(total) = 0.34270E+00 rms(broyden)= 0.34256E+00
rms(prec ) = 0.36043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
2.1320 1.5164 0.7950 0.7950 0.5641 0.5641 0.5871 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9138.86884529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.33323180
PAW double counting = 5684.25823318 -5663.13953689
entropy T*S EENTRO = 0.01724060
eigenvalues EBANDS = -1020.28878560
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.22262753 eV
energy without entropy = -152.23986813 energy(sigma->0) = -152.22837440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) :-0.5486162E+01 (-0.2167209E+00)
number of electron 86.9999973 magnetization 8.6145289
augmentation part 3.0718614 magnetization 5.8224526
Broyden mixing:
rms(total) = 0.23830E+00 rms(broyden)= 0.23812E+00
rms(prec ) = 0.24991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
2.2729 2.2729 0.9365 0.9365 0.7284 0.7284 0.5521 0.5521 0.4238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9140.10879194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.12437146
PAW double counting = 5651.33347169 -5630.16920113
entropy T*S EENTRO = 0.01343035
eigenvalues EBANDS = -1020.36790452
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.70878942 eV
energy without entropy = -157.72221977 energy(sigma->0) = -157.71326620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) :-0.4634766E+01 (-0.1964488E+00)
number of electron 86.9999974 magnetization 6.5258756
augmentation part 3.0709702 magnetization 3.8083219
Broyden mixing:
rms(total) = 0.16064E+00 rms(broyden)= 0.16048E+00
rms(prec ) = 0.16809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
2.6486 2.6486 0.8764 0.8764 0.8790 0.8790 0.5570 0.5570 0.7037 0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9139.28422677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.18507750
PAW double counting = 5575.39937817 -5554.19122005
entropy T*S EENTRO = 0.01342083
eigenvalues EBANDS = -1021.93181954
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.34355518 eV
energy without entropy = -162.35697601 energy(sigma->0) = -162.34802879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2934
total energy-change (2. order) :-0.2146739E+01 (-0.8163244E-01)
number of electron 86.9999974 magnetization 4.8551923
augmentation part 3.0682571 magnetization 2.1750812
Broyden mixing:
rms(total) = 0.10813E+00 rms(broyden)= 0.10802E+00
rms(prec ) = 0.11417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
4.0831 2.3758 1.3646 0.9220 0.9220 0.5524 0.5524 0.4250 0.8043 0.8043
0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9139.78475295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.28333296
PAW double counting = 5538.85914994 -5517.61988194
entropy T*S EENTRO = 0.02007225
eigenvalues EBANDS = -1021.71404936
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.49029442 eV
energy without entropy = -164.51036667 energy(sigma->0) = -164.49698517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) :-0.1461591E+01 (-0.3624971E-01)
number of electron 86.9999974 magnetization 3.9667284
augmentation part 3.0653773 magnetization 1.2821540
Broyden mixing:
rms(total) = 0.60715E-01 rms(broyden)= 0.60605E-01
rms(prec ) = 0.66879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
4.9965 2.1174 1.5594 0.9222 0.9222 0.9831 0.5540 0.5540 0.4250 0.7887
0.7887 0.6330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9140.61900231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.92300844
PAW double counting = 5519.13916889 -5497.88272808
entropy T*S EENTRO = 0.03324197
eigenvalues EBANDS = -1021.01140851
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.95188493 eV
energy without entropy = -165.98512690 energy(sigma->0) = -165.96296559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.7351043E+00 (-0.9258142E-02)
number of electron 86.9999974 magnetization 3.5015388
augmentation part 3.0584984 magnetization 0.8209875
Broyden mixing:
rms(total) = 0.41493E-01 rms(broyden)= 0.41452E-01
rms(prec ) = 0.47170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
5.5238 2.0871 2.0871 1.1766 0.9381 0.9381 0.8001 0.8001 0.5533 0.5533
0.4249 0.6360 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9141.30906226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.21915261
PAW double counting = 5515.45146658 -5494.19432349
entropy T*S EENTRO = 0.03648053
eigenvalues EBANDS = -1020.35653787
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.68698922 eV
energy without entropy = -166.72346975 energy(sigma->0) = -166.69914940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.5216328E+00 (-0.2927656E-02)
number of electron 86.9999974 magnetization 3.3084787
augmentation part 3.0590606 magnetization 0.6645502
Broyden mixing:
rms(total) = 0.31028E-01 rms(broyden)= 0.30991E-01
rms(prec ) = 0.34404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
5.7594 2.2810 2.2810 1.0529 1.0529 1.1101 0.8356 0.8356 0.5529 0.5529
0.4250 0.6677 0.6677 0.6690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9140.72116769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.63669922
PAW double counting = 5511.92574919 -5490.67025801
entropy T*S EENTRO = 0.02976911
eigenvalues EBANDS = -1020.87524856
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.20862207 eV
energy without entropy = -167.23839118 energy(sigma->0) = -167.21854511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.2637497E+00 (-0.1223791E-02)
number of electron 86.9999974 magnetization 3.2970473
augmentation part 3.0618419 magnetization 0.7818811
Broyden mixing:
rms(total) = 0.67662E-01 rms(broyden)= 0.67469E-01
rms(prec ) = 0.77111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
5.8789 2.2459 2.2459 1.2322 0.9975 0.9975 0.8827 0.8827 0.5531 0.5531
0.4249 0.6949 0.6949 0.6203 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6194.03759286
-Hartree energ DENC = -9139.97451613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.32456942
PAW double counting = 5510.49619655 -5489.24312135
entropy T*S EENTRO = 0.00663356
eigenvalues EBANDS = -1021.54796843
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.47237172 eV
energy without entropy = -167.47900528 energy(sigma->0) = -167.47458291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------