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 2024.08.28 23:45:43
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 1.11 0.77 0.75 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 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 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 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 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
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
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 = 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 = 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 = 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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.328 0.513 0.525- 14 1.67 11 1.72 4 1.88 3 1.89 2 2.57
2 0.491 0.588 0.515- 13 1.66 15 1.67 4 1.89 3 1.89 1 2.57
3 0.429 0.472 0.630- 16 1.10 17 1.11 2 1.89 1 1.89
4 0.400 0.580 0.386- 18 1.10 19 1.10 1 1.88 2 1.89
5 0.472 0.798 0.692- 21 1.10 20 1.10 22 1.10 13 1.43
6 0.225 0.647 0.703- 24 1.10 25 1.10 23 1.11 14 1.42
7 0.561 0.136 0.400- 27 1.10 28 1.10 26 1.11 12 1.45
8 0.601 0.173 0.634- 29 1.10 31 1.10 30 1.11 12 1.45
9 0.240 0.271 0.579- 32 1.10 33 1.11 34 1.11 11 1.45
10 0.194 0.391 0.379- 36 1.10 35 1.11 37 1.11 11 1.45
11 0.257 0.382 0.490- 9 1.45 10 1.45 1 1.72
12 0.566 0.230 0.511- 39 1.02 8 1.45 7 1.45
13 0.512 0.739 0.576- 5 1.43 2 1.66
14 0.277 0.650 0.584- 6 1.42 1 1.67
15 0.589 0.534 0.458- 38 0.97 2 1.67
16 0.429 0.487 0.739- 3 1.10
17 0.453 0.370 0.608- 3 1.11
18 0.381 0.672 0.335- 4 1.10
19 0.415 0.502 0.311- 4 1.10
20 0.407 0.843 0.667- 5 1.10
21 0.517 0.877 0.728- 5 1.10
22 0.462 0.724 0.772- 5 1.10
23 0.265 0.613 0.790- 6 1.11
24 0.201 0.748 0.723- 6 1.10
25 0.167 0.579 0.693- 6 1.10
26 0.624 0.078 0.384- 7 1.11
27 0.546 0.191 0.308- 7 1.10
28 0.507 0.063 0.417- 7 1.10
29 0.612 0.254 0.707- 8 1.10
30 0.665 0.118 0.621- 8 1.11
31 0.553 0.102 0.677- 8 1.10
32 0.291 0.267 0.659- 9 1.10
33 0.242 0.174 0.525- 9 1.11
34 0.173 0.278 0.628- 9 1.11
35 0.194 0.298 0.319- 10 1.11
36 0.212 0.474 0.312- 10 1.10
37 0.125 0.408 0.414- 10 1.11
38 0.637 0.598 0.469- 15 0.97
39 0.601 0.314 0.484- 12 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.327691980 0.513136510 0.524787440
0.491176770 0.588195000 0.515030110
0.428517550 0.471612430 0.630461190
0.399796350 0.579720930 0.385571080
0.472103380 0.797991220 0.691765170
0.225061730 0.646612150 0.703241530
0.561083010 0.135913160 0.400171790
0.601212120 0.173184680 0.633865030
0.239946840 0.270868440 0.579455660
0.194207790 0.391192970 0.379232670
0.256860210 0.381943230 0.489675840
0.566036460 0.229681190 0.510879510
0.511904180 0.739059400 0.576340680
0.276505240 0.649773570 0.583699430
0.589444540 0.533873570 0.458078030
0.428893850 0.486699310 0.739280600
0.453224150 0.369668510 0.607646860
0.380697400 0.672491410 0.334650980
0.414782180 0.501751530 0.311034530
0.407046860 0.842989860 0.667235170
0.517264950 0.876517860 0.728394670
0.462360140 0.723823520 0.772146590
0.264983320 0.613389150 0.790082280
0.200519260 0.748301170 0.723399580
0.167089390 0.579195740 0.693449470
0.623542450 0.078490890 0.384137440
0.545656640 0.190915990 0.307760710
0.507224010 0.062746790 0.417255710
0.612054670 0.253690580 0.707215830
0.665013880 0.118184800 0.620544960
0.552656150 0.102437100 0.677209410
0.290569260 0.267271790 0.658776700
0.242093360 0.174405550 0.525118530
0.173453500 0.277848110 0.627762890
0.194366610 0.298166870 0.319207990
0.212246060 0.474239750 0.312398870
0.124798010 0.408089480 0.413586490
0.637415240 0.598126140 0.468852440
0.600738790 0.313579380 0.483934360
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
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 86
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 16.31 16.31*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= -0.514E-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 = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819
Thomas-Fermi vector in A = 1.713329
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 40
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.32769198 0.51313651 0.52478744
0.49117677 0.58819500 0.51503011
0.42851755 0.47161243 0.63046119
0.39979635 0.57972093 0.38557108
0.47210338 0.79799122 0.69176517
0.22506173 0.64661215 0.70324153
0.56108301 0.13591316 0.40017179
0.60121212 0.17318468 0.63386503
0.23994684 0.27086844 0.57945566
0.19420779 0.39119297 0.37923267
0.25686021 0.38194323 0.48967584
0.56603646 0.22968119 0.51087951
0.51190418 0.73905940 0.57634068
0.27650524 0.64977357 0.58369943
0.58944454 0.53387357 0.45807803
0.42889385 0.48669931 0.73928060
0.45322415 0.36966851 0.60764686
0.38069740 0.67249141 0.33465098
0.41478218 0.50175153 0.31103453
0.40704686 0.84298986 0.66723517
0.51726495 0.87651786 0.72839467
0.46236014 0.72382352 0.77214659
0.26498332 0.61338915 0.79008228
0.20051926 0.74830117 0.72339958
0.16708939 0.57919574 0.69344947
0.62354245 0.07849089 0.38413744
0.54565664 0.19091599 0.30776071
0.50722401 0.06274679 0.41725571
0.61205467 0.25369058 0.70721583
0.66501388 0.11818480 0.62054496
0.55265615 0.10243710 0.67720941
0.29056926 0.26727179 0.65877670
0.24209336 0.17440555 0.52511853
0.17345350 0.27784811 0.62776289
0.19436661 0.29816687 0.31920799
0.21224606 0.47423975 0.31239887
0.12479801 0.40808948 0.41358649
0.63741524 0.59812614 0.46885244
0.60073879 0.31357938 0.48393436
position of ions in cartesian coordinates (Angst):
4.91537970 5.13136510 5.24787440
7.36765155 5.88195000 5.15030110
6.42776325 4.71612430 6.30461190
5.99694525 5.79720930 3.85571080
7.08155070 7.97991220 6.91765170
3.37592595 6.46612150 7.03241530
8.41624515 1.35913160 4.00171790
9.01818180 1.73184680 6.33865030
3.59920260 2.70868440 5.79455660
2.91311685 3.91192970 3.79232670
3.85290315 3.81943230 4.89675840
8.49054690 2.29681190 5.10879510
7.67856270 7.39059400 5.76340680
4.14757860 6.49773570 5.83699430
8.84166810 5.33873570 4.58078030
6.43340775 4.86699310 7.39280600
6.79836225 3.69668510 6.07646860
5.71046100 6.72491410 3.34650980
6.22173270 5.01751530 3.11034530
6.10570290 8.42989860 6.67235170
7.75897425 8.76517860 7.28394670
6.93540210 7.23823520 7.72146590
3.97474980 6.13389150 7.90082280
3.00778890 7.48301170 7.23399580
2.50634085 5.79195740 6.93449470
9.35313675 0.78490890 3.84137440
8.18484960 1.90915990 3.07760710
7.60836015 0.62746790 4.17255710
9.18082005 2.53690580 7.07215830
9.97520820 1.18184800 6.20544960
8.28984225 1.02437100 6.77209410
4.35853890 2.67271790 6.58776700
3.63140040 1.74405550 5.25118530
2.60180250 2.77848110 6.27762890
2.91549915 2.98166870 3.19207990
3.18369090 4.74239750 3.12398870
1.87197015 4.08089480 4.13586490
9.56122860 5.98126140 4.68852440
9.01108185 3.13579380 4.83934360
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 314812. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4274. kBytes
fftplans : 28192. kBytes
grid : 100736. kBytes
one-center: 239. kBytes
wavefun : 151371. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization 39.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2426
Maximum index for augmentation-charges 2164 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.6317303E+03 (-0.2765800E+04)
number of electron 92.0000000 magnetization 39.0000000
augmentation part 92.0000000 magnetization 39.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6338.96436227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49613899
PAW double counting = 2535.09324019 -2512.33111915
entropy T*S EENTRO = 0.01407650
eigenvalues EBANDS = -573.49273780
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.73033964 eV
energy without entropy = 631.71626314 energy(sigma->0) = 631.72564747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1994
total energy-change (2. order) :-0.6712857E+03 (-0.6324804E+03)
number of electron 92.0000000 magnetization 39.0000000
augmentation part 92.0000000 magnetization 39.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6338.96436227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49613899
PAW double counting = 2535.09324019 -2512.33111915
entropy T*S EENTRO = 0.00329237
eigenvalues EBANDS = -1244.76766011
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.55536680 eV
energy without entropy = -39.55865917 energy(sigma->0) = -39.55646426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1416112E+03 (-0.1403950E+03)
number of electron 92.0000000 magnetization 39.0000000
augmentation part 92.0000000 magnetization 39.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6338.96436227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49613899
PAW double counting = 2535.09324019 -2512.33111915
entropy T*S EENTRO = 0.01249299
eigenvalues EBANDS = -1386.38808294
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.16658901 eV
energy without entropy = -181.17908200 energy(sigma->0) = -181.17075334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5527414E+01 (-0.5508544E+01)
number of electron 92.0000000 magnetization 39.0000000
augmentation part 92.0000000 magnetization 39.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6338.96436227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49613899
PAW double counting = 2535.09324019 -2512.33111915
entropy T*S EENTRO = 0.01195695
eigenvalues EBANDS = -1391.91496124
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.69400335 eV
energy without entropy = -186.70596030 energy(sigma->0) = -186.69798900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1066376E+00 (-0.1065224E+00)
number of electron 91.9999995 magnetization 29.6856172
augmentation part 4.0704039 magnetization 29.7045936
Broyden mixing:
rms(total) = 0.43833E+01 rms(broyden)= 0.43815E+01
rms(prec ) = 0.47094E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6338.96436227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49613899
PAW double counting = 2535.09324019 -2512.33111915
entropy T*S EENTRO = 0.01197064
eigenvalues EBANDS = -1392.02161248
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.80064091 eV
energy without entropy = -186.81261154 energy(sigma->0) = -186.80463112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1004546E+03 (-0.2547016E+02)
number of electron 91.9999997 magnetization 22.1050506
augmentation part 3.6468793 magnetization 21.6912357
Broyden mixing:
rms(total) = 0.21123E+01 rms(broyden)= 0.21113E+01
rms(prec ) = 0.22695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6557.20856844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20214987
PAW double counting = 4384.59306699 -4364.28666591
entropy T*S EENTRO = 0.00814750
eigenvalues EBANDS = -1167.56924773
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34601453 eV
energy without entropy = -86.35416203 energy(sigma->0) = -86.34873036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5883773E+02 (-0.4658019E+01)
number of electron 91.9999998 magnetization 16.2567797
augmentation part 3.3733837 magnetization 15.9215818
Broyden mixing:
rms(total) = 0.13174E+01 rms(broyden)= 0.13172E+01
rms(prec ) = 0.13881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
1.0588 0.7845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6669.93282796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.06416297
PAW double counting = 6093.10967073 -6073.57341454
entropy T*S EENTRO = 0.00591794
eigenvalues EBANDS = -1070.77236085
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.18374852 eV
energy without entropy = -145.18966647 energy(sigma->0) = -145.18572117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1656311E+02 (-0.8256003E+00)
number of electron 91.9999998 magnetization 9.2620761
augmentation part 3.3612388 magnetization 9.0005464
Broyden mixing:
rms(total) = 0.82776E+00 rms(broyden)= 0.82769E+00
rms(prec ) = 0.87140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
1.7605 1.1189 0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6710.14832682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.48606815
PAW double counting = 7081.37452274 -7061.78871836
entropy T*S EENTRO = 0.00601039
eigenvalues EBANDS = -1037.59152004
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.74686077 eV
energy without entropy = -161.75287115 energy(sigma->0) = -161.74886423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2735870E+02 (-0.1515127E+01)
number of electron 91.9999999 magnetization 6.0283213
augmentation part 3.3652749 magnetization 5.8574921
Broyden mixing:
rms(total) = 0.35653E+00 rms(broyden)= 0.35637E+00
rms(prec ) = 0.37704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
2.2004 1.3467 0.7709 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6743.71777745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.49901656
PAW double counting = 7956.63350100 -7936.91133317
entropy T*S EENTRO = 0.00953757
eigenvalues EBANDS = -1013.53360421
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.10555651 eV
energy without entropy = -189.11509408 energy(sigma->0) = -189.10873570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1113847E+02 (-0.6036430E+00)
number of electron 91.9999999 magnetization 3.8520829
augmentation part 3.3393880 magnetization 3.6966876
Broyden mixing:
rms(total) = 0.24727E+00 rms(broyden)= 0.24711E+00
rms(prec ) = 0.26559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
1.9148 1.9148 0.8522 0.8522 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6754.84173042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.40109926
PAW double counting = 8126.43813522 -8106.65732896
entropy T*S EENTRO = 0.01730658
eigenvalues EBANDS = -1006.51660968
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.24402483 eV
energy without entropy = -200.26133141 energy(sigma->0) = -200.24979369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.5498387E+01 (-0.2601666E+00)
number of electron 91.9999999 magnetization 1.7065099
augmentation part 3.3223223 magnetization 1.6415322
Broyden mixing:
rms(total) = 0.15765E+00 rms(broyden)= 0.15759E+00
rms(prec ) = 0.16941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
2.3504 2.3504 1.1090 0.9122 0.6722 0.5931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6752.49324430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.17437120
PAW double counting = 8038.07558801 -8018.21602239
entropy T*S EENTRO = 0.01095519
eigenvalues EBANDS = -1010.20916309
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.74241219 eV
energy without entropy = -205.75336738 energy(sigma->0) = -205.74606392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1582
total energy-change (2. order) :-0.3542002E+01 (-0.1527727E+00)
number of electron 91.9999999 magnetization 0.8776874
augmentation part 3.3179253 magnetization 0.7555957
Broyden mixing:
rms(total) = 0.84701E-01 rms(broyden)= 0.84526E-01
rms(prec ) = 0.96190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
2.9278 2.5754 1.2915 0.8270 0.8270 0.5996 0.5996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6750.87517326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.26402660
PAW double counting = 7983.35141939 -7963.42471189
entropy T*S EENTRO = 0.02648759
eigenvalues EBANDS = -1012.54156579
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.28441417 eV
energy without entropy = -209.31090176 energy(sigma->0) = -209.29324336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1550
total energy-change (2. order) :-0.1075692E+01 (-0.2856597E-01)
number of electron 91.9999999 magnetization 0.4358269
augmentation part 3.3150614 magnetization 0.3224329
Broyden mixing:
rms(total) = 0.44094E-01 rms(broyden)= 0.44051E-01
rms(prec ) = 0.54826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
3.4211 2.4717 1.2917 1.0088 0.9405 0.7771 0.6206 0.6067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6750.61191261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.32773079
PAW double counting = 7952.22986750 -7932.29614262
entropy T*S EENTRO = 0.02625664
eigenvalues EBANDS = -1012.95100884
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.36010595 eV
energy without entropy = -210.38636259 energy(sigma->0) = -210.36885816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) :-0.5260600E+00 (-0.1226934E-01)
number of electron 91.9999999 magnetization 0.3736834
augmentation part 3.3150567 magnetization 0.3201367
Broyden mixing:
rms(total) = 0.57405E-01 rms(broyden)= 0.57263E-01
rms(prec ) = 0.68494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
3.5011 2.3974 1.4244 1.0499 0.9241 0.7374 0.6177 0.5965 0.5965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6750.00649881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.78154853
PAW double counting = 7916.29332358 -7896.36565917
entropy T*S EENTRO = 0.02239540
eigenvalues EBANDS = -1013.52637867
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.88616595 eV
energy without entropy = -210.90856134 energy(sigma->0) = -210.89363108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3536677E-01 (-0.1601083E-02)
number of electron 91.9999999 magnetization 0.1784407
augmentation part 3.3149136 magnetization 0.0627367
Broyden mixing:
rms(total) = 0.23952E-01 rms(broyden)= 0.23727E-01
rms(prec ) = 0.31496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
3.8907 2.3760 1.3658 1.3658 1.0080 1.0080 0.7052 0.6226 0.4877 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3714.93936644
-Hartree energ DENC = -6750.10680899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.74595581
PAW double counting = 7915.92188937 -7895.99625397
entropy T*S EENTRO = 0.02672600
eigenvalues EBANDS = -1013.42814412
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.92153271 eV
energy without entropy = -210.94825871 energy(sigma->0) = -210.93044138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------