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 2024.08.31 07:22:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 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 = 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 O 08Apr2002 :
energy of atom 3 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 0.930 0.528 0.107- 19 2.31 14 2.39 3 2.43
2 0.851 0.233 0.428- 4 2.34 13 2.38 20 2.42
3 0.135 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.093 0.284 0.334- 18 2.29 2 2.34 7 2.35 8 2.61
5 0.818 0.332 0.027- 14 2.34 23 2.34 7 2.35 10 2.38
6 0.957 0.421 0.518- 8 2.33 13 2.37 24 2.39 11 2.42 9 2.62
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.406 0.391- 3 2.31 6 2.33 22 2.37 4 2.61 18 2.63
9 0.833 0.545 0.523- 11 2.36 27 2.36 6 2.62
10 0.772 0.243 0.882- 28 2.38 5 2.38 12 2.40 31 2.46
11 0.063 0.510 0.653- 16 2.35 9 2.36 6 2.42 25 2.43
12 0.015 0.205 0.761- 26 2.35 10 2.40 15 2.52
13 0.902 0.310 0.594- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.443 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.098 0.434 0.819- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.422 0.461 0.122- 19 2.30 30 2.33 3 2.35 23 2.49
18 0.365 0.290 0.421- 4 2.29 29 2.33 20 2.35 8 2.63
19 0.690 0.482 0.208- 17 2.30 1 2.31 24 2.34
20 0.643 0.313 0.341- 23 2.34 18 2.35 24 2.41 2 2.42
21 0.327 0.317 0.011- 7 2.34 26 2.35 30 2.38 23 2.38
22 0.434 0.438 0.521- 8 2.37 24 2.38 29 2.44 27 2.46 25 2.49
23 0.563 0.348 0.143- 20 2.34 5 2.34 21 2.38 17 2.49
24 0.693 0.429 0.401- 19 2.34 22 2.38 6 2.39 20 2.41
25 0.318 0.556 0.550- 35 1.73 11 2.43 22 2.49 27 2.55
26 0.275 0.231 0.865- 12 2.35 21 2.35 28 2.40 15 2.51
27 0.599 0.516 0.655- 35 1.69 32 2.35 9 2.36 22 2.46 25 2.55
28 0.538 0.209 0.753- 10 2.38 26 2.40 31 2.53
29 0.397 0.329 0.623- 18 2.33 15 2.33 31 2.37 22 2.44
30 0.368 0.426 0.920- 32 2.32 17 2.33 16 2.34 21 2.38
31 0.669 0.326 0.727- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.53
32 0.630 0.436 0.814- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.654 0.704 0.623- 34 0.71
34 0.667 0.715 0.561- 33 0.71
35 0.453 0.581 0.670- 27 1.69 25 1.73
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.929542670 0.527672040 0.106814620
0.850594360 0.233129350 0.428094500
0.135391920 0.447969560 0.196489460
0.092980370 0.283696040 0.334308560
0.817980010 0.332250960 0.026911460
0.957152620 0.421342210 0.518214310
0.082076590 0.333355820 0.137206140
0.199341530 0.406109310 0.390519550
0.832703850 0.545231120 0.523065780
0.772000240 0.243452040 0.881877950
0.062556320 0.510248790 0.652989010
0.015010300 0.205439890 0.760667270
0.902085520 0.310231910 0.593530710
0.863739900 0.442995520 0.955125630
0.139092560 0.323355340 0.736968380
0.098200870 0.434438870 0.819093120
0.421743240 0.461338550 0.122126690
0.364654940 0.289884080 0.421462210
0.690388870 0.482354020 0.208028220
0.642974520 0.312844850 0.341212550
0.327015580 0.317326390 0.011165030
0.433799360 0.438163480 0.520984350
0.562972100 0.347856320 0.142757500
0.692689280 0.429093390 0.401389880
0.318086310 0.555629240 0.549595140
0.274507370 0.231426490 0.865438950
0.598877440 0.516365910 0.654774860
0.538147160 0.208660240 0.752573440
0.396844090 0.328697330 0.622982260
0.367948960 0.426217180 0.920142720
0.669018480 0.325860800 0.727258540
0.630435040 0.436115180 0.814325420
0.654267380 0.703811720 0.622706390
0.667499340 0.715449990 0.561361840
0.453141170 0.580658210 0.669729790
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.134E-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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 36
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92954267 0.52767204 0.10681462
0.85059436 0.23312935 0.42809450
0.13539192 0.44796956 0.19648946
0.09298037 0.28369604 0.33430856
0.81798001 0.33225096 0.02691146
0.95715262 0.42134221 0.51821431
0.08207659 0.33335582 0.13720614
0.19934153 0.40610931 0.39051955
0.83270385 0.54523112 0.52306578
0.77200024 0.24345204 0.88187795
0.06255632 0.51024879 0.65298901
0.01501030 0.20543989 0.76066727
0.90208552 0.31023191 0.59353071
0.86373990 0.44299552 0.95512563
0.13909256 0.32335534 0.73696838
0.09820087 0.43443887 0.81909312
0.42174324 0.46133855 0.12212669
0.36465494 0.28988408 0.42146221
0.69038887 0.48235402 0.20802822
0.64297452 0.31284485 0.34121255
0.32701558 0.31732639 0.01116503
0.43379936 0.43816348 0.52098435
0.56297210 0.34785632 0.14275750
0.69268928 0.42909339 0.40138988
0.31808631 0.55562924 0.54959514
0.27450737 0.23142649 0.86543895
0.59887744 0.51636591 0.65477486
0.53814716 0.20866024 0.75257344
0.39684409 0.32869733 0.62298226
0.36794896 0.42621718 0.92014272
0.66901848 0.32586080 0.72725854
0.63043504 0.43611518 0.81432542
0.65426738 0.70381172 0.62270639
0.66749934 0.71544999 0.56136184
0.45314117 0.58065821 0.66972979
position of ions in cartesian coordinates (Angst):
7.12317843 10.37566809 1.15757781
6.51818964 4.58404572 4.63937140
1.03752182 8.80847026 2.12940737
0.71251787 5.57834360 3.62298878
6.26826261 6.53308385 0.29164649
7.33475624 8.28489401 5.61602321
0.62896112 6.55480882 1.48693861
1.52757408 7.98536797 4.23216190
6.38109287 10.72093404 5.66859985
5.91591504 4.78702181 9.55714063
0.47937534 10.03307298 7.07661168
0.11502543 4.03958510 8.24354898
6.91277155 6.10012107 6.43224662
6.61892523 8.71066521 10.35094478
1.06588020 6.35816839 7.98671795
0.75252309 8.54241494 8.87672511
3.23186062 9.07134604 1.32351869
2.79438727 5.70001965 4.56749555
5.29051895 9.48457533 2.25445591
4.92717804 6.15149957 3.69780912
2.50595309 6.23962054 0.12099833
3.32424788 8.61565232 5.64604286
4.31411150 6.83993361 1.54710014
5.30814722 8.43730624 4.34996649
2.43752720 10.92539331 5.95610543
2.10357743 4.55056222 9.37898692
4.58925771 10.15335452 7.09596540
4.12387550 4.10290717 8.15583404
3.04105595 6.46320847 6.75142073
2.81962968 8.38075103 9.97182589
5.12675551 6.40743350 7.88148989
4.83108676 8.57537640 8.82505630
5.01371636 13.83912023 6.74843105
5.11511419 14.06796470 6.08362421
3.47246610 11.41754045 7.25803586
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 655266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4137 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6096105E+03 (-0.3899265E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12263.25620392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11266836
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00115311
eigenvalues EBANDS = -187.25626737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.61049030 eV
energy without entropy = 609.60933719 energy(sigma->0) = 609.61010593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6960715E+03 (-0.6597646E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12263.25620392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11266836
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02409327
eigenvalues EBANDS = -883.30250031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.46098902 eV
energy without entropy = -86.43689575 energy(sigma->0) = -86.45295793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7572528E+02 (-0.7394508E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12263.25620392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11266836
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02589476
eigenvalues EBANDS = -959.02598361
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.18627381 eV
energy without entropy = -162.16037906 energy(sigma->0) = -162.17764223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3048253E+01 (-0.3026368E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12263.25620392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11266836
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02784840
eigenvalues EBANDS = -962.07228279
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.23452664 eV
energy without entropy = -165.20667823 energy(sigma->0) = -165.22524383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1392891E+00 (-0.1392099E+00)
number of electron 135.9999977 magnetization 30.2966843
augmentation part -6.9894752 magnetization 27.0750928
Broyden mixing:
rms(total) = 0.25325E+01 rms(broyden)= 0.25323E+01
rms(prec ) = 0.26711E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12263.25620392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11266836
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02794379
eigenvalues EBANDS = -962.21147650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.37381573 eV
energy without entropy = -165.34587194 energy(sigma->0) = -165.36450114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4299366E+03 (-0.2968251E+03)
number of electron 135.9999986 magnetization 30.0095047
augmentation part -6.9038735 magnetization 29.5378781
Broyden mixing:
rms(total) = 0.68688E+01 rms(broyden)= 0.68540E+01
rms(prec ) = 0.70903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0467
0.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12371.89727310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.90851227
PAW double counting = 6198.14827016 -5638.79142583
entropy T*S EENTRO = -0.01554858
eigenvalues EBANDS = -1299.71016863
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -595.31046193 eV
energy without entropy = -595.29491335 energy(sigma->0) = -595.30527907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4712616E+03 (-0.2829453E+03)
number of electron 135.9999984 magnetization 26.0211952
augmentation part -7.1774342 magnetization 24.0324124
Broyden mixing:
rms(total) = 0.18866E+01 rms(broyden)= 0.18503E+01
rms(prec ) = 0.19436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3873
0.7023 0.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12369.41551021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.66401344
PAW double counting = 6508.07506777 -5948.52459897
entropy T*S EENTRO = -0.00929329
eigenvalues EBANDS = -833.37473568
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.04888749 eV
energy without entropy = -124.03959420 energy(sigma->0) = -124.04578973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1721986E+01 (-0.7891300E+01)
number of electron 135.9999981 magnetization 19.7719527
augmentation part -7.1033551 magnetization 17.9365792
Broyden mixing:
rms(total) = 0.11424E+01 rms(broyden)= 0.11399E+01
rms(prec ) = 0.11896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
1.6337 0.0672 0.6022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12430.19544093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.10868814
PAW double counting = 9082.05266564 -8523.27903148
entropy T*S EENTRO = -0.01686844
eigenvalues EBANDS = -780.08770656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.77087357 eV
energy without entropy = -125.75400513 energy(sigma->0) = -125.76525076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4863286E+01 (-0.1832734E+01)
number of electron 135.9999980 magnetization 16.7187138
augmentation part -6.9676357 magnetization 14.9212616
Broyden mixing:
rms(total) = 0.78991E+00 rms(broyden)= 0.78966E+00
rms(prec ) = 0.82073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8170
1.9074 0.0673 0.6466 0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12512.93233062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.71786049
PAW double counting = 12583.25729376 -12024.82907117
entropy T*S EENTRO = -0.01346375
eigenvalues EBANDS = -699.53635148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.90758741 eV
energy without entropy = -120.89412367 energy(sigma->0) = -120.90309950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8888348E+01 (-0.2483312E+00)
number of electron 135.9999980 magnetization 13.0432859
augmentation part -6.9453574 magnetization 11.3152007
Broyden mixing:
rms(total) = 0.61164E+00 rms(broyden)= 0.61162E+00
rms(prec ) = 0.62068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
2.2716 0.0673 0.8935 0.8935 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12544.85769561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.68033642
PAW double counting = 13613.57559338 -13055.62674362
entropy T*S EENTRO = -0.00908709
eigenvalues EBANDS = -670.06186218
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.79593521 eV
energy without entropy = -129.78684812 energy(sigma->0) = -129.79290618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1657413E+02 (-0.4421901E+01)
number of electron 135.9999980 magnetization 12.8600330
augmentation part -6.9230667 magnetization 11.7029468
Broyden mixing:
rms(total) = 0.82876E+00 rms(broyden)= 0.82856E+00
rms(prec ) = 0.88579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
2.2359 0.9285 0.9285 0.6034 0.0673 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12557.23578819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.69140408
PAW double counting = 13959.94779688 -13402.26802377
entropy T*S EENTRO = -0.00090791
eigenvalues EBANDS = -666.98593370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.37006444 eV
energy without entropy = -146.36915654 energy(sigma->0) = -146.36976181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.5984563E+01 (-0.1480750E+01)
number of electron 135.9999979 magnetization 12.7739836
augmentation part -6.9464614 magnetization 11.6613787
Broyden mixing:
rms(total) = 0.85589E+00 rms(broyden)= 0.85585E+00
rms(prec ) = 0.91583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
2.2216 0.9393 0.9393 0.6020 0.0673 0.0990 0.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12555.11807130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.30376721
PAW double counting = 13882.66445484 -13324.94736451
entropy T*S EENTRO = -0.00071778
eigenvalues EBANDS = -674.51335824
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.35462787 eV
energy without entropy = -152.35391009 energy(sigma->0) = -152.35438861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6638050E+00 (-0.1267872E+00)
number of electron 135.9999979 magnetization 12.7721449
augmentation part -6.9433693 magnetization 11.6849831
Broyden mixing:
rms(total) = 0.86834E+00 rms(broyden)= 0.86832E+00
rms(prec ) = 0.92932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
2.2207 0.9397 0.9397 0.6032 0.0673 0.1734 0.1734 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12554.61210953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.45831225
PAW double counting = 13843.36975768 -13285.63985476
entropy T*S EENTRO = -0.00037695
eigenvalues EBANDS = -675.54173334
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.01843283 eV
energy without entropy = -153.01805588 energy(sigma->0) = -153.01830718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.2981861E-01 (-0.2604737E-02)
number of electron 135.9999979 magnetization 12.7685818
augmentation part -6.9431217 magnetization 11.6824670
Broyden mixing:
rms(total) = 0.86632E+00 rms(broyden)= 0.86631E+00
rms(prec ) = 0.92730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5971
2.2178 0.9410 0.9410 0.6032 0.0673 0.1885 0.1885 0.1135 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12554.62644226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.44508985
PAW double counting = 13842.52331320 -13284.79338243
entropy T*S EENTRO = -0.00035454
eigenvalues EBANDS = -675.51085468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.98861422 eV
energy without entropy = -152.98825968 energy(sigma->0) = -152.98849604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2903557E-01 (-0.4031636E-03)
number of electron 135.9999979 magnetization 12.3281831
augmentation part -6.9434262 magnetization 11.2456010
Broyden mixing:
rms(total) = 0.86461E+00 rms(broyden)= 0.86461E+00
rms(prec ) = 0.92550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7033
2.2159 0.9368 0.9368 0.5510 0.5510 0.6034 0.0673 0.4390 0.4390 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12554.51738757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.46455021
PAW double counting = 13835.20752860 -13277.47625251
entropy T*S EENTRO = -0.00017350
eigenvalues EBANDS = -675.63101092
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.01764979 eV
energy without entropy = -153.01747629 energy(sigma->0) = -153.01759196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.2691237E+01 (-0.2869154E+01)
number of electron 135.9999979 magnetization 12.2042214
augmentation part -6.9513633 magnetization 11.2486374
Broyden mixing:
rms(total) = 0.75407E+00 rms(broyden)= 0.75394E+00
rms(prec ) = 0.81050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
2.2653 0.9261 0.9261 0.6168 0.6168 0.6037 0.0673 0.4557 0.4557 0.2860
0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12554.13146938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.64044445
PAW double counting = 13733.80949691 -13176.02227646
entropy T*S EENTRO = 0.00549825
eigenvalues EBANDS = -673.21141408
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.32641288 eV
energy without entropy = -150.33191113 energy(sigma->0) = -150.32824563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1066346E+01 (-0.3721064E+00)
number of electron 135.9999978 magnetization 12.2018102
augmentation part -6.9504550 magnetization 11.2624158
Broyden mixing:
rms(total) = 0.75558E+00 rms(broyden)= 0.75556E+00
rms(prec ) = 0.81071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
2.2637 0.9268 0.9268 0.6300 0.6300 0.6049 0.4347 0.4347 0.0673 0.2567
0.2206 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12554.53814101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.44728137
PAW double counting = 13805.48896563 -13247.66922562
entropy T*S EENTRO = 0.00544211
eigenvalues EBANDS = -671.96402331
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.26006724 eV
energy without entropy = -149.26550935 energy(sigma->0) = -149.26188128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5830519E+00 (-0.1662486E+00)
number of electron 135.9999978 magnetization 12.1665088
augmentation part -6.9500745 magnetization 11.2261823
Broyden mixing:
rms(total) = 0.74704E+00 rms(broyden)= 0.74704E+00
rms(prec ) = 0.80114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
2.2735 0.9282 0.9282 0.6809 0.6809 0.6040 0.4491 0.4491 0.0673 0.2357
0.2357 0.1913 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12554.60489197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.43675513
PAW double counting = 13804.38501494 -13246.56124905
entropy T*S EENTRO = 0.00547507
eigenvalues EBANDS = -671.32880547
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.67701529 eV
energy without entropy = -148.68249036 energy(sigma->0) = -148.67884031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3774913E+00 (-0.3462632E+00)
number of electron 135.9999978 magnetization 11.9021227
augmentation part -6.9481713 magnetization 10.9702132
Broyden mixing:
rms(total) = 0.75538E+00 rms(broyden)= 0.75537E+00
rms(prec ) = 0.81059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6540
2.2762 0.8552 0.8552 0.9380 0.9380 0.6069 0.4399 0.4399 0.0673 0.4317
0.4317 0.3225 0.3225 0.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12554.75180954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.06048575
PAW double counting = 13828.64857377 -13270.78974170
entropy T*S EENTRO = 0.00567024
eigenvalues EBANDS = -671.97090996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.05450661 eV
energy without entropy = -149.06017685 energy(sigma->0) = -149.05639669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.4891236E+01 (-0.1138143E+02)
number of electron 135.9999979 magnetization 10.5114070
augmentation part -6.9520358 magnetization 9.6639621
Broyden mixing:
rms(total) = 0.66787E+00 rms(broyden)= 0.66780E+00
rms(prec ) = 0.71508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
2.2717 1.0456 1.0456 1.0096 0.5500 0.5500 0.7799 0.5129 0.5129 0.6393
0.0673 0.4534 0.4534 0.2651 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12554.53071092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.79113252
PAW double counting = 13768.88266707 -13210.89490362
entropy T*S EENTRO = 0.00930542
eigenvalues EBANDS = -668.70269221
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.16327044 eV
energy without entropy = -144.17257586 energy(sigma->0) = -144.16637224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3670637E+00 (-0.2674915E+01)
number of electron 135.9999979 magnetization 5.1602631
augmentation part -6.9428228 magnetization 4.6246146
Broyden mixing:
rms(total) = 0.64582E+00 rms(broyden)= 0.64575E+00
rms(prec ) = 0.68603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7571
2.4270 1.3294 1.3294 0.7782 0.7782 1.0747 0.5399 0.5399 0.0673 0.6796
0.6701 0.4747 0.4747 0.4072 0.2720 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12551.02055776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.81598564
PAW double counting = 13477.98020226 -12919.59977551
entropy T*S EENTRO = 0.00864456
eigenvalues EBANDS = -674.94705838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.53033413 eV
energy without entropy = -144.53897869 energy(sigma->0) = -144.53321565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1290965E+02 (-0.8495457E+01)
number of electron 135.9999980 magnetization 4.8008123
augmentation part -6.9364501 magnetization 4.8933872
Broyden mixing:
rms(total) = 0.15607E+01 rms(broyden)= 0.15605E+01
rms(prec ) = 0.15879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.4021 1.2764 1.2764 1.2351 0.7712 0.7712 0.5333 0.5333 0.7424 0.6355
0.0673 0.4520 0.4520 0.4022 0.2752 0.2752 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12545.99511758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.15539334
PAW double counting = 12645.69571032 -12092.42134675
entropy T*S EENTRO = 0.01983024
eigenvalues EBANDS = -675.62855931
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.62068008 eV
energy without entropy = -131.64051033 energy(sigma->0) = -131.62729017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.9722545E+00 (-0.7264430E+00)
number of electron 135.9999980 magnetization 3.4468532
augmentation part -6.9392425 magnetization 3.5432833
Broyden mixing:
rms(total) = 0.14602E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.14932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7688
2.1039 2.1039 1.3009 1.3009 0.7721 0.7721 0.5411 0.5411 0.7450 0.7450
0.0673 0.5524 0.5524 0.4262 0.4262 0.3621 0.2627 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12544.76332324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.18176657
PAW double counting = 12623.52579567 -12067.15002760
entropy T*S EENTRO = 0.02231949
eigenvalues EBANDS = -679.91012865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.59293457 eV
energy without entropy = -132.61525406 energy(sigma->0) = -132.60037440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1949477E+02 (-0.2001867E+02)
number of electron 135.9999983 magnetization 3.3834934
augmentation part -7.0062372 magnetization 1.9246677
Broyden mixing:
rms(total) = 0.21409E+01 rms(broyden)= 0.21408E+01
rms(prec ) = 0.22657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.2742 2.2742 1.2039 1.2039 0.7874 0.7874 0.5517 0.5517 0.7562 0.7562
0.0673 0.5516 0.5516 0.4364 0.4364 0.3732 0.2637 0.2637 0.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12537.23087594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.99661132
PAW double counting = 12334.43613173 -11800.92431104
entropy T*S EENTRO = -0.00763630
eigenvalues EBANDS = -686.22859717
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.08770370 eV
energy without entropy = -152.08006741 energy(sigma->0) = -152.08515827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.2758535E+03 (-0.2745793E+03)
number of electron 135.9999986 magnetization 2.9663495
augmentation part -6.7617233 magnetization 3.5507444
Broyden mixing:
rms(total) = 0.62677E+01 rms(broyden)= 0.62109E+01
rms(prec ) = 0.65955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
2.5135 2.5135 1.0855 1.0855 0.7996 0.7996 0.7795 0.7795 0.5560 0.5560
0.5364 0.5364 0.4370 0.4370 0.0673 0.3686 0.2627 0.2627 0.1793 0.0264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12541.88770503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.62968571
PAW double counting = 12452.28428186 -11877.69968420
entropy T*S EENTRO = 0.01188585
eigenvalues EBANDS = -990.88444375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.94115464 eV
energy without entropy = -427.95304049 energy(sigma->0) = -427.94511659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.4285042E+02 (-0.7918019E+02)
number of electron 135.9999985 magnetization 2.8500164
augmentation part -6.8037270 magnetization 4.4906890
Broyden mixing:
rms(total) = 0.90547E+01 rms(broyden)= 0.90367E+01
rms(prec ) = 0.94078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
2.6112 2.6112 1.0761 1.0761 0.8024 0.8024 0.5556 0.5556 0.7772 0.7772
0.4445 0.4445 0.5279 0.5279 0.3938 0.0673 0.2652 0.2652 0.1461 0.0308
0.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12541.43118116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.61112473
PAW double counting = 12361.56320003 -11784.16874065
entropy T*S EENTRO = -0.03190225
eigenvalues EBANDS = -949.27518495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.09073738 eV
energy without entropy = -385.05883513 energy(sigma->0) = -385.08010330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2468826E+03 (-0.6484438E+03)
number of electron 135.9999982 magnetization 2.3704604
augmentation part -6.9485729 magnetization 1.4605454
Broyden mixing:
rms(total) = 0.21738E+01 rms(broyden)= 0.18801E+01
rms(prec ) = 0.19308E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
3.1235 3.1235 0.8471 0.8471 0.8193 0.8193 0.8560 0.8560 0.5787 0.5787
0.5968 0.5968 0.4792 0.4792 0.0673 0.3781 0.2630 0.2630 0.2636 0.2636
0.0263 0.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12541.56242747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.73197602
PAW double counting = 12278.35655231 -11722.05819343
entropy T*S EENTRO = -0.00984566
eigenvalues EBANDS = -684.06640596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.20809991 eV
energy without entropy = -138.19825425 energy(sigma->0) = -138.20481802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3824204E+01 (-0.1398691E+01)
number of electron 135.9999981 magnetization 2.4556604
augmentation part -6.9125892 magnetization 2.4283438
Broyden mixing:
rms(total) = 0.17916E+01 rms(broyden)= 0.17771E+01
rms(prec ) = 0.18224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.9443 2.9443 0.8791 0.8791 0.7848 0.7848 0.8901 0.8901 0.5861 0.5861
0.5144 0.5144 0.5493 0.5493 0.0673 0.4162 0.2751 0.2751 0.2667 0.2667
0.2528 0.0265 0.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12531.04041493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.12872227
PAW double counting = 11980.04356730 -11419.91426659
entropy T*S EENTRO = 0.02684385
eigenvalues EBANDS = -699.88350800
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.03230430 eV
energy without entropy = -142.05914815 energy(sigma->0) = -142.04125225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.5054384E+02 (-0.1958305E+02)
number of electron 135.9999983 magnetization 2.4326603
augmentation part -6.7549601 magnetization 2.3000727
Broyden mixing:
rms(total) = 0.38205E+01 rms(broyden)= 0.38058E+01
rms(prec ) = 0.38767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
2.9461 2.9461 0.8773 0.8773 0.7779 0.7779 0.8878 0.8878 0.5872 0.5872
0.5162 0.5162 0.5452 0.5452 0.4125 0.0673 0.2780 0.2780 0.2663 0.2663
0.2469 0.0079 0.0265 0.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12531.33025700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.03333966
PAW double counting = 12049.48014319 -11482.66031329
entropy T*S EENTRO = 0.02675768
eigenvalues EBANDS = -754.92333065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.57614341 eV
energy without entropy = -192.60290109 energy(sigma->0) = -192.58506264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5103265E+02 (-0.3527198E+02)
number of electron 135.9999981 magnetization 2.3157977
augmentation part -6.8791577 magnetization 2.2726942
Broyden mixing:
rms(total) = 0.16172E+01 rms(broyden)= 0.16019E+01
rms(prec ) = 0.16437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6694
3.3219 2.6181 0.9218 0.9218 0.7318 0.7318 0.8792 0.8792 0.5609 0.5609
0.6109 0.6109 0.5446 0.5446 0.3968 0.3968 0.3629 0.0673 0.2615 0.2615
0.2431 0.2431 0.0265 0.0265 0.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8982.77640864
-Hartree energ DENC = -12531.44607025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.69301240
PAW double counting = 12042.47273964 -11482.59392547
entropy T*S EENTRO = 0.02756241
eigenvalues EBANDS = -698.17498463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.54349438 eV
energy without entropy = -141.57105679 energy(sigma->0) = -141.55268185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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