vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 03:21:11
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.698 0.531 0.118- 8 2.50
2 0.456 0.086 0.587-
3 0.866 0.296 0.926- 34 1.10 27 1.16
4 0.977 0.788 0.029- 23 1.57 32 1.96 30 2.04
5 0.909 0.784 0.346- 23 2.17 28 2.66
6 0.503 0.400 0.796-
7 0.165 0.330 0.652- 21 1.66
8 0.015 0.522 0.067- 18 2.03 1 2.50
9 0.998 0.300 0.272-
10 0.460 0.991 0.375-
11 0.051 0.808 0.603-
12 0.903 0.528 0.513- 16 1.22 26 1.65 20 2.49
13 0.351 0.083 0.155-
14 0.811 0.927 0.942- 29 0.40 15 0.73 24 2.54
15 0.771 0.897 0.970- 29 0.61 14 0.73 24 2.25
16 0.828 0.564 0.439- 12 1.22 20 1.59
17 0.290 0.241 0.186-
18 0.946 0.442 0.959- 27 1.92 8 2.03
19 0.644 0.719 0.848-
20 0.742 0.636 0.470- 16 1.59 33 1.78 28 2.43 12 2.49
21 0.213 0.254 0.598- 7 1.66
22 0.281 0.685 0.003- 30 2.17 32 2.40
23 0.002 0.759 0.162- 4 1.57 5 2.17
24 0.799 0.913 0.175- 25 1.62 29 2.15 15 2.25 14 2.54
25 0.005 0.933 0.170- 24 1.62 29 2.55
26 0.096 0.516 0.577- 35 1.38 12 1.65
27 0.902 0.347 0.973- 3 1.16 18 1.92
28 0.593 0.739 0.404- 20 2.43 5 2.66
29 0.816 0.922 0.978- 14 0.40 15 0.61 24 2.15 25 2.55
30 0.136 0.756 0.890- 32 0.72 4 2.04 22 2.17
31 0.008 0.067 0.396-
32 0.056 0.738 0.884- 30 0.72 4 1.96 22 2.40
33 0.631 0.599 0.597- 20 1.78
34 0.813 0.277 0.838- 3 1.10
35 0.233 0.561 0.558- 26 1.38
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.698207310 0.530559340 0.118436740
0.455768650 0.086414160 0.587165310
0.865665240 0.295764620 0.926163340
0.976908570 0.788441190 0.029147850
0.909225840 0.784392990 0.346142550
0.503369560 0.400454540 0.796449250
0.164595690 0.330069300 0.652014150
0.015321390 0.522097600 0.066699710
0.997984860 0.299585600 0.271691350
0.460478270 0.990573220 0.374949940
0.051391930 0.807744390 0.603271850
0.902561890 0.528482720 0.513348800
0.351428150 0.082938180 0.154784170
0.811375800 0.926876000 0.942181280
0.770965510 0.896683620 0.970130920
0.828186890 0.564419580 0.438741360
0.289613000 0.240970640 0.185610860
0.945636970 0.442152580 0.958828880
0.643909190 0.719337180 0.847626250
0.742232010 0.636106940 0.469984530
0.213074350 0.253535250 0.598291630
0.281382200 0.684570810 0.003215770
0.002250760 0.759044920 0.162228360
0.798903020 0.913484040 0.174839720
0.004930930 0.932801560 0.169920650
0.096130440 0.516407390 0.577214550
0.901755420 0.346502930 0.973433790
0.592842680 0.738978630 0.404275790
0.816415020 0.921618790 0.977627490
0.135812760 0.756040220 0.890026620
0.008199210 0.066941970 0.395727530
0.055565810 0.737545100 0.883586070
0.631096090 0.598998190 0.597015030
0.813065370 0.276829450 0.837752750
0.233226440 0.560680930 0.557996820
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= 88
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 1 2
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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
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 = 0.28E-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 20
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)
0.69820731 0.53055934 0.11843674
0.45576865 0.08641416 0.58716531
0.86566524 0.29576462 0.92616334
0.97690857 0.78844119 0.02914785
0.90922584 0.78439299 0.34614255
0.50336956 0.40045454 0.79644925
0.16459569 0.33006930 0.65201415
0.01532139 0.52209760 0.06669971
0.99798486 0.29958560 0.27169135
0.46047827 0.99057322 0.37494994
0.05139193 0.80774439 0.60327185
0.90256189 0.52848272 0.51334880
0.35142815 0.08293818 0.15478417
0.81137580 0.92687600 0.94218128
0.77096551 0.89668362 0.97013092
0.82818689 0.56441958 0.43874136
0.28961300 0.24097064 0.18561086
0.94563697 0.44215258 0.95882888
0.64390919 0.71933718 0.84762625
0.74223201 0.63610694 0.46998453
0.21307435 0.25353525 0.59829163
0.28138220 0.68457081 0.00321577
0.00225076 0.75904492 0.16222836
0.79890302 0.91348404 0.17483972
0.00493093 0.93280156 0.16992065
0.09613044 0.51640739 0.57721455
0.90175542 0.34650293 0.97343379
0.59284268 0.73897863 0.40427579
0.81641502 0.92161879 0.97762749
0.13581276 0.75604022 0.89002662
0.00819921 0.06694197 0.39572753
0.05556581 0.73754510 0.88358607
0.63109609 0.59899819 0.59701503
0.81306537 0.27682945 0.83775275
0.23322644 0.56068093 0.55799682
position of ions in cartesian coordinates (Angst):
5.35043244 10.43244136 1.28352974
3.49260074 1.69917027 6.36326313
6.63367930 5.81564930 10.03707292
7.48614806 15.50319796 0.31588283
6.96748853 15.42359780 3.75123681
3.85737128 7.87417767 8.63132760
1.26131323 6.49018565 7.06604687
0.11740934 10.26605732 0.72284210
7.64765778 5.89078161 2.94438980
3.52869103 19.47774028 4.06342999
0.39382150 15.88275872 6.53781389
6.91642202 10.39160857 5.56329442
2.69302906 1.63082173 1.67743629
6.21765389 18.22525548 10.21066350
5.90798580 17.63157969 10.51356101
6.34647896 11.09823864 4.75475419
2.21933338 4.73822979 2.01151315
7.24651066 8.69409040 10.39107787
4.93434051 14.14439890 9.18594605
5.68779812 12.50783437 5.09334455
1.63281005 4.98528897 6.48384195
2.15625994 13.46078429 0.03485014
0.01724780 14.92517617 1.75811092
6.12207373 17.96192803 1.89478350
0.03778621 18.34177035 1.84147426
0.73665717 10.15417015 6.25542415
6.91024196 6.81332176 10.54935508
4.54301274 14.53061070 4.38124185
6.25626994 18.12188243 10.59480329
1.04074676 14.86609445 9.64544989
0.06283137 1.31628665 4.28860213
0.42580636 14.50242306 9.57565197
4.83615245 11.77816131 6.47000710
6.23060124 5.44332516 9.07894437
1.78723753 11.02472519 6.04715662
--------------------------------------------------------------------------------------------------------
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 186675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1055 (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 : 1408
total energy-change (2. order) : 0.1593092E+04 (-0.3870081E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2438.55883244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.95944893
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00888807
eigenvalues EBANDS = -210.03724291
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1593.09229060 eV
energy without entropy = 1593.08340253 energy(sigma->0) = 1593.08932791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6978257E+03 (-0.6741707E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2438.55883244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.95944893
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01916696
eigenvalues EBANDS = -907.83485155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 895.26662693 eV
energy without entropy = 895.28579389 energy(sigma->0) = 895.27301592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2094333E+03 (-0.2028643E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2438.55883244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.95944893
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00996776
eigenvalues EBANDS = -1117.27736373
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 685.83331394 eV
energy without entropy = 685.84328171 energy(sigma->0) = 685.83663653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.6631717E+02 (-0.6392965E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2438.55883244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.95944893
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00262351
eigenvalues EBANDS = -1183.60712413
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 619.51614482 eV
energy without entropy = 619.51352131 energy(sigma->0) = 619.51527032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1836987E+02 (-0.1778671E+02)
number of electron 135.9999952 magnetization 0.0559927
augmentation part -9.3138161 magnetization 0.3234895
Broyden mixing:
rms(total) = 0.35720E+03 rms(broyden)= 0.35720E+03
rms(prec ) = 0.35722E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2438.55883244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.95944893
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01443645
eigenvalues EBANDS = -1201.98880517
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 601.14627673 eV
energy without entropy = 601.13184027 energy(sigma->0) = 601.14146458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1378845E+03 (-0.5165659E+02)
number of electron 135.9999962 magnetization 0.0307278
augmentation part -7.8750984 magnetization 0.1715471
Broyden mixing:
rms(total) = 0.61177E+02 rms(broyden)= 0.61177E+02
rms(prec ) = 0.61254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2796.49619009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.00310707
PAW double counting = 13744159.82092248-13743607.08661151
entropy T*S EENTRO = 0.00099840
eigenvalues EBANDS = -708.67553942
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 739.03079701 eV
energy without entropy = 739.02979860 energy(sigma->0) = 739.03046420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1674897E+02 (-0.2464836E+02)
number of electron 135.9999962 magnetization 0.0246943
augmentation part -8.1449054 magnetization -0.0006237
Broyden mixing:
rms(total) = 0.85474E+02 rms(broyden)= 0.85474E+02
rms(prec ) = 0.85566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
1.4604 0.5760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2704.69308752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.15008374
PAW double counting = 12022314.27186014-12021762.46956133
entropy T*S EENTRO = -0.01076071
eigenvalues EBANDS = -818.13686525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 722.28182579 eV
energy without entropy = 722.29258650 energy(sigma->0) = 722.28541269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1001487E+01 (-0.1912080E+02)
number of electron 135.9999962 magnetization 0.0275062
augmentation part -7.7446284 magnetization -0.0372009
Broyden mixing:
rms(total) = 0.62296E+02 rms(broyden)= 0.62296E+02
rms(prec ) = 0.62400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
1.4122 0.6240 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2816.31155201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.95932506
PAW double counting = 17436293.52377236-17435743.03852353
entropy T*S EENTRO = 0.00056926
eigenvalues EBANDS = -707.40195201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.28331320 eV
energy without entropy = 723.28274394 energy(sigma->0) = 723.28312345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2095040E+02 (-0.6982882E+01)
number of electron 135.9999964 magnetization -0.0008854
augmentation part -8.0629140 magnetization 0.2609384
Broyden mixing:
rms(total) = 0.54554E+02 rms(broyden)= 0.54554E+02
rms(prec ) = 0.54601E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7365
1.3849 0.6013 0.4800 0.4800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2793.23016275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.01333472
PAW double counting = 16344042.52369167-16343491.96617077
entropy T*S EENTRO = 0.02503553
eigenvalues EBANDS = -709.57567022
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 744.23371293 eV
energy without entropy = 744.20867740 energy(sigma->0) = 744.22536775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.3437591E+01 (-0.2268227E+01)
number of electron 135.9999961 magnetization -0.0029343
augmentation part -7.9820506 magnetization 0.2736014
Broyden mixing:
rms(total) = 0.49815E+02 rms(broyden)= 0.49815E+02
rms(prec ) = 0.49882E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6252
1.3933 0.6023 0.4989 0.4989 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2794.42102919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.74952114
PAW double counting = 15815069.88536777-15814519.51397740
entropy T*S EENTRO = -0.04640532
eigenvalues EBANDS = -711.82863721
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 740.79612171 eV
energy without entropy = 740.84252703 energy(sigma->0) = 740.81159015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.8569214E+00 (-0.1011172E+01)
number of electron 135.9999960 magnetization -0.0645281
augmentation part -7.9604041 magnetization 0.3041872
Broyden mixing:
rms(total) = 0.52299E+02 rms(broyden)= 0.52299E+02
rms(prec ) = 0.52364E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5886
1.0619 0.7962 0.5231 0.5231 0.3137 0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2795.31485585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.70942586
PAW double counting = 15800971.19100075-15800420.83293017
entropy T*S EENTRO = -0.06397465
eigenvalues EBANDS = -711.80093807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 739.93920034 eV
energy without entropy = 740.00317499 energy(sigma->0) = 739.96052522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1134299E+02 (-0.4106163E+01)
number of electron 135.9999964 magnetization -0.0864334
augmentation part -8.3210114 magnetization 0.3555617
Broyden mixing:
rms(total) = 0.33838E+02 rms(broyden)= 0.33838E+02
rms(prec ) = 0.33859E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
1.0472 0.7204 0.7204 0.7605 0.4148 0.4148 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2787.78014633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.49512294
PAW double counting = 13934209.49697527-13933659.21555437
entropy T*S EENTRO = 0.01538679
eigenvalues EBANDS = -708.20967483
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 751.28218778 eV
energy without entropy = 751.26680100 energy(sigma->0) = 751.27705886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1447719E+00 (-0.2221828E+01)
number of electron 135.9999966 magnetization -0.2766998
augmentation part -8.1001153 magnetization 0.2980897
Broyden mixing:
rms(total) = 0.33403E+02 rms(broyden)= 0.33403E+02
rms(prec ) = 0.33437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6724
1.2092 1.2092 1.0828 0.6761 0.4176 0.4176 0.2047 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2775.04609415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.92476090
PAW double counting = 13602418.46831633-13601868.08878327
entropy T*S EENTRO = 0.01830227
eigenvalues EBANDS = -720.47034481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 751.42695967 eV
energy without entropy = 751.40865739 energy(sigma->0) = 751.42085891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2292475E+01 (-0.1224310E+01)
number of electron 135.9999966 magnetization -0.3605411
augmentation part -8.1370169 magnetization 0.2828762
Broyden mixing:
rms(total) = 0.20178E+02 rms(broyden)= 0.20178E+02
rms(prec ) = 0.20251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.4523 1.4523 1.1942 0.6766 0.4207 0.4207 0.3336 0.2836 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2773.65898176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.39767892
PAW double counting = 11882239.01383689-11881688.97126208
entropy T*S EENTRO = 0.04551196
eigenvalues EBANDS = -724.36726566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 749.13448463 eV
energy without entropy = 749.08897267 energy(sigma->0) = 749.11931397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6613437E+01 (-0.5272331E+01)
number of electron 135.9999968 magnetization -0.3547512
augmentation part -8.7041191 magnetization -0.2218456
Broyden mixing:
rms(total) = 0.16578E+02 rms(broyden)= 0.16578E+02
rms(prec ) = 0.16732E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
1.5244 1.5244 1.4091 0.5327 0.4720 0.4720 0.3863 0.3863 0.2374 0.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2787.84961629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.33355250
PAW double counting = 11717338.71550722-11716788.99323345
entropy T*S EENTRO = -0.06848746
eigenvalues EBANDS = -717.41989372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.52104800 eV
energy without entropy = 742.58953546 energy(sigma->0) = 742.54387715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1018481E+02 (-0.3519015E+01)
number of electron 135.9999962 magnetization -0.4667330
augmentation part -8.1403006 magnetization -0.1281028
Broyden mixing:
rms(total) = 0.19569E+02 rms(broyden)= 0.19568E+02
rms(prec ) = 0.19580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8263
2.0093 1.8780 1.8780 0.6484 0.6484 0.6257 0.3791 0.3791 0.2970 0.2132
0.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2754.68265545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.52436945
PAW double counting = 12141162.61250917-12140612.68208071
entropy T*S EENTRO = -0.04730214
eigenvalues EBANDS = -739.44056532
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 752.70586030 eV
energy without entropy = 752.75316244 energy(sigma->0) = 752.72162768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7991846E+01 (-0.4610340E+01)
number of electron 135.9999962 magnetization -0.5193540
augmentation part -7.9096724 magnetization -0.3335811
Broyden mixing:
rms(total) = 0.22626E+02 rms(broyden)= 0.22626E+02
rms(prec ) = 0.22746E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7743
1.8348 1.8348 1.2410 1.2410 0.5880 0.5880 0.5762 0.3507 0.3507 0.3357
0.2167 0.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2790.35207488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.68652459
PAW double counting = 12621475.76750679-12620926.17799431
entropy T*S EENTRO = -0.06769130
eigenvalues EBANDS = -712.23953163
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 744.71401428 eV
energy without entropy = 744.78170559 energy(sigma->0) = 744.73657805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.3692545E+01 (-0.7006885E+01)
number of electron 135.9999962 magnetization -0.5113668
augmentation part -7.9523829 magnetization -0.1989688
Broyden mixing:
rms(total) = 0.16606E+02 rms(broyden)= 0.16606E+02
rms(prec ) = 0.16684E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7579
1.8498 1.8498 1.3921 1.3921 0.5743 0.5743 0.5583 0.3964 0.3370 0.3370
0.2401 0.2177 0.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2755.11960776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.38794649
PAW double counting = 11537320.17214044-11536770.68597728
entropy T*S EENTRO = -0.02858727
eigenvalues EBANDS = -744.01378671
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 748.40655913 eV
energy without entropy = 748.43514640 energy(sigma->0) = 748.41608822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2888575E+01 (-0.1574649E+01)
number of electron 135.9999965 magnetization -0.5263212
augmentation part -8.1710304 magnetization -0.1049001
Broyden mixing:
rms(total) = 0.19363E+02 rms(broyden)= 0.19363E+02
rms(prec ) = 0.19383E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
1.7994 1.7994 1.4446 1.4446 0.5751 0.5751 0.5570 0.3869 0.3165 0.3165
0.2830 0.2830 0.2167 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2769.05361665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.09736776
PAW double counting = 11475775.77401258-11475226.27185387
entropy T*S EENTRO = -0.01381077
eigenvalues EBANDS = -727.51255389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 751.29513384 eV
energy without entropy = 751.30894461 energy(sigma->0) = 751.29973743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2620674E+00 (-0.2286652E+00)
number of electron 135.9999965 magnetization -0.5260241
augmentation part -8.2672302 magnetization -0.0890154
Broyden mixing:
rms(total) = 0.21983E+02 rms(broyden)= 0.21983E+02
rms(prec ) = 0.22005E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6782
1.7974 1.7974 1.4440 1.4440 0.5749 0.5749 0.5550 0.3922 0.3195 0.3195
0.2851 0.2851 0.2171 0.1334 0.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 194.38253651
-Hartree energ DENC = -2772.13086656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.93961213
PAW double counting = 11487672.32740684-11487122.85941764
entropy T*S EENTRO = -0.01220434
eigenvalues EBANDS = -724.82256395
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 751.03306643 eV
energy without entropy = 751.04527077 energy(sigma->0) = 751.03713454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
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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 = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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