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 2024.09.02 03:39:46
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 0.659 0.439 0.717- 16 2.06 11 2.55
2 0.176 0.155 0.129- 17 1.66
3 0.284 0.830 0.713- 25 1.56 23 2.30
4 0.921 0.952 0.635-
5 0.367 0.414 0.274- 6 1.19 13 1.86
6 0.354 0.394 0.170- 5 1.19
7 0.550 0.863 0.284- 24 1.64 18 1.89
8 0.272 0.110 0.426-
9 0.271 0.016 0.948- 12 1.11 23 2.28
10 0.179 0.249 0.816- 27 0.24
11 0.806 0.358 0.566- 16 1.70 1 2.55
12 0.138 0.035 0.970- 9 1.11
13 0.542 0.441 0.382- 5 1.86
14 0.551 0.970 0.578- 20 0.92 19 2.02
15 0.682 0.711 0.744- 21 2.65
16 0.608 0.347 0.634- 11 1.70 1 2.06
17 0.391 0.157 0.111- 2 1.66
18 0.430 0.864 0.437- 7 1.89 24 1.91
19 0.578 0.067 0.633- 20 1.34 14 2.02
20 0.614 0.009 0.574- 14 0.92 19 1.34
21 0.820 0.663 0.537- 15 2.65
22 0.142 0.932 0.161-
23 0.260 0.908 0.871- 9 2.28 3 2.30
24 0.468 0.937 0.324- 7 1.64 18 1.91
25 0.165 0.769 0.749- 3 1.56
26 0.019 0.460 0.142-
27 0.171 0.261 0.809- 10 0.24
28 0.703 0.084 0.952- 30 0.92
29 0.926 0.223 0.284-
30 0.686 0.127 0.920- 28 0.92
31 0.365 0.721 0.496-
32 0.342 0.264 0.345-
33 0.148 0.371 0.464-
34 0.797 0.707 0.190-
35 0.709 0.576 0.559-
-----------------------------------------------------------------------------
| |
| 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)
0.659344440 0.438862450 0.717350750
0.175771300 0.155028400 0.128891970
0.284080670 0.830035250 0.712979950
0.921380970 0.951820180 0.635203090
0.366918360 0.413756760 0.273605590
0.353526020 0.394496650 0.170347490
0.549596690 0.863118750 0.284223030
0.271822910 0.109844570 0.425706110
0.270552870 0.015834330 0.947579420
0.178963560 0.249332400 0.816416450
0.806394540 0.357902500 0.565626060
0.137936470 0.034674600 0.970073340
0.541828370 0.440659730 0.381923990
0.550807500 0.969637350 0.578269540
0.681645930 0.711403680 0.743741840
0.607850900 0.347035490 0.633646260
0.390993360 0.156671320 0.110917870
0.429890750 0.863880710 0.437208460
0.578484860 0.067215660 0.633275580
0.614385100 0.009140750 0.573714330
0.819965500 0.662736940 0.537440050
0.141761490 0.932452160 0.161050470
0.260340770 0.907760600 0.871126830
0.467746810 0.936870480 0.323575860
0.164771520 0.768710690 0.748586040
0.018857170 0.460310830 0.142055060
0.171259690 0.260679170 0.809389500
0.702500430 0.084075280 0.952267320
0.926147430 0.222517780 0.283641000
0.685873520 0.126801720 0.919572230
0.365150230 0.720676080 0.495679380
0.341805350 0.263619590 0.345251070
0.147862650 0.370975540 0.463956990
0.797065520 0.707491190 0.190037240
0.709475470 0.575774790 0.558937970
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)
0.65934444 0.43886245 0.71735075
0.17577130 0.15502840 0.12889197
0.28408067 0.83003525 0.71297995
0.92138097 0.95182018 0.63520309
0.36691836 0.41375676 0.27360559
0.35352602 0.39449665 0.17034749
0.54959669 0.86311875 0.28422303
0.27182291 0.10984457 0.42570611
0.27055287 0.01583433 0.94757942
0.17896356 0.24933240 0.81641645
0.80639454 0.35790250 0.56562606
0.13793647 0.03467460 0.97007334
0.54182837 0.44065973 0.38192399
0.55080750 0.96963735 0.57826954
0.68164593 0.71140368 0.74374184
0.60785090 0.34703549 0.63364626
0.39099336 0.15667132 0.11091787
0.42989075 0.86388071 0.43720846
0.57848486 0.06721566 0.63327558
0.61438510 0.00914075 0.57371433
0.81996550 0.66273694 0.53744005
0.14176149 0.93245216 0.16105047
0.26034077 0.90776060 0.87112683
0.46774681 0.93687048 0.32357586
0.16477152 0.76871069 0.74858604
0.01885717 0.46031083 0.14205506
0.17125969 0.26067917 0.80938950
0.70250043 0.08407528 0.95226732
0.92614743 0.22251778 0.28364100
0.68587352 0.12680172 0.91957223
0.36515023 0.72067608 0.49567938
0.34180535 0.26361959 0.34525107
0.14786265 0.37097554 0.46395699
0.79706552 0.70749119 0.19003724
0.70947547 0.57577479 0.55893797
position of ions in cartesian coordinates (Angst):
5.05262238 8.62939624 7.77411659
1.34695305 3.04833893 1.39683579
2.17693858 16.32106612 7.72674909
7.06063451 18.71573538 6.88386104
2.81173208 8.13574055 2.96513492
2.70910524 7.75702708 1.84610004
4.21161440 16.97159029 3.08019887
2.08300614 2.15988476 4.61348780
2.07327370 0.31135201 10.26916455
1.37141566 4.90264791 8.84771734
6.17948200 7.03747265 6.12983667
1.05702096 0.68181013 10.51293700
4.15208498 8.66473634 4.13900958
4.22089295 19.06607618 6.26685736
5.22352093 13.98840170 8.06012369
4.65802223 6.82379354 6.86698927
2.99622122 3.08064383 1.20204580
3.29429581 16.98657279 4.73814176
4.43298733 1.32166824 6.86297211
4.70809446 0.17973548 6.21749136
6.28347762 13.03146272 5.82437756
1.08633247 18.33490007 1.74534582
1.99501735 17.84938745 9.44062795
3.58439058 18.42177794 3.50667572
1.26266063 15.11523517 8.11262155
0.14450438 9.05113788 1.53948762
1.31238013 5.12576059 8.77156445
5.38333105 1.65318064 10.31996854
7.09716037 4.37538936 3.07389126
5.25591737 2.49331490 9.96564335
2.79818273 14.17072583 5.37180632
2.61928858 5.18357836 3.74157561
1.13308627 7.29452914 5.02802253
6.10799279 13.91147002 2.05948298
5.43678147 11.32151727 6.05735610
--------------------------------------------------------------------------------------------------------
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 186663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3158. 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 1347
Maximum index for augmentation-charges 1049 (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) : 0.1615044E+04 (-0.3837984E+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 = 252.45951023
-Hartree energ DENC = -2496.42971529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.27422163
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00314393
eigenvalues EBANDS = -186.96496457
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1615.04385512 eV
energy without entropy = 1615.04699905 energy(sigma->0) = 1615.04490310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6497486E+03 (-0.6258159E+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 = 252.45951023
-Hartree energ DENC = -2496.42971529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.27422163
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02026513
eigenvalues EBANDS = -836.69643892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 965.29525957 eV
energy without entropy = 965.31552470 energy(sigma->0) = 965.30201461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1563854E+03 (-0.1365216E+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 = 252.45951023
-Hartree energ DENC = -2496.42971529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.27422163
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00783640
eigenvalues EBANDS = -993.09423961
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 808.90988761 eV
energy without entropy = 808.91772401 energy(sigma->0) = 808.91249974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.3203467E+02 (-0.3145762E+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 = 252.45951023
-Hartree energ DENC = -2496.42971529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.27422163
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00689688
eigenvalues EBANDS = -1025.14363820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 776.87522230 eV
energy without entropy = 776.86832541 energy(sigma->0) = 776.87292334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1228057E+01 (-0.1219804E+01)
number of electron 136.0000022 magnetization 0.0924073
augmentation part -8.8414806 magnetization 0.0845136
Broyden mixing:
rms(total) = 0.12822E+03 rms(broyden)= 0.12822E+03
rms(prec ) = 0.12831E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2496.42971529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.27422163
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00609524
eigenvalues EBANDS = -1026.37089346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 775.64716540 eV
energy without entropy = 775.64107015 energy(sigma->0) = 775.64513365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3983829E+02 (-0.2102222E+03)
number of electron 135.9999979 magnetization 0.1289781
augmentation part -9.1378052 magnetization -0.3156872
Broyden mixing:
rms(total) = 0.51302E+02 rms(broyden)= 0.51301E+02
rms(prec ) = 0.51580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
0.7170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2812.36910551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.14969258
PAW double counting = 2095747.35064525 -2095193.26211599
entropy T*S EENTRO = 0.00622355
eigenvalues EBANDS = -756.31438209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.80887055 eV
energy without entropy = 735.80264700 energy(sigma->0) = 735.80679603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1142434E+03 (-0.4878847E+02)
number of electron 136.0000020 magnetization 0.1324494
augmentation part -7.8416046 magnetization -0.1157225
Broyden mixing:
rms(total) = 0.23184E+02 rms(broyden)= 0.23183E+02
rms(prec ) = 0.23525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4377
0.7305 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2661.83469026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.79068452
PAW double counting = 1100091.87126278 -1099538.42630774
entropy T*S EENTRO = -0.00152836
eigenvalues EBANDS = -788.31303814
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.05231168 eV
energy without entropy = 850.05384004 energy(sigma->0) = 850.05282114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1100166E+02 (-0.1589010E+02)
number of electron 136.0000028 magnetization 0.1579169
augmentation part -7.7258934 magnetization -0.5367581
Broyden mixing:
rms(total) = 0.35929E+02 rms(broyden)= 0.35929E+02
rms(prec ) = 0.36062E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4087
0.7691 0.2285 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2659.92409351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.50336383
PAW double counting = 1089576.70245862 -1089023.50490283
entropy T*S EENTRO = 0.00699061
eigenvalues EBANDS = -779.27041447
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 861.05397252 eV
energy without entropy = 861.04698191 energy(sigma->0) = 861.05164232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4872118E+01 (-0.2568965E+01)
number of electron 136.0000029 magnetization 0.1219825
augmentation part -7.7738368 magnetization -0.2299009
Broyden mixing:
rms(total) = 0.38840E+02 rms(broyden)= 0.38840E+02
rms(prec ) = 0.39004E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4993
0.7948 0.4450 0.4450 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2670.18851536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.91465496
PAW double counting = 1198420.49194554 -1197867.68725515
entropy T*S EENTRO = -0.01376062
eigenvalues EBANDS = -774.05320301
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 856.18185437 eV
energy without entropy = 856.19561499 energy(sigma->0) = 856.18644125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3520112E+01 (-0.4690257E+01)
number of electron 136.0000027 magnetization 0.3236866
augmentation part -7.7881539 magnetization 0.6631895
Broyden mixing:
rms(total) = 0.34731E+02 rms(broyden)= 0.34731E+02
rms(prec ) = 0.34838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
1.0288 0.8296 0.4597 0.4597 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2656.49155826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.50082461
PAW double counting = 1466691.76221487 -1466139.40477457
entropy T*S EENTRO = -0.04663617
eigenvalues EBANDS = -784.16375282
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 859.70196636 eV
energy without entropy = 859.74860253 energy(sigma->0) = 859.71751175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1399087E+01 (-0.3217037E+01)
number of electron 136.0000027 magnetization -0.2640014
augmentation part -7.7806420 magnetization -1.1669575
Broyden mixing:
rms(total) = 0.44355E+02 rms(broyden)= 0.44355E+02
rms(prec ) = 0.44434E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7470
1.1543 1.1543 0.8361 0.4443 0.4443 0.4491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2650.81525743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.24197400
PAW double counting = 851124.02329782 -850570.78707724
entropy T*S EENTRO = 0.01534599
eigenvalues EBANDS = -791.43875333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 858.30287973 eV
energy without entropy = 858.28753375 energy(sigma->0) = 858.29776441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3678253E+02 (-0.1518246E+02)
number of electron 136.0000023 magnetization -0.3200383
augmentation part -7.8819311 magnetization 0.3738377
Broyden mixing:
rms(total) = 0.35111E+02 rms(broyden)= 0.35111E+02
rms(prec ) = 0.35455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
1.1780 1.1780 0.8351 0.4715 0.4333 0.4333 0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2677.82280095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.93690475
PAW double counting = 2496082.52579249 -2495531.60355466
entropy T*S EENTRO = -0.00094502
eigenvalues EBANDS = -802.18853225
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 821.52035280 eV
energy without entropy = 821.52129782 energy(sigma->0) = 821.52066780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3733302E+01 (-0.2752912E+01)
number of electron 136.0000024 magnetization -0.4327594
augmentation part -8.0156404 magnetization 0.2662457
Broyden mixing:
rms(total) = 0.39523E+02 rms(broyden)= 0.39523E+02
rms(prec ) = 0.39852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
1.2512 1.2512 0.8161 0.5325 0.4182 0.4182 0.1618 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2677.19854633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.45831342
PAW double counting = 2743071.96810547 -2742521.37191262
entropy T*S EENTRO = 0.03629961
eigenvalues EBANDS = -806.73588012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 817.78705052 eV
energy without entropy = 817.75075091 energy(sigma->0) = 817.77495065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1457044E+02 (-0.3411045E+01)
number of electron 135.9999984 magnetization -0.5516145
augmentation part -8.6153067 magnetization 0.0806172
Broyden mixing:
rms(total) = 0.37415E+02 rms(broyden)= 0.37415E+02
rms(prec ) = 0.37795E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
1.3170 1.3170 0.6923 0.5230 0.5230 0.5028 0.3532 0.3532 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2712.82241344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.05883222
PAW double counting = 3363723.30524224 -3363174.25635732
entropy T*S EENTRO = 0.02709247
eigenvalues EBANDS = -757.38454333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 832.35748633 eV
energy without entropy = 832.33039386 energy(sigma->0) = 832.34845551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1727206E+02 (-0.1351270E+02)
number of electron 136.0000019 magnetization -1.0999517
augmentation part -7.9959535 magnetization -0.6309319
Broyden mixing:
rms(total) = 0.24990E+02 rms(broyden)= 0.24990E+02
rms(prec ) = 0.25216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
1.8389 1.8389 0.6523 0.4990 0.4990 0.3932 0.3932 0.4285 0.3036 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2686.43546208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.56428998
PAW double counting = 4263385.58315143 -4262837.97940426
entropy T*S EENTRO = -0.02984903
eigenvalues EBANDS = -765.49189960
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 849.62954441 eV
energy without entropy = 849.65939343 energy(sigma->0) = 849.63949408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3953670E+02 (-0.1432983E+02)
number of electron 135.9999979 magnetization -0.9061979
augmentation part -9.2052871 magnetization -0.5075471
Broyden mixing:
rms(total) = 0.10879E+03 rms(broyden)= 0.10879E+03
rms(prec ) = 0.10891E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.1789 1.2281 0.6564 0.6564 0.4476 0.4476 0.4204 0.4204 0.3530 0.3530
0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2780.31429739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.25110846
PAW double counting = 7608232.39335359 -7607688.40833639
entropy T*S EENTRO = -0.01873640
eigenvalues EBANDS = -716.85532526
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 810.09284762 eV
energy without entropy = 810.11158402 energy(sigma->0) = 810.09909308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1791136E+02 (-0.5536072E+01)
number of electron 135.9999979 magnetization -0.8082745
augmentation part -9.2370306 magnetization 0.1162267
Broyden mixing:
rms(total) = 0.77055E+02 rms(broyden)= 0.77055E+02
rms(prec ) = 0.77234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6396
2.2650 1.2404 0.5347 0.5347 0.5222 0.5222 0.4186 0.4186 0.3899 0.3899
0.2194 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2775.84905917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.53574832
PAW double counting = 6621457.17653256 -6620912.81876624
entropy T*S EENTRO = 0.01667509
eigenvalues EBANDS = -701.53272283
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 828.00420902 eV
energy without entropy = 827.98753393 energy(sigma->0) = 827.99865065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1326143E+02 (-0.1724744E+01)
number of electron 135.9999979 magnetization -0.7400172
augmentation part -9.1675404 magnetization 0.2197674
Broyden mixing:
rms(total) = 0.74724E+02 rms(broyden)= 0.74724E+02
rms(prec ) = 0.74861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
2.1163 1.3546 0.6271 0.6271 0.5736 0.5736 0.3147 0.3147 0.3609 0.3609
0.3445 0.3445 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2761.93521788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.42761793
PAW double counting = 6418926.80488378 -6418382.31394411
entropy T*S EENTRO = 0.00020439
eigenvalues EBANDS = -701.40996252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 841.26564365 eV
energy without entropy = 841.26543927 energy(sigma->0) = 841.26557552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.4546739E+01 (-0.4335597E+00)
number of electron 135.9999980 magnetization -0.6732050
augmentation part -9.1144602 magnetization 0.1358574
Broyden mixing:
rms(total) = 0.71466E+02 rms(broyden)= 0.71466E+02
rms(prec ) = 0.71604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6061
2.1286 1.3396 0.6622 0.6622 0.5840 0.5840 0.3933 0.3933 0.3151 0.3151
0.3504 0.3504 0.2141 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2761.66831541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.94274867
PAW double counting = 6153795.85756635 -6153251.08897060
entropy T*S EENTRO = -0.00420548
eigenvalues EBANDS = -696.88824128
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 845.81238285 eV
energy without entropy = 845.81658833 energy(sigma->0) = 845.81378467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6038454E+01 (-0.1909160E+00)
number of electron 135.9999979 magnetization -0.6843935
augmentation part -9.1210616 magnetization -0.0362267
Broyden mixing:
rms(total) = 0.55695E+02 rms(broyden)= 0.55695E+02
rms(prec ) = 0.55856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5837
2.1260 1.3145 0.6559 0.6559 0.5810 0.5810 0.3325 0.3325 0.3966 0.3966
0.3497 0.3497 0.2339 0.2339 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2757.23175820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.22860491
PAW double counting = 5919137.81770659 -5918592.84521808
entropy T*S EENTRO = -0.02718550
eigenvalues EBANDS = -695.18140102
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 851.85083682 eV
energy without entropy = 851.87802232 energy(sigma->0) = 851.85989866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1709150E+01 (-0.4946340E-01)
number of electron 135.9999979 magnetization -0.6016372
augmentation part -9.1433350 magnetization 0.1155417
Broyden mixing:
rms(total) = 0.59142E+02 rms(broyden)= 0.59142E+02
rms(prec ) = 0.59299E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6253
1.9186 1.4348 0.7967 0.7967 0.5335 0.5335 0.5693 0.5693 0.3702 0.3702
0.4617 0.4617 0.3086 0.3086 0.2858 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2757.29320049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.23074432
PAW double counting = 5916789.04729596 -5916244.09865667
entropy T*S EENTRO = -0.00642316
eigenvalues EBANDS = -696.82388267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.14168658 eV
energy without entropy = 850.14810974 energy(sigma->0) = 850.14382763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2615003E+00 (-0.5366884E+00)
number of electron 135.9999981 magnetization -0.5681600
augmentation part -9.1319409 magnetization -0.1584981
Broyden mixing:
rms(total) = 0.65233E+02 rms(broyden)= 0.65233E+02
rms(prec ) = 0.65362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6118
2.0239 1.4012 0.8825 0.8825 0.5552 0.5552 0.5631 0.5631 0.4621 0.4621
0.3639 0.3639 0.3232 0.3232 0.2751 0.2751 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2756.42448679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.41514520
PAW double counting = 5788507.06362525 -5787961.82401097
entropy T*S EENTRO = 0.00336734
eigenvalues EBANDS = -697.54746063
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.40318693 eV
energy without entropy = 850.39981959 energy(sigma->0) = 850.40206448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.9612751E+00 (-0.2594764E+00)
number of electron 135.9999981 magnetization -0.5373402
augmentation part -9.1692893 magnetization -0.0182575
Broyden mixing:
rms(total) = 0.62703E+02 rms(broyden)= 0.62703E+02
rms(prec ) = 0.62837E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
2.0297 1.3940 0.8730 0.8730 0.5489 0.5489 0.5610 0.5610 0.4659 0.4659
0.3631 0.3631 0.3253 0.3253 0.2740 0.2740 0.1678 0.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2755.74271534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.85890603
PAW double counting = 5864857.79867124 -5864312.58563663
entropy T*S EENTRO = 0.02533676
eigenvalues EBANDS = -697.81958592
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 851.36446201 eV
energy without entropy = 851.33912525 energy(sigma->0) = 851.35601642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2025839E+01 (-0.1039652E+00)
number of electron 135.9999982 magnetization -0.5370152
augmentation part -9.1532340 magnetization -0.2846925
Broyden mixing:
rms(total) = 0.52632E+02 rms(broyden)= 0.52632E+02
rms(prec ) = 0.52783E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5794
2.0229 1.3765 0.8791 0.8791 0.3826 0.5512 0.5512 0.5570 0.5570 0.4669
0.4669 0.3587 0.3587 0.3225 0.3225 0.2744 0.2744 0.2034 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2755.82069434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.54546398
PAW double counting = 5843527.70614715 -5842982.43034913
entropy T*S EENTRO = 0.01400929
eigenvalues EBANDS = -696.08064573
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 853.39030119 eV
energy without entropy = 853.37629190 energy(sigma->0) = 853.38563143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2667324E+00 (-0.9339720E-02)
number of electron 135.9999982 magnetization -0.4210228
augmentation part -9.1449636 magnetization -0.1786255
Broyden mixing:
rms(total) = 0.50364E+02 rms(broyden)= 0.50364E+02
rms(prec ) = 0.50520E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5894
2.1362 1.2840 1.0278 1.0278 0.5967 0.5967 0.5452 0.5452 0.4272 0.4272
0.3539 0.3539 0.3666 0.3666 0.3123 0.2670 0.3018 0.3018 0.2750 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2755.62624220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.59010343
PAW double counting = 5830302.95332254 -5829757.66982670
entropy T*S EENTRO = 0.01337454
eigenvalues EBANDS = -695.97078904
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 853.65703364 eV
energy without entropy = 853.64365911 energy(sigma->0) = 853.65257547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.9059914E+01 (-0.6235965E+00)
number of electron 135.9999985 magnetization -0.3593328
augmentation part -9.0066106 magnetization -0.8172261
Broyden mixing:
rms(total) = 0.30736E+02 rms(broyden)= 0.30736E+02
rms(prec ) = 0.30943E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
2.1353 1.2815 1.0033 1.0033 0.6318 0.6318 0.6004 0.6004 0.3540 0.3540
0.5249 0.5249 0.4264 0.4264 0.3672 0.3672 0.3071 0.3071 0.2965 0.2706
0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2751.31010205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.77660485
PAW double counting = 5646295.63313209 -5645750.09885594
entropy T*S EENTRO = 0.00966742
eigenvalues EBANDS = -692.28758716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 862.71694744 eV
energy without entropy = 862.70728002 energy(sigma->0) = 862.71372497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1623295E+01 (-0.1649247E+00)
number of electron 135.9999982 magnetization -0.3783818
augmentation part -9.0893936 magnetization -1.1918616
Broyden mixing:
rms(total) = 0.26837E+02 rms(broyden)= 0.26837E+02
rms(prec ) = 0.27076E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5798
2.1398 1.2819 1.0007 1.0007 0.6826 0.6826 0.6021 0.6021 0.3540 0.3540
0.5288 0.5288 0.4276 0.4276 0.3651 0.3651 0.3058 0.3058 0.3013 0.2690
0.1365 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 252.45951023
-Hartree energ DENC = -2750.89092571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.72627462
PAW double counting = 5488934.81848971 -5488389.15399285
entropy T*S EENTRO = 0.02249237
eigenvalues EBANDS = -690.27684415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 864.34024268 eV
energy without entropy = 864.31775031 energy(sigma->0) = 864.33274523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------