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 2024.09.01 14:18:50
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 0.973 0.036 0.005- 27 2.08
2 0.701 0.786 0.754- 33 1.53 30 2.34
3 0.558 0.396 0.885- 18 1.32 9 1.79
4 0.938 0.894 0.385- 31 0.64 20 1.68 11 2.61
5 0.958 0.667 0.976-
6 0.726 0.052 0.551- 25 1.15
7 0.020 0.448 0.869- 16 1.88
8 0.957 0.519 0.285- 12 2.64
9 0.571 0.428 0.040- 3 1.79 18 2.08
10 0.868 0.277 0.400-
11 0.143 0.816 0.516- 20 2.09 31 2.19 4 2.61
12 0.948 0.650 0.228- 8 2.64
13 0.791 0.214 0.059- 14 2.01
14 0.917 0.156 0.184- 13 2.01 27 2.24
15 0.672 0.734 0.269- 32 1.71 24 2.36
16 0.068 0.444 0.699- 7 1.88 29 2.57
17 0.154 0.034 0.649-
18 0.477 0.455 0.866- 3 1.32 9 2.08 19 2.42
19 0.359 0.534 0.718- 29 1.15 18 2.42
20 0.133 0.863 0.342- 31 1.15 4 1.68 11 2.09
21 0.482 0.674 0.567- 24 1.68 28 2.16 30 2.18 32 2.53
22 0.204 0.193 0.957-
23 0.770 0.539 0.823-
24 0.504 0.672 0.413- 32 1.37 28 1.53 21 1.68 15 2.36
25 0.764 0.997 0.573- 6 1.15
26 0.526 0.247 0.342-
27 0.132 0.085 0.133- 1 2.08 14 2.24
28 0.395 0.607 0.421- 24 1.53 21 2.16 32 2.54
29 0.266 0.544 0.636- 19 1.15 16 2.57
30 0.704 0.672 0.693- 21 2.18 2 2.34
31 0.021 0.890 0.392- 4 0.64 20 1.15 11 2.19
32 0.676 0.671 0.378- 24 1.37 15 1.71 21 2.53 28 2.54
33 0.769 0.805 0.883- 2 1.53
34 0.557 0.531 0.324-
35 0.386 0.888 0.333-
-----------------------------------------------------------------------------
| |
| 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)
0.973361780 0.036061790 0.005287440
0.701427260 0.786081430 0.754386540
0.557858580 0.396005300 0.885392820
0.938337220 0.893816200 0.384675160
0.957715500 0.667465910 0.975667240
0.726413690 0.052189180 0.550745420
0.020120130 0.448162040 0.868520820
0.957105690 0.519481180 0.285364410
0.570549370 0.428219850 0.039575640
0.868280440 0.277261020 0.399604450
0.143044610 0.816471160 0.516265620
0.947852340 0.649729420 0.228478290
0.790931210 0.213658890 0.059310100
0.916560860 0.156344610 0.184385480
0.672103770 0.733815130 0.268927610
0.068468980 0.443699140 0.698747960
0.153756760 0.033710660 0.649448350
0.476694380 0.454501850 0.866414900
0.358970520 0.534256510 0.717787590
0.133350580 0.862801820 0.342356750
0.482352040 0.673501520 0.567187580
0.204281550 0.192616060 0.956686040
0.769541930 0.538936390 0.823373800
0.504399880 0.671909220 0.413235110
0.764170760 0.996770890 0.572557000
0.526346670 0.247155840 0.342411810
0.132373000 0.084993570 0.132659530
0.395435230 0.606725460 0.421027570
0.266222520 0.543656590 0.636138220
0.703568040 0.671919340 0.693168900
0.020726130 0.889984330 0.392158970
0.676259870 0.670814410 0.378016150
0.769057740 0.805461780 0.882598710
0.557423380 0.531295130 0.323562290
0.385914200 0.887755220 0.332640300
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)
0.97336178 0.03606179 0.00528744
0.70142726 0.78608143 0.75438654
0.55785858 0.39600530 0.88539282
0.93833722 0.89381620 0.38467516
0.95771550 0.66746591 0.97566724
0.72641369 0.05218918 0.55074542
0.02012013 0.44816204 0.86852082
0.95710569 0.51948118 0.28536441
0.57054937 0.42821985 0.03957564
0.86828044 0.27726102 0.39960445
0.14304461 0.81647116 0.51626562
0.94785234 0.64972942 0.22847829
0.79093121 0.21365889 0.05931010
0.91656086 0.15634461 0.18438548
0.67210377 0.73381513 0.26892761
0.06846898 0.44369914 0.69874796
0.15375676 0.03371066 0.64944835
0.47669438 0.45450185 0.86641490
0.35897052 0.53425651 0.71778759
0.13335058 0.86280182 0.34235675
0.48235204 0.67350152 0.56718758
0.20428155 0.19261606 0.95668604
0.76954193 0.53893639 0.82337380
0.50439988 0.67190922 0.41323511
0.76417076 0.99677089 0.57255700
0.52634667 0.24715584 0.34241181
0.13237300 0.08499357 0.13265953
0.39543523 0.60672546 0.42102757
0.26622252 0.54365659 0.63613822
0.70356804 0.67191934 0.69316890
0.02072613 0.88998433 0.39215897
0.67625987 0.67081441 0.37801615
0.76905774 0.80546178 0.88259871
0.55742338 0.53129513 0.32356229
0.38591420 0.88775522 0.33264030
position of ions in cartesian coordinates (Angst):
7.45896866 0.70908658 0.05730136
5.37510724 15.45679777 8.17548307
4.27492608 7.78669181 9.59523219
7.19057195 17.57519732 4.16882472
7.33906965 13.12444893 10.57355955
5.56658075 1.02620107 5.96857131
0.15418257 8.81225501 9.41238594
7.33439661 10.21461039 3.09256831
4.37217688 8.42012973 0.42889150
6.65371984 5.45181116 4.33061732
1.09616515 16.05435407 5.59490475
7.26348727 12.77569456 2.47607863
6.06098496 4.20119612 0.64275897
7.02369753 3.07421970 1.99823339
5.15039840 14.42908028 2.91443843
0.52468464 8.72450056 7.57251332
1.17825343 0.66285608 7.03824063
3.65295670 8.93691533 9.38956354
2.75082699 10.50513918 7.77885074
1.02187883 16.96535847 3.71020911
3.69631192 13.24312774 6.14675927
1.56542995 3.78742885 10.36785535
5.89707676 10.59716013 8.92311595
3.86526672 13.21181818 4.47833633
5.85591695 19.59960569 6.20494907
4.03344717 4.85985000 3.71080581
1.01438754 1.67123707 1.43766582
3.03025971 11.93010339 4.56278524
2.04008979 10.68997389 6.89399529
5.39151225 13.21201717 7.51205159
0.15882641 17.49985088 4.24992872
5.18224701 13.19029083 4.09665930
5.89336637 15.83787553 9.56495170
4.27159110 10.44690927 3.50652866
2.95729911 17.45601967 3.60490942
--------------------------------------------------------------------------------------------------------
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 186679. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3174. 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 1359
Maximum index for augmentation-charges 1054 (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) : 0.9476042E+03 (-0.3866848E+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 = -507.95796729
-Hartree energ DENC = -2367.71151431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.79719995
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01058192
eigenvalues EBANDS = -231.17493303
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.60419380 eV
energy without entropy = 947.61477572 energy(sigma->0) = 947.60772111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6710014E+03 (-0.6459265E+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 = -507.95796729
-Hartree energ DENC = -2367.71151431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.79719995
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00732642
eigenvalues EBANDS = -902.19419810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 276.60283707 eV
energy without entropy = 276.59551065 energy(sigma->0) = 276.60039493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1307939E+03 (-0.1283900E+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 = -507.95796729
-Hartree energ DENC = -2367.71151431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.79719995
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01028756
eigenvalues EBANDS = -1032.97043781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.80898338 eV
energy without entropy = 145.81927094 energy(sigma->0) = 145.81241257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7855881E+01 (-0.7794243E+01)
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 = -507.95796729
-Hartree energ DENC = -2367.71151431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.79719995
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02159452
eigenvalues EBANDS = -1040.81501141
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.95310283 eV
energy without entropy = 137.97469735 energy(sigma->0) = 137.96030100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.2737503E+00 (-0.2725116E+00)
number of electron 136.0000004 magnetization 0.0917650
augmentation part -9.3933225 magnetization 0.0900568
Broyden mixing:
rms(total) = 0.70799E+02 rms(broyden)= 0.70799E+02
rms(prec ) = 0.70872E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2367.71151431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.79719995
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02418840
eigenvalues EBANDS = -1041.08616786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.67935250 eV
energy without entropy = 137.70354090 energy(sigma->0) = 137.68741530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.4610585E+02 (-0.5816313E+02)
number of electron 136.0000004 magnetization 0.0954324
augmentation part -8.2824060 magnetization -0.0297613
Broyden mixing:
rms(total) = 0.49780E+01 rms(broyden)= 0.49774E+01
rms(prec ) = 0.62298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
1.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2640.38998689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.23465938
PAW double counting = 407384.98354850 -406831.02264735
entropy T*S EENTRO = 0.02795834
eigenvalues EBANDS = -725.70883434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 183.78519929 eV
energy without entropy = 183.75724094 energy(sigma->0) = 183.77587984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.3669827E+02 (-0.6723347E+02)
number of electron 136.0000006 magnetization 0.0870136
augmentation part -8.2372163 magnetization 0.1562766
Broyden mixing:
rms(total) = 0.14616E+02 rms(broyden)= 0.14615E+02
rms(prec ) = 0.15457E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5904
1.0543 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2512.19171206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.57507089
PAW double counting = 419026.38852556 -418473.57340835
entropy T*S EENTRO = 0.01602906
eigenvalues EBANDS = -890.10724973
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 147.08693399 eV
energy without entropy = 147.07090493 energy(sigma->0) = 147.08159097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5126508E+02 (-0.1763775E+02)
number of electron 136.0000003 magnetization 0.0832768
augmentation part -8.3643034 magnetization 0.0464491
Broyden mixing:
rms(total) = 0.14153E+02 rms(broyden)= 0.14153E+02
rms(prec ) = 0.14388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
1.5583 0.5254 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2556.55569444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.71293213
PAW double counting = 476838.92857356 -476286.59004210
entropy T*S EENTRO = -0.00953756
eigenvalues EBANDS = -794.83817097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.35201677 eV
energy without entropy = 198.36155433 energy(sigma->0) = 198.35519596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1473342E+02 (-0.7016399E+01)
number of electron 136.0000002 magnetization 0.0783748
augmentation part -8.3557974 magnetization 0.1351134
Broyden mixing:
rms(total) = 0.74871E+01 rms(broyden)= 0.74870E+01
rms(prec ) = 0.75199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6631
1.6112 0.5925 0.2245 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2610.65137235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.67000545
PAW double counting = 586886.82190776 -586335.60922871
entropy T*S EENTRO = 0.00716556
eigenvalues EBANDS = -726.94284734
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.08543988 eV
energy without entropy = 213.07827432 energy(sigma->0) = 213.08305136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2163079E+01 (-0.2582032E+01)
number of electron 136.0000003 magnetization 0.0711897
augmentation part -8.5081844 magnetization 0.1271362
Broyden mixing:
rms(total) = 0.62642E+01 rms(broyden)= 0.62642E+01
rms(prec ) = 0.63044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6517
1.4175 0.6270 0.4338 0.4338 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2606.34271989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.64961511
PAW double counting = 591910.85367382 -591359.70168766
entropy T*S EENTRO = 0.00344343
eigenvalues EBANDS = -733.37055426
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.92236074 eV
energy without entropy = 210.91891730 energy(sigma->0) = 210.92121293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8689572E+00 (-0.1335317E+01)
number of electron 136.0000003 magnetization 0.0683993
augmentation part -8.4514925 magnetization 0.0749349
Broyden mixing:
rms(total) = 0.73030E+01 rms(broyden)= 0.73029E+01
rms(prec ) = 0.74124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6597
1.3390 0.6961 0.6961 0.6048 0.3112 0.3112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2602.74403227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.90035804
PAW double counting = 541492.31168637 -540941.07673023
entropy T*S EENTRO = 0.01650941
eigenvalues EBANDS = -737.68349213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.05340350 eV
energy without entropy = 210.03689409 energy(sigma->0) = 210.04790037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1511745E+01 (-0.1279572E+01)
number of electron 136.0000004 magnetization 0.0648673
augmentation part -8.4426881 magnetization 0.0481361
Broyden mixing:
rms(total) = 0.85123E+01 rms(broyden)= 0.85123E+01
rms(prec ) = 0.85292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7219
1.3084 1.1508 1.1508 0.5384 0.3540 0.3540 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2593.84615073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.98817141
PAW double counting = 508454.20802293 -507902.93041403
entropy T*S EENTRO = -0.03496317
eigenvalues EBANDS = -744.97299543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.56514857 eV
energy without entropy = 211.60011174 energy(sigma->0) = 211.57680296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3043936E+00 (-0.3465816E+00)
number of electron 136.0000003 magnetization 0.1100818
augmentation part -8.4313886 magnetization -0.1564013
Broyden mixing:
rms(total) = 0.10736E+02 rms(broyden)= 0.10736E+02
rms(prec ) = 0.10753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7676
1.5292 1.3636 1.3636 0.5383 0.3794 0.3794 0.3720 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2596.80011739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.84169790
PAW double counting = 470817.88375630 -470266.69088423
entropy T*S EENTRO = -0.07068376
eigenvalues EBANDS = -742.34943846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.26075496 eV
energy without entropy = 211.33143872 energy(sigma->0) = 211.28431622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3554638E+01 (-0.1571813E+01)
number of electron 136.0000004 magnetization 0.2237684
augmentation part -8.3692575 magnetization -0.5281689
Broyden mixing:
rms(total) = 0.99194E+01 rms(broyden)= 0.99194E+01
rms(prec ) = 0.99927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8268
1.7922 1.7922 1.4724 0.4732 0.4732 0.5405 0.3490 0.3490 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2606.67873987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.43512974
PAW double counting = 445923.31496474 -445372.78703144
entropy T*S EENTRO = 0.00901283
eigenvalues EBANDS = -736.84677970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.70611723 eV
energy without entropy = 207.69710440 energy(sigma->0) = 207.70311295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3106367E+01 (-0.3308441E+01)
number of electron 136.0000003 magnetization 0.2863722
augmentation part -8.3450904 magnetization -0.7016139
Broyden mixing:
rms(total) = 0.13742E+02 rms(broyden)= 0.13742E+02
rms(prec ) = 0.13800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
2.1321 1.0857 1.0857 0.9669 0.9669 0.4459 0.4459 0.3585 0.3249 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2609.28093678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.82088336
PAW double counting = 412643.37409502 -412093.32422387
entropy T*S EENTRO = -0.00082888
eigenvalues EBANDS = -735.26455831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.81248423 eV
energy without entropy = 210.81331311 energy(sigma->0) = 210.81276052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1599038E+01 (-0.9365072E+00)
number of electron 136.0000002 magnetization 0.3154938
augmentation part -8.3911415 magnetization -1.1138750
Broyden mixing:
rms(total) = 0.15650E+02 rms(broyden)= 0.15650E+02
rms(prec ) = 0.15716E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7865
2.2593 1.3040 1.3040 0.8249 0.8249 0.4087 0.4087 0.4086 0.3549 0.3549
0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2612.24057785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.81737627
PAW double counting = 465130.15938509 -464580.44611579
entropy T*S EENTRO = 0.01349701
eigenvalues EBANDS = -732.58518595
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 209.21344663 eV
energy without entropy = 209.19994962 energy(sigma->0) = 209.20894763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1606128E+01 (-0.4889229E+00)
number of electron 136.0000002 magnetization 0.3143960
augmentation part -8.4153745 magnetization -0.7130163
Broyden mixing:
rms(total) = 0.11592E+02 rms(broyden)= 0.11592E+02
rms(prec ) = 0.11645E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7414
2.2478 1.2499 1.2499 0.9029 0.9029 0.4289 0.4289 0.3862 0.3862 0.3264
0.1988 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2614.84208616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.37833107
PAW double counting = 528010.90179858 -527461.21195483
entropy T*S EENTRO = -0.00977575
eigenvalues EBANDS = -726.76989693
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.81957426 eV
energy without entropy = 210.82935000 energy(sigma->0) = 210.82283284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1294875E+00 (-0.4160104E-01)
number of electron 136.0000002 magnetization 0.3170136
augmentation part -8.4279591 magnetization -0.7204178
Broyden mixing:
rms(total) = 0.11244E+02 rms(broyden)= 0.11244E+02
rms(prec ) = 0.11300E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6911
2.3431 1.2507 1.2507 0.8590 0.8590 0.4231 0.4231 0.3619 0.3619 0.3378
0.1989 0.2333 0.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2614.77841478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.37321158
PAW double counting = 526222.32839702 -525672.63845860
entropy T*S EENTRO = -0.00698284
eigenvalues EBANDS = -726.97106284
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.69008678 eV
energy without entropy = 210.69706963 energy(sigma->0) = 210.69241440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4124150E-01 (-0.2285695E-01)
number of electron 136.0000002 magnetization 0.3237398
augmentation part -8.4280680 magnetization -0.7482872
Broyden mixing:
rms(total) = 0.12111E+02 rms(broyden)= 0.12111E+02
rms(prec ) = 0.12166E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6867
2.3287 1.2223 1.2223 0.8943 0.8943 0.3602 0.4160 0.4160 0.3203 0.3203
0.3369 0.3369 0.3458 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -507.95796729
-Hartree energ DENC = -2614.25195095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.11091648
PAW double counting = 516700.66136521 -516150.97262940
entropy T*S EENTRO = -0.00696397
eigenvalues EBANDS = -727.71739652
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.73132828 eV
energy without entropy = 210.73829225 energy(sigma->0) = 210.73364960
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----------------------------------------- Iteration 1( 20) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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