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 04:40:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 36*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 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE 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 0.841 0.502 0.189- 3 2.14 6 2.28 19 2.60
2 0.747 0.176 0.337- 4 2.30
3 0.027 0.548 0.310- 1 2.14 6 2.43
4 0.994 0.183 0.217- 2 2.30
5 0.908 0.428 0.408- 6 0.60 34 1.07 36 1.08 15 1.99
6 0.912 0.436 0.354- 5 0.60 36 1.34 34 1.37 1 2.28 3 2.43 15 2.47 29 2.61
7 0.400 0.423 0.290- 23 0.36 29 1.35 19 2.41
8 0.399 0.511 0.532- 24 0.87 32 1.96 22 1.96 31 2.06 28 2.11
9 0.228 0.360 0.714- 12 1.67 28 1.84 16 1.88 33 2.02 30 2.45
10 0.955 0.874 0.839-
11 0.434 0.472 0.834- 35 1.14 30 1.47 28 2.07 14 2.60
12 0.437 0.336 0.698- 33 1.02 9 1.67 28 2.14
13 0.774 0.286 0.534-
14 0.750 0.433 0.786- 11 2.60
15 0.004 0.462 0.567- 16 1.34 5 1.99 6 2.47
16 0.116 0.437 0.650- 15 1.34 28 1.75 9 1.88
17 0.213 0.495 0.119- 19 2.31
18 0.168 0.215 0.442- 20 2.36
19 0.505 0.513 0.160- 17 2.31 7 2.41 23 2.50 1 2.60
20 0.425 0.274 0.388- 18 2.36
21 0.457 0.333 0.949- 30 2.44
22 0.492 0.597 0.465- 31 1.19 8 1.96 32 2.26
23 0.434 0.422 0.313- 7 0.36 29 1.48 19 2.50 24 2.58
24 0.425 0.468 0.535- 8 0.87 28 1.67 32 2.51 23 2.58 29 2.61
25 0.450 0.905 0.596-
26 0.469 0.170 0.858-
27 0.649 0.598 0.686- 32 1.56 31 2.12
28 0.343 0.437 0.666- 24 1.67 16 1.75 9 1.84 33 1.99 11 2.07 8 2.11 12 2.14 30 2.46
29 0.249 0.416 0.352- 7 1.35 23 1.48 24 2.61 6 2.61
30 0.290 0.434 0.890- 35 0.93 11 1.47 21 2.44 9 2.45 28 2.46
31 0.438 0.614 0.563- 22 1.19 32 1.40 8 2.06 27 2.12
32 0.458 0.573 0.667- 31 1.40 27 1.56 8 1.96 22 2.26 24 2.51
33 0.441 0.349 0.607- 12 1.02 28 1.99 9 2.02
34 0.007 0.391 0.425- 5 1.07 6 1.37
35 0.406 0.437 0.915- 30 0.93 11 1.14
36 0.822 0.467 0.444- 5 1.08 6 1.34
37 0.665 0.749 0.660-
-----------------------------------------------------------------------------
| |
| 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)
0.840546390 0.502262840 0.188986760
0.747411310 0.176499750 0.337016910
0.027325600 0.548134020 0.309825060
0.993764030 0.183255420 0.216581140
0.908372190 0.428339090 0.408365900
0.912112270 0.435861910 0.354347950
0.400216110 0.422567920 0.289590130
0.399446070 0.511397090 0.531550520
0.227939180 0.359641860 0.714440050
0.954890710 0.874226290 0.839042540
0.433827520 0.472488290 0.834117860
0.436734620 0.336309290 0.698156980
0.774225970 0.285804200 0.534374490
0.749824510 0.432907780 0.785861930
0.004034720 0.462084080 0.567246990
0.115892870 0.436958860 0.650061570
0.212927120 0.494761230 0.118511730
0.167719440 0.214983810 0.442198420
0.505270930 0.513248670 0.160072190
0.425417110 0.273570260 0.387693410
0.456751410 0.333040630 0.949261050
0.491631290 0.597020650 0.464645250
0.433606890 0.422075510 0.313320910
0.425394610 0.468426050 0.535498740
0.450452320 0.904683470 0.595894910
0.469409320 0.170412080 0.858103910
0.649316640 0.597558490 0.685563960
0.343155210 0.437123110 0.666435210
0.249477980 0.416102700 0.352326990
0.290421120 0.433861720 0.890492440
0.437675340 0.613696260 0.562780400
0.457979940 0.572757280 0.667497660
0.440904760 0.349190530 0.606932490
0.006789530 0.391076130 0.424746400
0.406077790 0.437009630 0.914764410
0.822340960 0.467302710 0.444308860
0.664555640 0.748566580 0.660171210
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
----------------------------------------------------------------------------------------
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= 87
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1222 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 4
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 = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.13 297.83
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 19
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)
0.84054639 0.50226284 0.18898676
0.74741131 0.17649975 0.33701691
0.02732560 0.54813402 0.30982506
0.99376403 0.18325542 0.21658114
0.90837219 0.42833909 0.40836590
0.91211227 0.43586191 0.35434795
0.40021611 0.42256792 0.28959013
0.39944607 0.51139709 0.53155052
0.22793918 0.35964186 0.71444005
0.95489071 0.87422629 0.83904254
0.43382752 0.47248829 0.83411786
0.43673462 0.33630929 0.69815698
0.77422597 0.28580420 0.53437449
0.74982451 0.43290778 0.78586193
0.00403472 0.46208408 0.56724699
0.11589287 0.43695886 0.65006157
0.21292712 0.49476123 0.11851173
0.16771944 0.21498381 0.44219842
0.50527093 0.51324867 0.16007219
0.42541711 0.27357026 0.38769341
0.45675141 0.33304063 0.94926105
0.49163129 0.59702065 0.46464525
0.43360689 0.42207551 0.31332091
0.42539461 0.46842605 0.53549874
0.45045232 0.90468347 0.59589491
0.46940932 0.17041208 0.85810391
0.64931664 0.59755849 0.68556396
0.34315521 0.43712311 0.66643521
0.24947798 0.41610270 0.35232699
0.29042112 0.43386172 0.89049244
0.43767534 0.61369626 0.56278040
0.45797994 0.57275728 0.66749766
0.44090476 0.34919053 0.60693249
0.00678953 0.39107613 0.42474640
0.40607779 0.43700963 0.91476441
0.82234096 0.46730271 0.44430886
0.66455564 0.74856658 0.66017121
position of ions in cartesian coordinates (Angst):
6.44119104 9.87604445 2.04809865
5.72748761 3.47053223 3.65233988
0.20939881 10.77801405 3.35765473
7.61531314 3.60336965 2.34714613
6.96094693 8.42247436 4.42556743
6.98960754 8.57039632 3.84016086
3.06689607 8.30899527 3.13836353
3.06099518 10.05565212 5.76055119
1.74672073 7.07167386 7.74257258
7.31742300 17.18999896 9.09292216
3.32446367 9.29058450 9.03955212
3.34674107 6.61288320 7.56610871
5.93297103 5.61979657 5.79115529
5.74598020 8.51230897 8.51659006
0.03091846 9.08600547 6.14740311
0.88809865 8.59196576 7.04488625
1.63168181 9.72853954 1.28434243
1.28525084 4.22724815 4.79221925
3.87194166 10.09205992 1.73474394
3.26001386 5.37923938 4.20153428
3.50013173 6.54861121 10.28738881
3.76741974 11.73927674 5.03548138
3.32277296 8.29931296 3.39554017
3.25984144 9.21070826 5.80333908
3.45186117 17.78888154 6.45786807
3.59713056 3.35082977 9.29949518
4.97577834 11.74985234 7.42963488
2.62963269 8.59519542 7.22233164
1.91177471 8.18186900 3.81825920
2.22552608 8.53106639 9.65049810
3.35394990 12.06717093 6.09899752
3.50954608 11.26218367 7.23384569
3.37869727 6.86616831 6.57748520
0.05202885 7.68976905 4.60308717
3.11181471 8.59296406 9.91353975
6.30168101 9.18861992 4.81509064
5.09255632 14.71913952 7.15444705
--------------------------------------------------------------------------------------------------------
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 590074. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3148. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 227. kBytes
wavefun : 334291. 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 1138
Maximum index for augmentation-charges 4140 (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 : 1440
total energy-change (2. order) : 0.1698782E+04 (-0.4027743E+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 = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -9924.30286872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.01889729
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.00509695
eigenvalues EBANDS = -288.44759688
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1698.78228009 eV
energy without entropy = 1698.78737704 energy(sigma->0) = 1698.78397907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8623232E+03 (-0.8231202E+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 = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -9924.30286872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.01889729
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.01363188
eigenvalues EBANDS = -1150.76223117
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 836.45911087 eV
energy without entropy = 836.47274275 energy(sigma->0) = 836.46365483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.2264331E+03 (-0.2187755E+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 = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -9924.30286872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.01889729
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.01691244
eigenvalues EBANDS = -1377.22587543
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.02601093 eV
energy without entropy = 610.00909849 energy(sigma->0) = 610.02037345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2409173E+02 (-0.2337771E+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 = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -9924.30286872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.01889729
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.01716991
eigenvalues EBANDS = -1401.28352754
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 585.93427647 eV
energy without entropy = 585.95144639 energy(sigma->0) = 585.93999978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1274147E+01 (-0.1251348E+01)
number of electron 136.0000028 magnetization 0.0987107
augmentation part -9.5276763 magnetization 0.0480050
Broyden mixing:
rms(total) = 0.14663E+03 rms(broyden)= 0.14663E+03
rms(prec ) = 0.14673E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -9924.30286872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.01889729
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.02058103
eigenvalues EBANDS = -1402.55426305
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 584.66012984 eV
energy without entropy = 584.68071088 energy(sigma->0) = 584.66699019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2659
total energy-change (2. order) : 0.8058680E+02 (-0.1915216E+03)
number of electron 136.0000017 magnetization 0.0759377
augmentation part -7.8406478 magnetization 0.1447392
Broyden mixing:
rms(total) = 0.28600E+02 rms(broyden)= 0.28600E+02
rms(prec ) = 0.29059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8728
0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10648.44461231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.28596343
PAW double counting = 2109518.46072288 -2108965.44935252
entropy T*S EENTRO = 0.01699972
eigenvalues EBANDS = -601.22748963
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 665.24693275 eV
energy without entropy = 665.22993303 energy(sigma->0) = 665.24126618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2228
total energy-change (2. order) : 0.5848248E+02 (-0.7242323E+02)
number of electron 136.0000020 magnetization 0.0525506
augmentation part -8.5057820 magnetization 0.1289972
Broyden mixing:
rms(total) = 0.27283E+02 rms(broyden)= 0.27283E+02
rms(prec ) = 0.27496E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9288
1.2761 0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10174.49194210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.38279942
PAW double counting = 1599259.84970614 -1598707.23013227
entropy T*S EENTRO = 0.00630353
eigenvalues EBANDS = -1016.19835460
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.72940932 eV
energy without entropy = 723.72310579 energy(sigma->0) = 723.72730814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1892003E+02 (-0.3274799E+02)
number of electron 136.0000018 magnetization 0.0456559
augmentation part -8.4685026 magnetization 0.2587639
Broyden mixing:
rms(total) = 0.21789E+02 rms(broyden)= 0.21789E+02
rms(prec ) = 0.21886E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
1.2816 0.5425 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10363.46444846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.49232249
PAW double counting = 2061588.21737870 -2061037.72928187
entropy T*S EENTRO = 0.05172228
eigenvalues EBANDS = -809.11023851
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.64943768 eV
energy without entropy = 742.59771540 energy(sigma->0) = 742.63219692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5457950E+00 (-0.8646841E+01)
number of electron 136.0000019 magnetization 0.0451750
augmentation part -8.7073839 magnetization 0.0568349
Broyden mixing:
rms(total) = 0.19673E+02 rms(broyden)= 0.19673E+02
rms(prec ) = 0.19697E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5210
1.2760 0.5386 0.2244 0.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10319.52690637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.29217388
PAW double counting = 2097068.45819608 -2096518.14514301
entropy T*S EENTRO = 0.01096261
eigenvalues EBANDS = -853.57792076
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.10364270 eV
energy without entropy = 742.09268009 energy(sigma->0) = 742.09998850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.9230977E+00 (-0.7637818E+00)
number of electron 136.0000019 magnetization 0.0301938
augmentation part -8.7443821 magnetization -0.0154254
Broyden mixing:
rms(total) = 0.22214E+02 rms(broyden)= 0.22214E+02
rms(prec ) = 0.22239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5347
1.0513 0.6056 0.4315 0.4315 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10315.21666387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.32716824
PAW double counting = 2093451.86761882 -2092901.52334068
entropy T*S EENTRO = -0.00053687
eigenvalues EBANDS = -858.79599217
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.18054504 eV
energy without entropy = 741.18108190 energy(sigma->0) = 741.18072399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.8280216E+00 (-0.8008163E+00)
number of electron 136.0000018 magnetization 0.0829964
augmentation part -8.7374773 magnetization -0.2701343
Broyden mixing:
rms(total) = 0.25464E+02 rms(broyden)= 0.25464E+02
rms(prec ) = 0.25482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7408
1.2266 1.2266 0.9864 0.5221 0.3283 0.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10328.55693708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.09901283
PAW double counting = 1873664.93360272 -1873114.68006248
entropy T*S EENTRO = 0.02026108
eigenvalues EBANDS = -844.78591281
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.00856664 eV
energy without entropy = 741.98830556 energy(sigma->0) = 742.00181295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1508527E+02 (-0.1410157E+02)
number of electron 136.0000020 magnetization 0.0255394
augmentation part -8.8800943 magnetization 0.2422043
Broyden mixing:
rms(total) = 0.33418E+02 rms(broyden)= 0.33418E+02
rms(prec ) = 0.33484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9007
2.0111 1.3509 1.3509 0.5314 0.5314 0.3694 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10259.73490332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.66748578
PAW double counting = 1613659.49976131 -1613110.03966042
entropy T*S EENTRO = -0.01439820
eigenvalues EBANDS = -930.29664829
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 726.92329333 eV
energy without entropy = 726.93769154 energy(sigma->0) = 726.92809273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1090315E+02 (-0.7155405E+01)
number of electron 136.0000017 magnetization -0.0183673
augmentation part -8.8898038 magnetization 0.2248338
Broyden mixing:
rms(total) = 0.35627E+02 rms(broyden)= 0.35627E+02
rms(prec ) = 0.35701E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
2.7279 1.1754 1.1754 0.6265 0.5025 0.5025 0.3093 0.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10337.01469497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.75194653
PAW double counting = 1464647.50577279 -1464100.10846080
entropy T*S EENTRO = -0.02784875
eigenvalues EBANDS = -865.75930582
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.02014395 eV
energy without entropy = 716.04799270 energy(sigma->0) = 716.02942687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1793
total energy-change (2. order) : 0.1209174E+02 (-0.5497841E+01)
number of electron 136.0000018 magnetization -0.1009912
augmentation part -8.8625732 magnetization 0.8501024
Broyden mixing:
rms(total) = 0.31498E+02 rms(broyden)= 0.31498E+02
rms(prec ) = 0.31534E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
2.6011 1.0782 1.0782 0.7717 0.5449 0.5449 0.1600 0.3013 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10332.18553100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.60074630
PAW double counting = 1533069.71990496 -1532522.89873408
entropy T*S EENTRO = -0.03290414
eigenvalues EBANDS = -859.06673135
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 728.11188613 eV
energy without entropy = 728.14479027 energy(sigma->0) = 728.12285418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.6418536E+01 (-0.5743667E+00)
number of electron 136.0000019 magnetization -0.1768615
augmentation part -8.8482374 magnetization 0.6701773
Broyden mixing:
rms(total) = 0.28704E+02 rms(broyden)= 0.28704E+02
rms(prec ) = 0.28725E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
2.4672 1.0091 1.0091 0.7602 0.6010 0.6010 0.3718 0.3718 0.1601 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10352.76690857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.54923779
PAW double counting = 1630705.87526906 -1630158.92728811
entropy T*S EENTRO = -0.00151630
eigenvalues EBANDS = -831.27652461
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 734.53042171 eV
energy without entropy = 734.53193801 energy(sigma->0) = 734.53092714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5934539E+01 (-0.1286925E+01)
number of electron 136.0000020 magnetization -0.3070002
augmentation part -8.8648157 magnetization 0.5770309
Broyden mixing:
rms(total) = 0.27950E+02 rms(broyden)= 0.27950E+02
rms(prec ) = 0.27979E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7831
2.1570 1.0830 1.0830 0.9190 0.9190 0.7472 0.4674 0.4674 0.1601 0.3190
0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10351.46634996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.68091964
PAW double counting = 1695691.33489218 -1695144.21724058
entropy T*S EENTRO = -0.01973727
eigenvalues EBANDS = -827.66231159
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 740.46496118 eV
energy without entropy = 740.48469845 energy(sigma->0) = 740.47154027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) : 0.3490508E+01 (-0.1512939E+01)
number of electron 136.0000020 magnetization -0.2534665
augmentation part -8.7703213 magnetization -0.8181168
Broyden mixing:
rms(total) = 0.21680E+02 rms(broyden)= 0.21680E+02
rms(prec ) = 0.21696E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7858
2.1304 1.1469 1.1469 1.1171 1.1171 0.6965 0.4802 0.4802 0.1601 0.3365
0.3365 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10375.26370258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.30120409
PAW double counting = 1842058.42695217 -1841511.16039556
entropy T*S EENTRO = -0.02701227
eigenvalues EBANDS = -799.89579657
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.95546914 eV
energy without entropy = 743.98248141 energy(sigma->0) = 743.96447323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) : 0.1121549E+01 (-0.2007328E+01)
number of electron 136.0000020 magnetization -0.2067351
augmentation part -8.8170672 magnetization -0.3437657
Broyden mixing:
rms(total) = 0.22250E+02 rms(broyden)= 0.22250E+02
rms(prec ) = 0.22267E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
1.7179 1.7179 1.3882 1.3882 0.8602 0.7222 0.5904 0.5904 0.1601 0.3683
0.3683 0.4067 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8111.08016275
-Hartree energ DENC = -10364.50946797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.59198787
PAW double counting = 1857960.29386445 -1857413.12292697
entropy T*S EENTRO = -0.05948674
eigenvalues EBANDS = -810.10960521
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 745.07701772 eV
energy without entropy = 745.13650446 energy(sigma->0) = 745.09684664
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----------------------------------------- Iteration 1( 19) ---------------------------------------
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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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