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 2023.05.13 22:53:21
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.548 0.891 0.098- 19 1.79 15 1.84 7 2.09 8 2.53
2 0.941 0.429 0.332- 12 1.66 16 2.08 17 2.42 3 2.47
3 0.317 0.455 0.425- 14 1.83 5 1.99 21 2.03 9 2.37 20 2.40 2 2.47
4 0.908 0.777 0.795-
5 0.310 0.240 0.518- 9 1.05 21 1.40 3 1.99 14 2.12 6 2.41
6 0.489 0.426 0.631- 11 1.42 13 2.24 5 2.41
7 0.893 0.629 0.119- 15 1.65 1 2.09
8 0.201 0.271 0.061- 1 2.53
9 0.262 0.041 0.496- 5 1.05 14 1.71 3 2.37
10 0.931 0.261 0.914-
11 0.330 0.282 0.685- 6 1.42 13 1.49
12 0.985 0.776 0.329- 16 1.00 2 1.66
13 0.294 0.001 0.649- 11 1.49 6 2.24
14 0.303 0.684 0.505- 9 1.71 3 1.83 5 2.12
15 0.166 0.841 0.109- 7 1.65 1 1.84
16 0.899 0.831 0.376- 12 1.00 2 2.08
17 0.503 0.606 0.282- 2 2.42
18 0.387 0.630 0.943-
19 0.841 0.840 0.038- 1 1.79
20 0.331 0.043 0.349- 3 2.40
21 0.589 0.272 0.496- 5 1.40 3 2.03
22 0.212 0.979 0.987-
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic 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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.547928690 0.890629910 0.097736480
0.940873130 0.429242640 0.332311250
0.316901570 0.454589590 0.425037220
0.907608940 0.776528340 0.794544140
0.309889870 0.239619400 0.518280210
0.489209680 0.425691530 0.631205290
0.893005910 0.628926440 0.118556090
0.201175330 0.271426980 0.060906160
0.261853070 0.040605010 0.495752400
0.931066830 0.260867240 0.913686770
0.329842940 0.281630930 0.684783720
0.984747760 0.775644170 0.328929220
0.294468710 0.001212250 0.649319800
0.303349380 0.684248300 0.505362280
0.166187150 0.840500230 0.109462990
0.899085590 0.831016960 0.376423320
0.502929230 0.605965390 0.282453270
0.386686340 0.629567060 0.943060490
0.841189750 0.839540510 0.037500530
0.330578170 0.042823910 0.348576820
0.589446600 0.272418550 0.495864490
0.211595530 0.979112970 0.986555490
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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 = 1 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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
non-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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.54792869 0.89062991 0.09773648
0.94087313 0.42924264 0.33231125
0.31690157 0.45458959 0.42503722
0.90760894 0.77652834 0.79454414
0.30988987 0.23961940 0.51828021
0.48920968 0.42569153 0.63120529
0.89300591 0.62892644 0.11855609
0.20117533 0.27142698 0.06090616
0.26185307 0.04060501 0.49575240
0.93106683 0.26086724 0.91368677
0.32984294 0.28163093 0.68478372
0.98474776 0.77564417 0.32892922
0.29446871 0.00121225 0.64931980
0.30334938 0.68424830 0.50536228
0.16618715 0.84050023 0.10946299
0.89908559 0.83101696 0.37642332
0.50292923 0.60596539 0.28245327
0.38668634 0.62956706 0.94306049
0.84118975 0.83954051 0.03750053
0.33057817 0.04282391 0.34857682
0.58944660 0.27241855 0.49586449
0.21159553 0.97911297 0.98655549
position of ions in cartesian coordinates (Angst):
2.59568615 4.21915435 1.79568889
4.45717005 2.03343828 6.10547484
1.50124830 2.15351363 7.80910683
4.29958860 3.67862441 14.59796879
1.46803198 1.13514180 9.52223791
2.31751834 2.01661571 11.59698330
4.23041011 2.97939436 2.17820259
0.95302186 1.28582289 1.11901426
1.24046869 0.19235690 9.10833986
4.41071496 1.23579855 16.78694774
1.56255506 1.33416176 12.58136694
4.66501602 3.67443586 6.04333762
1.39497779 0.00574276 11.92979685
1.43704792 3.24146894 9.28489988
0.78727340 3.98167652 2.01113724
4.25921119 3.93675171 6.91593532
2.38251155 2.87062166 5.18944614
1.83183760 2.98242915 17.32662405
3.98494297 3.97713007 0.68898824
1.56603805 0.20286842 6.40431826
2.79236769 1.29052022 9.11039927
1.00238516 4.63832250 18.12574724
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 938 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) : 0.2364700E+04 (-0.6881878E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11212.17153857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.45194219
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00396266
eigenvalues EBANDS = 277.74130541
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2364.70010990 eV
energy without entropy = 2364.70407257 energy(sigma->0) = 2364.70143079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1923013E+04 (-0.1847804E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11212.17153857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.45194219
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00429003
eigenvalues EBANDS = -1645.27179099
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 441.68668614 eV
energy without entropy = 441.69097617 energy(sigma->0) = 441.68811615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) :-0.4397091E+03 (-0.4162567E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11212.17153857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.45194219
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01141976
eigenvalues EBANDS = -2084.97379444
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.97755296 eV
energy without entropy = 1.98897272 energy(sigma->0) = 1.98135955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4172352E+02 (-0.4002924E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11212.17153857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.45194219
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04404389
eigenvalues EBANDS = -2126.75277521
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.74596416 eV
energy without entropy = -39.79000805 energy(sigma->0) = -39.76064546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.1652389E+01 (-0.1642053E+01)
number of electron 170.0000165 magnetization
augmentation part 54.6224795 magnetization
Broyden mixing:
rms(total) = 0.89126E+01 rms(broyden)= 0.89083E+01
rms(prec ) = 0.91670E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11212.17153857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.45194219
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04431965
eigenvalues EBANDS = -2128.40543984
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.39835303 eV
energy without entropy = -41.44267268 energy(sigma->0) = -41.41312625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) :-0.1815886E+02 (-0.1339269E+02)
number of electron 170.0000223 magnetization
augmentation part 50.7793634 magnetization
Broyden mixing:
rms(total) = 0.69494E+01 rms(broyden)= 0.69447E+01
rms(prec ) = 0.89649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7777
0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11341.45848166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.88916759
PAW double counting = 23267.69549711 -23532.46977781
entropy T*S EENTRO = -0.01069020
eigenvalues EBANDS = -2014.47069110
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55721272 eV
energy without entropy = -59.54652253 energy(sigma->0) = -59.55364932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.2991340E+02 (-0.2843041E+02)
number of electron 170.0000000 magnetization
augmentation part 50.7839423 magnetization
Broyden mixing:
rms(total) = 0.53721E+01 rms(broyden)= 0.53652E+01
rms(prec ) = 0.92945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
0.9628 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11501.18101977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.63773445
PAW double counting = 27732.37849791 -28015.53603921
entropy T*S EENTRO = -0.02681272
eigenvalues EBANDS = -1863.01073961
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47061562 eV
energy without entropy = -89.44380289 energy(sigma->0) = -89.46167804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.2889901E+02 (-0.3561927E+02)
number of electron 170.0000161 magnetization
augmentation part 52.0201261 magnetization
Broyden mixing:
rms(total) = 0.50616E+01 rms(broyden)= 0.50552E+01
rms(prec ) = 0.62267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
1.3665 0.2836 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11292.70011578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.78958486
PAW double counting = 30074.47998309 -30372.63814321
entropy T*S EENTRO = 0.02333757
eigenvalues EBANDS = -2024.79401826
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.57160838 eV
energy without entropy = -60.59494596 energy(sigma->0) = -60.57938758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.3993592E+02 (-0.5403609E+01)
number of electron 170.0000147 magnetization
augmentation part 52.7309119 magnetization
Broyden mixing:
rms(total) = 0.28800E+01 rms(broyden)= 0.28728E+01
rms(prec ) = 0.35134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
1.5608 0.3913 0.3913 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11315.04060826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.53378341
PAW double counting = 33861.33192593 -34171.11072336
entropy T*S EENTRO = -0.01913961
eigenvalues EBANDS = -1950.59868717
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.63568572 eV
energy without entropy = -20.61654611 energy(sigma->0) = -20.62930585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.1128866E+02 (-0.3922077E+01)
number of electron 170.0000150 magnetization
augmentation part 52.4914250 magnetization
Broyden mixing:
rms(total) = 0.21658E+01 rms(broyden)= 0.21616E+01
rms(prec ) = 0.25095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
1.8326 0.4637 0.4637 0.2361 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11318.50725592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.21209628
PAW double counting = 35920.57247616 -36232.23745793
entropy T*S EENTRO = -0.00980517
eigenvalues EBANDS = -1935.64484315
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.34702640 eV
energy without entropy = -9.33722122 energy(sigma->0) = -9.34375801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3611752E+01 (-0.1289482E+01)
number of electron 170.0000146 magnetization
augmentation part 51.9106621 magnetization
Broyden mixing:
rms(total) = 0.14085E+01 rms(broyden)= 0.14045E+01
rms(prec ) = 0.16115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
1.9639 0.4486 0.4486 0.3189 0.2822 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11329.95597001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.18040752
PAW double counting = 38103.41935973 -38416.35350489
entropy T*S EENTRO = 0.02998819
eigenvalues EBANDS = -1920.32331779
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.73527391 eV
energy without entropy = -5.76526210 energy(sigma->0) = -5.74526997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.6551022E+00 (-0.4878963E+00)
number of electron 170.0000117 magnetization
augmentation part 51.7038924 magnetization
Broyden mixing:
rms(total) = 0.11947E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
2.0999 0.4977 0.4977 0.3776 0.3776 0.2432 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11332.08525704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.18041598
PAW double counting = 39057.68267059 -39371.78983435
entropy T*S EENTRO = -0.01380117
eigenvalues EBANDS = -1916.32212910
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.08017176 eV
energy without entropy = -5.06637059 energy(sigma->0) = -5.07557137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.5558083E+00 (-0.1596668E+00)
number of electron 170.0000152 magnetization
augmentation part 51.6525074 magnetization
Broyden mixing:
rms(total) = 0.80537E+00 rms(broyden)= 0.80246E+00
rms(prec ) = 0.90056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
2.1261 0.6575 0.6575 0.4357 0.4357 0.3520 0.2378 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11327.15737794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.82775352
PAW double counting = 40080.38438004 -40396.36281303
entropy T*S EENTRO = 0.02342424
eigenvalues EBANDS = -1918.50749359
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.52436341 eV
energy without entropy = -4.54778765 energy(sigma->0) = -4.53217149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2012612E-01 (-0.1335248E+00)
number of electron 170.0000130 magnetization
augmentation part 51.7947568 magnetization
Broyden mixing:
rms(total) = 0.79372E+00 rms(broyden)= 0.79192E+00
rms(prec ) = 0.93680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
2.1423 1.1061 0.7554 0.4771 0.4771 0.3729 0.2272 0.2229 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11319.93638863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.29951611
PAW double counting = 40443.34488919 -40760.24844510
entropy T*S EENTRO = 0.00417108
eigenvalues EBANDS = -1924.27599551
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.54448954 eV
energy without entropy = -4.54866061 energy(sigma->0) = -4.54587989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) : 0.1440826E+00 (-0.1550717E+00)
number of electron 170.0000148 magnetization
augmentation part 51.7959895 magnetization
Broyden mixing:
rms(total) = 0.79406E+00 rms(broyden)= 0.79140E+00
rms(prec ) = 0.94006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6533
2.1744 1.3127 0.8232 0.4741 0.4741 0.3626 0.3626 0.2426 0.1600 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11311.42066739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.78538614
PAW double counting = 40804.37650089 -41121.93531218
entropy T*S EENTRO = -0.00906098
eigenvalues EBANDS = -1931.46501679
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.40040697 eV
energy without entropy = -4.39134599 energy(sigma->0) = -4.39738664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.2995709E-01 (-0.2743786E+00)
number of electron 170.0000113 magnetization
augmentation part 51.6758532 magnetization
Broyden mixing:
rms(total) = 0.89394E+00 rms(broyden)= 0.89051E+00
rms(prec ) = 0.11961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
2.5810 1.1867 1.1867 0.5100 0.5100 0.3782 0.3782 0.2294 0.2030 0.1662
0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11313.38257319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.86551626
PAW double counting = 40969.14947701 -41286.51691928
entropy T*S EENTRO = -0.02586435
eigenvalues EBANDS = -1929.72784967
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.37044988 eV
energy without entropy = -4.34458552 energy(sigma->0) = -4.36182843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3564476E+00 (-0.1647328E+00)
number of electron 170.0000142 magnetization
augmentation part 51.5389897 magnetization
Broyden mixing:
rms(total) = 0.30144E+00 rms(broyden)= 0.29611E+00
rms(prec ) = 0.37550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
2.6049 1.2192 1.2192 0.5190 0.5190 0.4815 0.3476 0.3476 0.2277 0.1818
0.1818 0.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11316.55038846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.04025745
PAW double counting = 41530.43469314 -41848.31649860
entropy T*S EENTRO = 0.01149428
eigenvalues EBANDS = -1925.90132347
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.01400231 eV
energy without entropy = -4.02549660 energy(sigma->0) = -4.01783374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.9346000E-02 (-0.2208721E-01)
number of electron 170.0000127 magnetization
augmentation part 51.5821134 magnetization
Broyden mixing:
rms(total) = 0.19639E+00 rms(broyden)= 0.19473E+00
rms(prec ) = 0.25326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6490
2.6157 1.2805 0.9222 0.9222 0.5160 0.5160 0.3665 0.3665 0.2361 0.2084
0.1786 0.1786 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11314.76470924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.97023335
PAW double counting = 41568.05748862 -41885.89199547
entropy T*S EENTRO = -0.01798194
eigenvalues EBANDS = -1927.62545498
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.00465631 eV
energy without entropy = -3.98667438 energy(sigma->0) = -3.99866234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1595782E-01 (-0.4982707E-02)
number of electron 170.0000133 magnetization
augmentation part 51.5539726 magnetization
Broyden mixing:
rms(total) = 0.63025E-01 rms(broyden)= 0.62390E-01
rms(prec ) = 0.73101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.5456 1.8256 1.0454 1.0454 0.7058 0.5145 0.5145 0.3707 0.3707 0.2558
0.2118 0.1938 0.1729 0.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11313.93131256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.94682653
PAW double counting = 41545.00007069 -41862.76468190
entropy T*S EENTRO = -0.00805566
eigenvalues EBANDS = -1928.49930893
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.98869850 eV
energy without entropy = -3.98064284 energy(sigma->0) = -3.98601328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.6615987E-02 (-0.1532623E-02)
number of electron 170.0000133 magnetization
augmentation part 51.5653609 magnetization
Broyden mixing:
rms(total) = 0.62417E-01 rms(broyden)= 0.62011E-01
rms(prec ) = 0.77584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
2.6731 1.5058 1.5058 0.9586 0.9586 0.5166 0.5166 0.4500 0.3649 0.3649
0.2479 0.2046 0.1973 0.1725 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11312.72963271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.87114154
PAW double counting = 41434.39517568 -41752.07908828
entropy T*S EENTRO = -0.00728707
eigenvalues EBANDS = -1929.71338699
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.99531449 eV
energy without entropy = -3.98802742 energy(sigma->0) = -3.99288546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.8634750E-03 (-0.1317648E-02)
number of electron 170.0000131 magnetization
augmentation part 51.5565325 magnetization
Broyden mixing:
rms(total) = 0.84227E-01 rms(broyden)= 0.83984E-01
rms(prec ) = 0.11223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
2.7117 1.7821 1.7821 0.9549 0.9549 0.6416 0.5147 0.5147 0.3678 0.3678
0.3233 0.2495 0.2032 0.1992 0.1725 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11313.11404705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.88344158
PAW double counting = 41456.75625518 -41774.47431090
entropy T*S EENTRO = -0.01282816
eigenvalues EBANDS = -1929.30245195
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.99617796 eV
energy without entropy = -3.98334980 energy(sigma->0) = -3.99190191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.2087984E-02 (-0.1401395E-02)
number of electron 170.0000135 magnetization
augmentation part 51.5477651 magnetization
Broyden mixing:
rms(total) = 0.35741E-01 rms(broyden)= 0.35139E-01
rms(prec ) = 0.44352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
2.4207 2.1408 1.7904 1.0044 1.0044 0.7261 0.5139 0.5139 0.3734 0.3734
0.3695 0.2899 0.2485 0.2024 0.1998 0.1725 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4959.57273375
-Hartree energ DENC = -11313.08735905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.87708414
PAW double counting = 41440.21124117 -41757.95119002
entropy T*S EENTRO = -0.00536721
eigenvalues EBANDS = -1929.30626234
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.99408998 eV
energy without entropy = -3.98872276 energy(sigma->0) = -3.99230091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------