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 22:57:44
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 0.054 0.179 0.353- 18 1.30 21 1.51 2 1.96
2 0.989 0.853 0.289- 1 1.96
3 0.101 0.880 0.075- 5 1.02 15 1.24 22 1.80 13 1.95 20 2.27
4 0.362 0.551 0.844- 7 0.91 16 2.02
5 0.053 0.674 0.066- 3 1.02 22 1.45 20 1.54 15 2.15
6 0.745 0.207 0.699- 8 1.35 12 1.65 19 2.15 9 2.46 16 2.49
7 0.371 0.402 0.875- 4 0.91 16 1.70
8 0.884 0.110 0.640- 6 1.35 19 1.65
9 0.857 0.538 0.600- 6 2.46
10 0.811 0.412 0.196-
11 0.626 0.449 0.489-
12 0.508 0.462 0.701- 6 1.65
13 0.339 0.095 0.142- 15 0.97 3 1.95
14 0.725 0.002 0.915-
15 0.152 0.061 0.122- 13 0.97 3 1.24 5 2.15
16 0.456 0.156 0.811- 7 1.70 4 2.02 6 2.49
17 0.246 0.887 0.562-
18 0.047 0.336 0.411- 1 1.30
19 0.175 0.273 0.665- 8 1.65 6 2.15
20 0.135 0.433 0.118- 5 1.54 3 2.27
21 0.156 0.013 0.418- 1 1.51
22 0.176 0.683 0.993- 5 1.45 3 1.80
-----------------------------------------------------------------------------
| |
| 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)
0.054316640 0.179293690 0.352652590
0.989369500 0.853300970 0.288707160
0.101032530 0.880491570 0.075192800
0.361889980 0.551272180 0.844377590
0.053453900 0.674105410 0.065948240
0.744550800 0.206710800 0.698644140
0.371045230 0.401673960 0.875439000
0.884362350 0.109786340 0.639572100
0.856973470 0.537635060 0.599518290
0.811488420 0.412332590 0.195649460
0.625590280 0.448538370 0.489270950
0.507550960 0.461664590 0.701460960
0.339103200 0.094690090 0.142044290
0.725371510 0.002006760 0.915152680
0.152212610 0.061339360 0.121944300
0.456164430 0.156052040 0.811310940
0.245585340 0.887271960 0.562483670
0.046625330 0.336451530 0.410884840
0.175061240 0.273113980 0.665000540
0.134937280 0.432545330 0.117738830
0.155736950 0.012647850 0.417656590
0.175643860 0.683393540 0.993406390
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)
0.05431664 0.17929369 0.35265259
0.98936950 0.85330097 0.28870716
0.10103253 0.88049157 0.07519280
0.36188998 0.55127218 0.84437759
0.05345390 0.67410541 0.06594824
0.74455080 0.20671080 0.69864414
0.37104523 0.40167396 0.87543900
0.88436235 0.10978634 0.63957210
0.85697347 0.53763506 0.59951829
0.81148842 0.41233259 0.19564946
0.62559028 0.44853837 0.48927095
0.50755096 0.46166459 0.70146096
0.33910320 0.09469009 0.14204429
0.72537151 0.00200676 0.91515268
0.15221261 0.06133936 0.12194430
0.45616443 0.15605204 0.81131094
0.24558534 0.88727196 0.56248367
0.04662533 0.33645153 0.41088484
0.17506124 0.27311398 0.66500054
0.13493728 0.43254533 0.11773883
0.15573695 0.01264785 0.41765659
0.17564386 0.68339354 0.99340639
position of ions in cartesian coordinates (Angst):
0.25731259 0.84936262 6.47920140
4.68691045 4.04231709 5.30434736
0.47861837 4.17112630 1.38149927
1.71437055 2.61152516 15.51354681
0.25322556 3.19341934 1.21165119
3.52713817 0.97924487 12.83602111
1.75774144 1.90283800 16.08423064
4.18946323 0.52008753 11.75070470
4.05971471 2.54692244 11.01480566
3.84423975 1.95333081 3.59462057
2.96359007 2.12484736 8.98925774
2.40440594 2.18702981 12.88777387
1.60642342 0.44857252 2.60974565
3.43628069 0.00950656 16.81388055
0.72107223 0.29058111 2.24045336
2.16097407 0.73926065 14.90602119
1.16340406 4.20324684 10.33437747
0.22087678 1.59386174 7.54908855
0.82931236 1.29381466 12.21789532
0.63923433 2.04908402 2.16318727
0.73776798 0.05991628 7.67350429
0.83207239 3.23741972 18.25161719
--------------------------------------------------------------------------------------------------------
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 53164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3220. 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 1354
Maximum index for augmentation-charges 935 (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 : 1362
total energy-change (2. order) : 0.2566696E+04 (-0.7503491E+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 = -5633.63300537
-Hartree energ DENC = -9798.17029254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.06947263
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02364572
eigenvalues EBANDS = -275.80181337
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2566.69581292 eV
energy without entropy = 2566.71945864 energy(sigma->0) = 2566.70369483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.1966848E+04 (-0.1881737E+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 = -5633.63300537
-Hartree energ DENC = -9798.17029254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.06947263
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02107746
eigenvalues EBANDS = -2242.65191068
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.84828387 eV
energy without entropy = 599.86936133 energy(sigma->0) = 599.85530969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4208907E+03 (-0.4014550E+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 = -5633.63300537
-Hartree energ DENC = -9798.17029254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.06947263
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00013143
eigenvalues EBANDS = -2663.56359143
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 178.95754915 eV
energy without entropy = 178.95768058 energy(sigma->0) = 178.95759296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.3944291E+02 (-0.3788079E+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 = -5633.63300537
-Hartree energ DENC = -9798.17029254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.06947263
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03131777
eigenvalues EBANDS = -2702.97531522
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 139.51463902 eV
energy without entropy = 139.54595679 energy(sigma->0) = 139.52507828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.2069491E+01 (-0.2060666E+01)
number of electron 170.0000018 magnetization
augmentation part 56.9657548 magnetization
Broyden mixing:
rms(total) = 0.34645E+02 rms(broyden)= 0.34644E+02
rms(prec ) = 0.34736E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9798.17029254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.06947263
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03138423
eigenvalues EBANDS = -2705.04473961
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.44514817 eV
energy without entropy = 137.47653239 energy(sigma->0) = 137.45560958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2647488E+02 (-0.2592152E+02)
number of electron 169.9999972 magnetization
augmentation part 51.1915325 magnetization
Broyden mixing:
rms(total) = 0.20240E+02 rms(broyden)= 0.20239E+02
rms(prec ) = 0.20813E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7207
1.7207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -10040.74433852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.22943683
PAW double counting = 102720.66329494 -103017.30207525
entropy T*S EENTRO = -0.04282489
eigenvalues EBANDS = -2406.09095808
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 163.92002675 eV
energy without entropy = 163.96285164 energy(sigma->0) = 163.93430171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5024929E+03 (-0.3122901E+03)
number of electron 169.9999972 magnetization
augmentation part 53.6033014 magnetization
Broyden mixing:
rms(total) = 0.16547E+02 rms(broyden)= 0.16542E+02
rms(prec ) = 0.21937E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
2.4437 0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -10095.93225334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.57111096
PAW double counting = 313229.11450141 -313628.07009832
entropy T*S EENTRO = 0.00478574
eigenvalues EBANDS = -2736.46839173
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.57285355 eV
energy without entropy = -338.57763929 energy(sigma->0) = -338.57444880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1662
total energy-change (2. order) : 0.4382100E+03 (-0.2856762E+03)
number of electron 170.0000055 magnetization
augmentation part 54.3629394 magnetization
Broyden mixing:
rms(total) = 0.11239E+02 rms(broyden)= 0.11236E+02
rms(prec ) = 0.12004E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0188
2.1698 0.6191 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9805.89865964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.95478018
PAW double counting = 469768.02980806 -470198.59690715
entropy T*S EENTRO = -0.01560508
eigenvalues EBANDS = -2551.04376539
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.63714270 eV
energy without entropy = 99.65274778 energy(sigma->0) = 99.64234439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.5141238E+02 (-0.8772318E+02)
number of electron 169.9999966 magnetization
augmentation part 54.9174561 magnetization
Broyden mixing:
rms(total) = 0.64870E+01 rms(broyden)= 0.64841E+01
rms(prec ) = 0.71602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9284
2.1654 0.4750 0.5365 0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9782.03384708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.68441803
PAW double counting = 420432.40279509 -420842.83094766
entropy T*S EENTRO = 0.00046580
eigenvalues EBANDS = -2548.38085695
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 151.04951897 eV
energy without entropy = 151.04905317 energy(sigma->0) = 151.04936370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1072494E+02 (-0.3417955E+02)
number of electron 170.0000027 magnetization
augmentation part 53.7582796 magnetization
Broyden mixing:
rms(total) = 0.60024E+01 rms(broyden)= 0.59989E+01
rms(prec ) = 0.71561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8559
2.0632 0.7082 0.7082 0.5282 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9871.97886003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.39415709
PAW double counting = 414910.71324318 -415315.95967615
entropy T*S EENTRO = -0.02271418
eigenvalues EBANDS = -2457.57918391
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 161.77445773 eV
energy without entropy = 161.79717191 energy(sigma->0) = 161.78202912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.7687133E+01 (-0.1139796E+02)
number of electron 170.0000033 magnetization
augmentation part 52.3194244 magnetization
Broyden mixing:
rms(total) = 0.80354E+01 rms(broyden)= 0.80318E+01
rms(prec ) = 0.90697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7712
2.2628 0.6607 0.6607 0.5612 0.2408 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9877.12755438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.49571486
PAW double counting = 399500.30104462 -399901.10085586
entropy T*S EENTRO = 0.01543890
eigenvalues EBANDS = -2467.70395469
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.08732519 eV
energy without entropy = 154.07188629 energy(sigma->0) = 154.08217889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.3572947E+02 (-0.7448299E+01)
number of electron 170.0000046 magnetization
augmentation part 53.4083700 magnetization
Broyden mixing:
rms(total) = 0.27383E+01 rms(broyden)= 0.27300E+01
rms(prec ) = 0.37785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
2.2968 0.7220 0.7220 0.4127 0.3635 0.3635 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9905.59239557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.39868584
PAW double counting = 427225.64988482 -427632.83689319
entropy T*S EENTRO = -0.02096738
eigenvalues EBANDS = -2396.98901461
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 189.81679164 eV
energy without entropy = 189.83775902 energy(sigma->0) = 189.82378076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) : 0.1665042E+01 (-0.2329792E+01)
number of electron 170.0000014 magnetization
augmentation part 52.5638227 magnetization
Broyden mixing:
rms(total) = 0.32026E+01 rms(broyden)= 0.31972E+01
rms(prec ) = 0.40698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6794
2.3043 0.6951 0.6951 0.5422 0.4089 0.4089 0.2381 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9906.14672307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.55062408
PAW double counting = 434383.50062674 -434789.59117299
entropy T*S EENTRO = -0.08233939
eigenvalues EBANDS = -2396.95667335
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.48183376 eV
energy without entropy = 191.56417314 energy(sigma->0) = 191.50928022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2425476E+01 (-0.3236902E+01)
number of electron 169.9999939 magnetization
augmentation part 52.8111985 magnetization
Broyden mixing:
rms(total) = 0.24996E+01 rms(broyden)= 0.24956E+01
rms(prec ) = 0.31644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6617
2.4211 0.7002 0.7002 0.6184 0.4818 0.4818 0.2360 0.2041 0.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9901.46733190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.29268682
PAW double counting = 436378.08294442 -436783.88813913
entropy T*S EENTRO = -0.00757805
eigenvalues EBANDS = -2399.31276419
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 193.90730970 eV
energy without entropy = 193.91488775 energy(sigma->0) = 193.90983572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3895229E+00 (-0.1205177E+01)
number of electron 169.9999967 magnetization
augmentation part 52.7315266 magnetization
Broyden mixing:
rms(total) = 0.23914E+01 rms(broyden)= 0.23873E+01
rms(prec ) = 0.31110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
2.5628 0.7660 0.7660 0.6441 0.4601 0.4601 0.3423 0.2393 0.2065 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9900.29400345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.08685673
PAW double counting = 450902.37812424 -451310.19614728
entropy T*S EENTRO = 0.03508670
eigenvalues EBANDS = -2397.92057604
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 194.29683263 eV
energy without entropy = 194.26174593 energy(sigma->0) = 194.28513706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.2414862E+01 (-0.2824379E+01)
number of electron 169.9999985 magnetization
augmentation part 53.5494573 magnetization
Broyden mixing:
rms(total) = 0.23838E+01 rms(broyden)= 0.23781E+01
rms(prec ) = 0.35196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
2.6256 0.8396 0.8396 0.5248 0.5248 0.5308 0.4302 0.2426 0.2426 0.1361
0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9887.86880482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.18387587
PAW double counting = 460277.69026147 -460688.94265337
entropy T*S EENTRO = -0.03717192
eigenvalues EBANDS = -2408.35102854
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.88197042 eV
energy without entropy = 191.91914234 energy(sigma->0) = 191.89436106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) : 0.2252258E+01 (-0.2959875E+00)
number of electron 170.0000007 magnetization
augmentation part 53.2476281 magnetization
Broyden mixing:
rms(total) = 0.20316E+01 rms(broyden)= 0.20305E+01
rms(prec ) = 0.28515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.6235 0.9196 0.9196 0.6465 0.5281 0.5281 0.3495 0.2197 0.2197 0.2389
0.1806 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9892.60547536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.64196988
PAW double counting = 463748.60233274 -464159.43180869
entropy T*S EENTRO = -0.06171572
eigenvalues EBANDS = -2402.21856598
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 194.13422859 eV
energy without entropy = 194.19594431 energy(sigma->0) = 194.15480050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.3481093E+00 (-0.2827999E+00)
number of electron 170.0000019 magnetization
augmentation part 53.3178774 magnetization
Broyden mixing:
rms(total) = 0.23606E+01 rms(broyden)= 0.23585E+01
rms(prec ) = 0.32923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
2.5931 0.9715 0.9715 0.7296 0.5309 0.5309 0.2944 0.2944 0.3077 0.2747
0.1674 0.1193 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9892.76998019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.52404154
PAW double counting = 465516.49353642 -465927.24920424
entropy T*S EENTRO = -0.06554544
eigenvalues EBANDS = -2402.35422048
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 193.78611934 eV
energy without entropy = 193.85166477 energy(sigma->0) = 193.80796782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) : 0.1395194E+01 (-0.1362644E+00)
number of electron 169.9999994 magnetization
augmentation part 53.2201016 magnetization
Broyden mixing:
rms(total) = 0.18054E+01 rms(broyden)= 0.18030E+01
rms(prec ) = 0.24927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6047
2.6587 1.0156 1.0156 0.8028 0.5504 0.5504 0.3493 0.3493 0.3582 0.2810
0.1997 0.1408 0.1189 0.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9893.12907997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.60403937
PAW double counting = 465251.57282506 -465661.81539805
entropy T*S EENTRO = -0.08936383
eigenvalues EBANDS = -2401.16920126
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 195.18131305 eV
energy without entropy = 195.27067688 energy(sigma->0) = 195.21110099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) : 0.4592166E+00 (-0.3739532E+00)
number of electron 170.0000060 magnetization
augmentation part 52.9327991 magnetization
Broyden mixing:
rms(total) = 0.25897E+01 rms(broyden)= 0.25866E+01
rms(prec ) = 0.30449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
2.7840 1.2238 1.2238 0.8707 0.5178 0.5178 0.4038 0.4038 0.4155 0.2964
0.1848 0.1848 0.1314 0.1175 0.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9892.70405759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.81285327
PAW double counting = 466750.15655744 -467159.44346386
entropy T*S EENTRO = 0.04359507
eigenvalues EBANDS = -2402.43244637
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 195.64052969 eV
energy without entropy = 195.59693463 energy(sigma->0) = 195.62599800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.7961736E+00 (-0.8538416E+00)
number of electron 169.9999959 magnetization
augmentation part 53.1244674 magnetization
Broyden mixing:
rms(total) = 0.18387E+01 rms(broyden)= 0.18327E+01
rms(prec ) = 0.25622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6126
2.7019 1.2237 1.2237 0.8238 0.8238 0.4148 0.4148 0.4120 0.4120 0.4005
0.2710 0.2003 0.1822 0.1232 0.1127 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9890.72261203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.39985843
PAW double counting = 472236.44428810 -472646.20810022
entropy T*S EENTRO = -0.00252046
eigenvalues EBANDS = -2402.68170224
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 196.43670331 eV
energy without entropy = 196.43922377 energy(sigma->0) = 196.43754346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) : 0.1093327E+01 (-0.2658180E+00)
number of electron 170.0000011 magnetization
augmentation part 52.7805543 magnetization
Broyden mixing:
rms(total) = 0.12080E+01 rms(broyden)= 0.12048E+01
rms(prec ) = 0.14421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5971
2.6471 1.3572 1.3572 0.7737 0.7737 0.4409 0.4409 0.4027 0.4027 0.3911
0.2620 0.2620 0.1705 0.1705 0.1261 0.1131 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9892.91431776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.78711859
PAW double counting = 469739.44315759 -470147.90181046
entropy T*S EENTRO = -0.00484572
eigenvalues EBANDS = -2401.08676403
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 197.53002994 eV
energy without entropy = 197.53487567 energy(sigma->0) = 197.53164518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) : 0.7253687E-01 (-0.2621136E-01)
number of electron 170.0000005 magnetization
augmentation part 52.8026476 magnetization
Broyden mixing:
rms(total) = 0.98323E+00 rms(broyden)= 0.98305E+00
rms(prec ) = 0.12094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
2.7110 1.4725 1.4725 0.6890 0.6890 0.5256 0.5256 0.5477 0.3838 0.3838
0.3955 0.3955 0.2862 0.1845 0.1845 0.1242 0.1127 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9892.11120809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.72456457
PAW double counting = 469710.29516647 -470118.59179583
entropy T*S EENTRO = -0.01362050
eigenvalues EBANDS = -2401.90803153
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 197.60256681 eV
energy without entropy = 197.61618732 energy(sigma->0) = 197.60710698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.4227528E+00 (-0.3069749E-01)
number of electron 169.9999992 magnetization
augmentation part 52.8551770 magnetization
Broyden mixing:
rms(total) = 0.61955E+00 rms(broyden)= 0.61891E+00
rms(prec ) = 0.81876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
2.7395 1.5669 1.5669 0.6922 0.6922 0.6521 0.6521 0.4098 0.4098 0.4600
0.4600 0.3436 0.3436 0.2842 0.1842 0.1842 0.1243 0.1127 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5633.63300537
-Hartree energ DENC = -9890.35363334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.54813458
PAW double counting = 470869.93085611 -471278.35801897
entropy T*S EENTRO = -0.00579768
eigenvalues EBANDS = -2402.94371283
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.02531958 eV
energy without entropy = 198.03111726 energy(sigma->0) = 198.02725214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------