vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex
MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.09.19 20:44:16
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = H2CO3 between SnO + SnR (sym)
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: H2CO3 between SnO + SnR (sym)
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 0.076 0.644 0.709- 17 2.02 14 2.02 13 2.07 18 2.14 26 2.19 2 3.22
2 0.934 0.384 0.853- 15 2.06 16 2.06 18 2.07 13 2.13 28 2.24 1 3.22 8 3.35
3 0.272 0.989 0.836- 27 2.04 26 2.04 16 2.05 30 2.22 13 2.35
4 0.772 0.920 0.169- 20 2.04 31 2.06 35 2.06 36 2.07 22 2.35
5 0.102 0.290 0.155- 20 2.01 32 2.04 19 2.06 22 2.13 24 2.25 6 3.26
6 0.958 0.568 0.300- 23 2.03 21 2.04 22 2.06 19 2.16 35 2.19 5 3.26
7 0.432 0.495 0.693- 29 2.13 17 2.13 30 2.14 25 2.23 26 2.36 8 3.27
8 0.591 0.555 0.850- 25 2.03 15 2.06 27 2.08 30 2.17 28 2.25 7 3.27 2 3.35
9 0.752 0.051 0.719- 29 2.00 14 2.04 28 2.07 25 2.15 18 2.21
10 0.269 0.991 0.305- 23 1.93 33 1.96 19 2.08 40 2.11 24 2.28 34 2.46
11 0.419 0.679 0.149- 36 1.98 32 2.00 34 2.03 24 2.07
12 0.611 0.395 0.301- 31 2.01 33 2.11 21 2.13 34 2.17 35 2.30
13 0.065 0.724 0.820- 1 2.07 2 2.13 3 2.35
14 0.901 0.820 0.665- 1 2.02 9 2.04
15 0.781 0.627 0.902- 2 2.06 8 2.06
16 0.120 0.212 0.891- 3 2.05 2 2.06
17 0.221 0.380 0.665- 1 2.02 7 2.13
18 0.943 0.305 0.743- 2 2.07 1 2.14 9 2.21
19 0.110 0.252 0.267- 5 2.06 10 2.08 6 2.16
20 0.928 0.113 0.111- 5 2.01 4 2.04
21 0.812 0.309 0.347- 6 2.04 12 2.13
22 0.970 0.631 0.189- 6 2.06 5 2.13 4 2.35
23 0.126 0.756 0.348- 10 1.93 6 2.03
24 0.280 0.991 0.181- 11 2.07 5 2.25 10 2.28
25 0.613 0.709 0.747- 8 2.03 9 2.15 7 2.23
26 0.277 0.856 0.731- 3 2.04 1 2.19 7 2.36
27 0.433 0.811 0.893- 3 2.04 8 2.08
28 0.728 0.178 0.826- 9 2.07 2 2.24 8 2.25
29 0.594 0.212 0.660- 9 2.00 7 2.13
30 0.417 0.328 0.800- 7 2.14 8 2.17 3 2.22
31 0.644 0.251 0.199- 12 2.01 4 2.06
32 0.262 0.475 0.099- 11 2.00 5 2.04
33 0.447 0.141 0.343- 10 1.96 12 2.11
34 0.430 0.625 0.259- 11 2.03 12 2.17 10 2.46
35 0.756 0.770 0.274- 4 2.06 6 2.19 12 2.30
36 0.607 0.767 0.107- 11 1.98 4 2.07
37 0.905 0.376 0.473- 43 1.36
38 0.761 0.396 0.586- 51 1.05 43 1.50
39 0.647 0.297 0.460- 52 1.05 43 1.50
40 0.236 0.133 0.413- 47 1.13 42 1.42 41 1.54 10 2.11
41 0.368 0.281 0.443- 46 1.05 45 1.10 44 1.11 40 1.54
42 0.099 0.221 0.435- 48 1.04 50 1.10 49 1.11 40 1.42
43 0.775 0.357 0.505- 37 1.36 39 1.50 38 1.50
44 0.463 0.174 0.422- 41 1.11
45 0.369 0.258 0.503- 41 1.10
46 0.369 0.497 0.429- 41 1.05
47 0.244 0.925 0.442- 40 1.13
48 0.082 0.431 0.421- 42 1.04
49 0.092 0.192 0.494- 42 1.11
50 0.022 0.082 0.408- 42 1.10
51 0.670 0.514 0.597- 38 1.05
52 0.558 0.291 0.493- 39 1.05
LATTYP: Found a simple orthorhombic cell.
ALAT = 4.7372700000
B/A-ratio = 2.0000000000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 0.0000000000, -4.7372700000, 0.0000000000)
A2 = ( 9.4745400000, 0.0000000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 824.6329
direct lattice vectors reciprocal lattice vectors
9.474540000 0.000000000 0.000000000 0.105546021 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
9.474540000 4.737270000 18.372760000 0.105546021 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.076476480 0.643592620 0.709161680
0.933909730 0.383650520 0.853284580
0.271584780 0.989123720 0.836447800
0.771770970 0.919771250 0.168898780
0.101525710 0.290005700 0.155125030
0.958208420 0.567919460 0.299662940
0.431825570 0.495269880 0.692608990
0.590894890 0.554588670 0.849923210
0.752032600 0.050749100 0.719021820
0.269476920 0.991096450 0.305248650
0.418962080 0.678886020 0.149149620
0.610875070 0.395205200 0.300870400
0.064948820 0.723898260 0.819724510
0.901278730 0.819578920 0.665316530
0.780708510 0.627221830 0.901880640
0.120205400 0.212272630 0.891357850
0.221109050 0.379970130 0.665140100
0.942711630 0.304820370 0.742643380
0.109674300 0.252411670 0.266768220
0.928386450 0.112774070 0.111019730
0.812470720 0.309257860 0.346930350
0.970243340 0.631079080 0.188976380
0.125758770 0.756471300 0.348367610
0.279560870 0.991374130 0.181159600
0.612757140 0.709420040 0.747424600
0.277323060 0.855895320 0.731146370
0.433334310 0.810862340 0.893042270
0.727684550 0.177541730 0.826322340
0.594395050 0.212060610 0.659765570
0.416759870 0.328322860 0.800417090
0.643630990 0.251291270 0.199132430
0.261625110 0.475062890 0.098701790
0.447399780 0.140948880 0.343058770
0.430491590 0.625442940 0.258616500
0.756094110 0.769667130 0.273911250
0.606574470 0.766896390 0.106924830
0.904569230 0.376278910 0.472769700
0.761028300 0.395975590 0.585559260
0.647134190 0.296667520 0.459688890
0.236146860 0.132828020 0.412823230
0.367751330 0.281324850 0.443387990
0.099369380 0.220808700 0.434831370
0.775244010 0.356922970 0.504918290
0.463481810 0.173691270 0.421594120
0.368731270 0.257628170 0.502774570
0.368594300 0.496521320 0.429038760
0.244430480 0.924813870 0.442155110
0.082373250 0.430995970 0.420626310
0.092393320 0.192073360 0.494479330
0.022254860 0.082347530 0.408386410
0.669763920 0.514277130 0.596636050
0.557749050 0.291227620 0.493437050
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.052773011 0.000000000 0.000000000 0.500000000 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
0.052773011 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 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.052773 0.000000 0.000000 1.000000
0.000000 0.070364 0.000000 2.000000
0.052773 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 214
number of dos NEDOS = 301 number of ions NIONS = 52
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 103680
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 48 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 96 NGYF= 48 NGZF= 180
support grid NGXF= 96 NGYF= 48 NGZF= 180
ions per type = 12 27 4 9
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 = H2CO3 between SnO + SnR (sym)
POSCAR = H2CO3 between SnO + SnR (sym)
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. 15.45 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
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= -0.205E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 16.00 12.01 1.00
Ionic Valenz
ZVAL = 14.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 355.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 15.86 107.02
Fermi-wavevector in a.u.,A,eV,Ry = 1.236130 2.335947 20.789930 1.528017
Thomas-Fermi vector in A = 2.370751
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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 36
reciprocal 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 : 824.63
direct lattice vectors reciprocal lattice vectors
9.474540000 0.000000000 0.000000000 0.105546021 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
9.474540000 4.737270000 18.372760000 0.105546021 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.05277301 0.00000000 0.00000000 0.167
0.00000000 0.07036401 0.00000000 0.333
0.05277301 0.07036401 0.00000000 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.50000000 0.00000000 0.00000000 0.167
0.00000000 0.33333333 0.00000000 0.333
0.50000000 0.33333333 0.00000000 0.333
position of ions in fractional coordinates (direct lattice)
0.07647648 0.64359262 0.70916168
0.93390973 0.38365052 0.85328458
0.27158478 0.98912372 0.83644780
0.77177097 0.91977125 0.16889878
0.10152571 0.29000570 0.15512503
0.95820842 0.56791946 0.29966294
0.43182557 0.49526988 0.69260899
0.59089489 0.55458867 0.84992321
0.75203260 0.05074910 0.71902182
0.26947692 0.99109645 0.30524865
0.41896208 0.67888602 0.14914962
0.61087507 0.39520520 0.30087040
0.06494882 0.72389826 0.81972451
0.90127873 0.81957892 0.66531653
0.78070851 0.62722183 0.90188064
0.12020540 0.21227263 0.89135785
0.22110905 0.37997013 0.66514010
0.94271163 0.30482037 0.74264338
0.10967430 0.25241167 0.26676822
0.92838645 0.11277407 0.11101973
0.81247072 0.30925786 0.34693035
0.97024334 0.63107908 0.18897638
0.12575877 0.75647130 0.34836761
0.27956087 0.99137413 0.18115960
0.61275714 0.70942004 0.74742460
0.27732306 0.85589532 0.73114637
0.43333431 0.81086234 0.89304227
0.72768455 0.17754173 0.82632234
0.59439505 0.21206061 0.65976557
0.41675987 0.32832286 0.80041709
0.64363099 0.25129127 0.19913243
0.26162511 0.47506289 0.09870179
0.44739978 0.14094888 0.34305877
0.43049159 0.62544294 0.25861650
0.75609411 0.76966713 0.27391125
0.60657447 0.76689639 0.10692483
0.90456923 0.37627891 0.47276970
0.76102830 0.39597559 0.58555926
0.64713419 0.29666752 0.45968889
0.23614686 0.13282802 0.41282323
0.36775133 0.28132485 0.44338799
0.09936938 0.22080870 0.43483137
0.77524401 0.35692297 0.50491829
0.46348181 0.17369127 0.42159412
0.36873127 0.25762817 0.50277457
0.36859430 0.49652132 0.42903876
0.24443048 0.92481387 0.44215511
0.08237325 0.43099597 0.42062631
0.09239332 0.19207336 0.49447933
0.02225486 0.08234753 0.40838641
0.66976392 0.51427713 0.59663605
0.55774905 0.29122762 0.49343705
position of ions in cartesian coordinates (Angst):
0.72457947 3.04887201 13.02925735
8.84836509 1.81745610 15.67719280
2.57314086 4.68574613 15.36785468
7.31217493 4.35720475 3.10313675
0.96190940 1.37383530 2.85007495
9.07858400 2.69038782 5.50563528
4.09134864 2.34622714 12.72513875
5.59845727 2.62723627 15.61543516
7.12516295 0.24041219 13.21041533
2.55316986 4.69509148 5.60826019
3.96947299 3.21606638 2.74029017
5.78776029 1.87219374 5.52781965
0.61536019 3.42930151 15.06060169
8.53920138 3.88256663 12.22370093
7.39685401 2.97131916 16.57003655
1.13889087 1.00559276 16.37670385
2.09490654 1.80002110 12.22045942
8.93175905 1.44401639 13.64440859
1.03911354 1.19574223 4.90126848
8.79603456 0.53424122 2.03973885
7.69778634 1.46503798 6.37406806
9.19260933 2.98959199 3.47201768
1.19150650 3.58360880 6.40047449
2.64871065 4.69640692 3.32840185
5.80559203 3.36071427 13.73225279
2.62750842 4.05460722 13.43317678
4.10564325 3.84127384 16.40765130
6.89447638 0.84106311 15.18182204
5.63161968 1.00458837 12.12171447
3.94860806 1.55535403 14.70587109
6.09810756 1.19043459 3.65861234
2.47877757 2.25050118 1.81342430
4.23890711 0.66771290 6.30293645
4.07870979 2.96289208 4.75149889
7.16364389 3.64612100 5.03250566
5.74701408 3.63299526 1.96450424
8.57037735 1.78253479 8.68608423
7.21039307 1.87584328 10.75833975
6.13129877 1.40539414 8.44575365
2.23738287 0.62924219 7.58470213
3.48427469 1.33271177 8.14626113
0.94147917 1.04603043 7.98905240
7.34508038 1.69084048 9.27674256
4.39127695 0.82282244 7.74584758
3.49355917 1.22045420 9.23735651
3.49226144 2.35215555 7.88262617
2.31586636 4.38109300 8.12360972
0.78044865 2.04174428 7.72806624
0.87538421 0.90990337 9.08495006
0.21085456 0.39010248 7.50318550
6.34570505 2.43626962 10.96185095
5.28441568 1.37962387 9.06580049
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 15015
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 14990
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 14952
k-point 4 : 0.5000 0.3333 0.0000 plane waves: 14974
maximum and minimum number of plane-waves per node : 15015 14952
maximum number of plane-waves: 15015
maximum index in each direction:
IXMAX= 15 IYMAX= 7 IZMAX= 29
IXMIN= -15 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 64 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 232979. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 47090. kBytes
fftplans : 14476. kBytes
grid : 34283. kBytes
one-center: 808. kBytes
wavefun : 106322. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 15 NGZ = 59
(NGX = 96 NGY = 48 NGZ =180)
gives a total of 27435 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 355.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2740 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.189
Maximum number of real-space cells 3x 5x 2
Maximum number of reciprocal cells 3x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.5608306E+04 (-0.1280127E+05)
number of electron 355.0000000 magnetization
augmentation part 355.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -18854.47187965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1503.36075137
PAW double counting = 28636.71478335 -29134.40892445
entropy T*S EENTRO = -0.02240644
eigenvalues EBANDS = 1986.48204491
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5608.30598303 eV
energy without entropy = 5608.32838947 energy(sigma->0) = 5608.31345184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4779502E+04 (-0.4617454E+04)
number of electron 355.0000000 magnetization
augmentation part 355.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -18854.47187965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1503.36075137
PAW double counting = 28636.71478335 -29134.40892445
entropy T*S EENTRO = -0.01671349
eigenvalues EBANDS = -2793.02612615
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 828.80350492 eV
energy without entropy = 828.82021841 energy(sigma->0) = 828.80907609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1055704E+04 (-0.1010949E+04)
number of electron 355.0000000 magnetization
augmentation part 355.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -18854.47187965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1503.36075137
PAW double counting = 28636.71478335 -29134.40892445
entropy T*S EENTRO = -0.02366261
eigenvalues EBANDS = -3848.72273689
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.90005494 eV
energy without entropy = -226.87639233 energy(sigma->0) = -226.89216740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1093342E+03 (-0.1067302E+03)
number of electron 355.0000000 magnetization
augmentation part 355.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -18854.47187965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1503.36075137
PAW double counting = 28636.71478335 -29134.40892445
entropy T*S EENTRO = -0.02809855
eigenvalues EBANDS = -3958.05253829
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.23429228 eV
energy without entropy = -336.20619373 energy(sigma->0) = -336.22492610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3865100E+01 (-0.3836204E+01)
number of electron 355.0000249 magnetization
augmentation part 113.6630009 magnetization
Broyden mixing:
rms(total) = 0.41287E+01 rms(broyden)= 0.41243E+01
rms(prec ) = 0.46242E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -18854.47187965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1503.36075137
PAW double counting = 28636.71478335 -29134.40892445
entropy T*S EENTRO = -0.02972246
eigenvalues EBANDS = -3961.91601427
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.09939217 eV
energy without entropy = -340.06966971 energy(sigma->0) = -340.08948468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) : 0.5039039E+02 (-0.1862373E+02)
number of electron 355.0000193 magnetization
augmentation part 107.2856116 magnetization
Broyden mixing:
rms(total) = 0.16896E+01 rms(broyden)= 0.16857E+01
rms(prec ) = 0.17933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19224.01502948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.70842845
PAW double counting = 32781.24811320 -33242.83879530
entropy T*S EENTRO = 0.00013997
eigenvalues EBANDS = -3607.46346821
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.70899745 eV
energy without entropy = -289.70913742 energy(sigma->0) = -289.70904410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1852316E-01 (-0.2995080E+01)
number of electron 355.0000200 magnetization
augmentation part 107.7825216 magnetization
Broyden mixing:
rms(total) = 0.10762E+01 rms(broyden)= 0.10753E+01
rms(prec ) = 0.11521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
1.0132 1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19210.67404358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1531.20720170
PAW double counting = 35446.43877533 -35915.08759685
entropy T*S EENTRO = -0.02882307
eigenvalues EBANDS = -3612.19760174
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.69047429 eV
energy without entropy = -289.66165121 energy(sigma->0) = -289.68086660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.7213745E+00 (-0.6160541E+00)
number of electron 355.0000206 magnetization
augmentation part 107.7710114 magnetization
Broyden mixing:
rms(total) = 0.78473E+00 rms(broyden)= 0.78330E+00
rms(prec ) = 0.88549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
1.9641 1.0035 0.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19212.16224692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1531.12801815
PAW double counting = 37049.56142091 -37524.39563167
entropy T*S EENTRO = -0.01233682
eigenvalues EBANDS = -3603.73993739
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.96909981 eV
energy without entropy = -288.95676299 energy(sigma->0) = -288.96498754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1865236E+00 (-0.1169139E+01)
number of electron 355.0000209 magnetization
augmentation part 107.8879735 magnetization
Broyden mixing:
rms(total) = 0.62770E+00 rms(broyden)= 0.62352E+00
rms(prec ) = 0.73765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
2.1601 0.9664 0.5790 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19221.89247669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1531.41396978
PAW double counting = 38959.47378997 -39441.23060633
entropy T*S EENTRO = -0.01350483
eigenvalues EBANDS = -3587.55840925
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.15562342 eV
energy without entropy = -289.14211859 energy(sigma->0) = -289.15112181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) : 0.4144693E+00 (-0.4491411E+00)
number of electron 355.0000202 magnetization
augmentation part 107.9223302 magnetization
Broyden mixing:
rms(total) = 0.32800E+00 rms(broyden)= 0.32317E+00
rms(prec ) = 0.37615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9716
2.2941 0.9199 0.9199 0.3621 0.3621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19230.56148376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1531.86332121
PAW double counting = 39323.17416210 -39806.05932831
entropy T*S EENTRO = -0.01551631
eigenvalues EBANDS = -3577.79392301
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.74115414 eV
energy without entropy = -288.72563783 energy(sigma->0) = -288.73598203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1557051E+00 (-0.5154007E-01)
number of electron 355.0000202 magnetization
augmentation part 107.7678336 magnetization
Broyden mixing:
rms(total) = 0.16157E+00 rms(broyden)= 0.16130E+00
rms(prec ) = 0.19049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
2.2885 0.9888 0.9888 0.5182 0.5182 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19242.64744155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.53555866
PAW double counting = 39506.55499212 -39989.55336144
entropy T*S EENTRO = -0.00532827
eigenvalues EBANDS = -3566.12148245
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.58544900 eV
energy without entropy = -288.58012073 energy(sigma->0) = -288.58367291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.2733777E-01 (-0.1749070E-01)
number of electron 355.0000200 magnetization
augmentation part 107.7102648 magnetization
Broyden mixing:
rms(total) = 0.87315E-01 rms(broyden)= 0.87074E-01
rms(prec ) = 0.10064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
2.2709 1.0934 0.9161 0.9161 0.6395 0.4288 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19247.77689089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.71566724
PAW double counting = 39521.27383236 -40004.55442734
entropy T*S EENTRO = -0.01049717
eigenvalues EBANDS = -3560.85740937
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.55811123 eV
energy without entropy = -288.54761407 energy(sigma->0) = -288.55461218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) : 0.1074540E-02 (-0.3861370E-02)
number of electron 355.0000200 magnetization
augmentation part 107.7257953 magnetization
Broyden mixing:
rms(total) = 0.61262E-01 rms(broyden)= 0.61135E-01
rms(prec ) = 0.74342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
2.2907 1.1524 1.1524 0.9217 0.9217 0.3512 0.4491 0.4491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19249.21533741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.67421227
PAW double counting = 39518.13564514 -40001.83797409
entropy T*S EENTRO = -0.00224903
eigenvalues EBANDS = -3558.96294750
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.55703669 eV
energy without entropy = -288.55478766 energy(sigma->0) = -288.55628702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.2503812E-03 (-0.2210137E-02)
number of electron 355.0000200 magnetization
augmentation part 107.7152167 magnetization
Broyden mixing:
rms(total) = 0.51786E-01 rms(broyden)= 0.51464E-01
rms(prec ) = 0.64993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
2.2819 1.4977 1.4977 0.8827 0.8827 0.6620 0.3971 0.3971 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19251.49207995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.70466176
PAW double counting = 39516.88163120 -40000.80285209
entropy T*S EENTRO = -0.00957429
eigenvalues EBANDS = -3556.49068764
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.55728707 eV
energy without entropy = -288.54771279 energy(sigma->0) = -288.55409565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3081835E-03 (-0.2008052E-02)
number of electron 355.0000200 magnetization
augmentation part 107.7243728 magnetization
Broyden mixing:
rms(total) = 0.27452E-01 rms(broyden)= 0.27134E-01
rms(prec ) = 0.36554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
2.1549 2.0533 1.2241 0.9800 0.9800 0.6760 0.5429 0.3912 0.3912 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19253.54238908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.71168550
PAW double counting = 39506.93148917 -39991.05518015
entropy T*S EENTRO = -0.00789514
eigenvalues EBANDS = -3554.24691949
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.55759526 eV
energy without entropy = -288.54970012 energy(sigma->0) = -288.55496355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.7092380E-03 (-0.6867990E-03)
number of electron 355.0000200 magnetization
augmentation part 107.7175413 magnetization
Broyden mixing:
rms(total) = 0.13711E-01 rms(broyden)= 0.13644E-01
rms(prec ) = 0.17208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9854
2.2447 2.2447 1.1491 1.1491 0.9162 0.9162 0.5680 0.5680 0.3844 0.3844
0.3146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19255.19156917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.76202863
PAW double counting = 39499.15399212 -39983.29606331
entropy T*S EENTRO = -0.00793212
eigenvalues EBANDS = -3552.62895610
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.55688602 eV
energy without entropy = -288.54895390 energy(sigma->0) = -288.55424198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1485728E-03 (-0.1802196E-03)
number of electron 355.0000200 magnetization
augmentation part 107.7115707 magnetization
Broyden mixing:
rms(total) = 0.11297E-01 rms(broyden)= 0.11261E-01
rms(prec ) = 0.13488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
2.1978 2.1978 1.4471 1.4471 0.8411 0.8411 0.8222 0.5720 0.5720 0.3870
0.3870 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19256.32818307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.79109108
PAW double counting = 39496.05601876 -39980.22218282
entropy T*S EENTRO = -0.00915823
eigenvalues EBANDS = -3551.49623424
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.55703459 eV
energy without entropy = -288.54787636 energy(sigma->0) = -288.55398185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.7035862E-04 (-0.9143198E-04)
number of electron 355.0000200 magnetization
augmentation part 107.7142240 magnetization
Broyden mixing:
rms(total) = 0.75309E-02 rms(broyden)= 0.74497E-02
rms(prec ) = 0.97349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
2.4371 2.1430 1.3533 1.3533 1.0740 1.0740 0.9946 0.6249 0.6249 0.4218
0.3950 0.3950 0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19256.90742594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.80238417
PAW double counting = 39493.14658042 -39977.30546629
entropy T*S EENTRO = -0.00761180
eigenvalues EBANDS = -3550.93717943
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.55710495 eV
energy without entropy = -288.54949315 energy(sigma->0) = -288.55456768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.5112775E-04 (-0.4425125E-04)
number of electron 355.0000200 magnetization
augmentation part 107.7157297 magnetization
Broyden mixing:
rms(total) = 0.25505E-02 rms(broyden)= 0.25281E-02
rms(prec ) = 0.32845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
2.7752 2.0728 2.0728 1.2062 1.2062 0.9435 0.9435 0.7462 0.6245 0.6245
0.3943 0.3943 0.4147 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19257.54673876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.80792310
PAW double counting = 39489.93548808 -39974.09929993
entropy T*S EENTRO = -0.00827883
eigenvalues EBANDS = -3550.29776141
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.55705382 eV
energy without entropy = -288.54877499 energy(sigma->0) = -288.55429421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.5265385E-05 (-0.1125145E-04)
number of electron 355.0000200 magnetization
augmentation part 107.7165846 magnetization
Broyden mixing:
rms(total) = 0.19116E-02 rms(broyden)= 0.19058E-02
rms(prec ) = 0.23807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
3.0688 2.3808 1.3960 1.3960 1.2947 1.0681 1.0681 0.7920 0.7920 0.6145
0.6145 0.3955 0.3955 0.4103 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 727.21381233
Ewald energy TEWEN = -14345.73868214
-Hartree energ DENC = -19257.97999441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1532.81535861
PAW double counting = 39487.33121335 -39971.47449799
entropy T*S EENTRO = -0.00800098
eigenvalues EBANDS = -3549.89274107
atomic energy EATOM = 35089.17648374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.55704856 eV
energy without entropy = -288.54904758 energy(sigma->0) = -288.55438156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------