vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 19:55:18
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 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
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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.523 0.346 0.530- 2 1.09 3 1.14
2 0.566 0.368 0.567- 1 1.09
3 0.552 0.309 0.477- 1 1.14
4 0.348 0.762 0.514- 25 1.13
5 0.311 0.702 0.598- 25 1.11
6 0.397 0.666 0.578- 25 1.13
7 0.214 0.836 0.381- 26 1.12
8 0.245 0.866 0.502- 26 1.13
9 0.304 0.836 0.413- 26 1.16
10 0.350 0.328 0.533- 27 1.09
11 0.361 0.335 0.397- 27 1.16
12 0.346 0.432 0.496- 27 1.14
13 0.285 0.199 0.412- 28 1.14
14 0.282 0.233 0.535- 28 1.14
15 0.200 0.220 0.470- 28 1.14
16 0.231 0.743 0.608- 29 1.12
17 0.186 0.650 0.574- 29 1.05
18 0.257 0.589 0.604- 24 1.19
19 0.172 0.464 0.564- 30 1.09
20 0.144 0.402 0.462- 30 1.06
21 0.193 0.351 0.560- 30 1.09
22 0.184 0.528 0.399- 31 1.58
23 0.294 0.511 0.413- 31 1.68
24 0.261 0.524 0.559- 18 1.19 35 1.28 31 2.16
25 0.350 0.694 0.546- 5 1.11 6 1.13 4 1.13 33 1.43
26 0.250 0.828 0.438- 7 1.12 8 1.13 9 1.16 34 1.43
27 0.350 0.361 0.469- 10 1.09 12 1.14 11 1.16
28 0.256 0.234 0.468- 14 1.14 13 1.14 15 1.14 36 1.53
29 0.216 0.673 0.626- 17 1.05 16 1.12
30 0.161 0.402 0.529- 20 1.06 19 1.09 21 1.09 31 1.99
31 0.227 0.451 0.443- 22 1.58 23 1.68 36 1.98 30 1.99 24 2.16
32 0.251 0.625 0.438- 33 1.62 34 1.74
33 0.325 0.636 0.479- 25 1.43 32 1.62
34 0.240 0.737 0.465- 26 1.43 32 1.74
35 0.292 0.456 0.588- 24 1.28
36 0.266 0.330 0.432- 28 1.53 31 1.98
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.522629430 0.346444300 0.529552410
0.566469380 0.367506040 0.566703870
0.552041430 0.308635210 0.476873550
0.347792080 0.762284720 0.513579700
0.311050260 0.701728350 0.598273360
0.396837820 0.666064980 0.578148140
0.213541870 0.835711050 0.381015710
0.245098610 0.866180570 0.501998200
0.304158860 0.835578660 0.412837640
0.350344750 0.328464340 0.532991190
0.360697620 0.334536580 0.397469930
0.345924900 0.432186450 0.496101520
0.285163400 0.199452520 0.412461290
0.281731900 0.233137960 0.535404810
0.200410470 0.219741210 0.470062840
0.231117110 0.742631020 0.608072550
0.186166930 0.649546170 0.573611380
0.257155490 0.588505880 0.603950770
0.172214050 0.463950030 0.563550550
0.144190670 0.402161380 0.461916350
0.192895400 0.350816260 0.559692750
0.183584900 0.527580550 0.399417990
0.294216550 0.511083930 0.413466620
0.260585440 0.523654490 0.558555420
0.350332200 0.694440630 0.546399340
0.249657080 0.827771630 0.437505940
0.350249010 0.361303480 0.468502350
0.256301010 0.234418260 0.467652500
0.215932410 0.672877630 0.626471340
0.161039780 0.401577120 0.528975590
0.226950200 0.450615490 0.442651010
0.250643090 0.625361520 0.437918900
0.325225460 0.636199000 0.478686440
0.240140290 0.737143870 0.464852140
0.292438250 0.456265110 0.588481800
0.265641270 0.329638160 0.432433850
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 81
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.52262943 0.34644430 0.52955241
0.56646938 0.36750604 0.56670387
0.55204143 0.30863521 0.47687355
0.34779208 0.76228472 0.51357970
0.31105026 0.70172835 0.59827336
0.39683782 0.66606498 0.57814814
0.21354187 0.83571105 0.38101571
0.24509861 0.86618057 0.50199820
0.30415886 0.83557866 0.41283764
0.35034475 0.32846434 0.53299119
0.36069762 0.33453658 0.39746993
0.34592490 0.43218645 0.49610152
0.28516340 0.19945252 0.41246129
0.28173190 0.23313796 0.53540481
0.20041047 0.21974121 0.47006284
0.23111711 0.74263102 0.60807255
0.18616693 0.64954617 0.57361138
0.25715549 0.58850588 0.60395077
0.17221405 0.46395003 0.56355055
0.14419067 0.40216138 0.46191635
0.19289540 0.35081626 0.55969275
0.18358490 0.52758055 0.39941799
0.29421655 0.51108393 0.41346662
0.26058544 0.52365449 0.55855542
0.35033220 0.69444063 0.54639934
0.24965708 0.82777163 0.43750594
0.35024901 0.36130348 0.46850235
0.25630101 0.23441826 0.46765250
0.21593241 0.67287763 0.62647134
0.16103978 0.40157712 0.52897559
0.22695020 0.45061549 0.44265101
0.25064309 0.62536152 0.43791890
0.32522546 0.63619900 0.47868644
0.24014029 0.73714387 0.46485214
0.29243825 0.45626511 0.58848180
0.26564127 0.32963816 0.43243385
position of ions in cartesian coordinates (Angst):
10.45258860 5.19666450 7.94328615
11.32938760 5.51259060 8.50055805
11.04082860 4.62952815 7.15310325
6.95584160 11.43427080 7.70369550
6.22100520 10.52592525 8.97410040
7.93675640 9.99097470 8.67222210
4.27083740 12.53566575 5.71523565
4.90197220 12.99270855 7.52997300
6.08317720 12.53367990 6.19256460
7.00689500 4.92696510 7.99486785
7.21395240 5.01804870 5.96204895
6.91849800 6.48279675 7.44152280
5.70326800 2.99178780 6.18691935
5.63463800 3.49706940 8.03107215
4.00820940 3.29611815 7.05094260
4.62234220 11.13946530 9.12108825
3.72333860 9.74319255 8.60417070
5.14310980 8.82758820 9.05926155
3.44428100 6.95925045 8.45325825
2.88381340 6.03242070 6.92874525
3.85790800 5.26224390 8.39539125
3.67169800 7.91370825 5.99126985
5.88433100 7.66625895 6.20199930
5.21170880 7.85481735 8.37833130
7.00664400 10.41660945 8.19599010
4.99314160 12.41657445 6.56258910
7.00498020 5.41955220 7.02753525
5.12602020 3.51627390 7.01478750
4.31864820 10.09316445 9.39707010
3.22079560 6.02365680 7.93463385
4.53900400 6.75923235 6.63976515
5.01286180 9.38042280 6.56878350
6.50450920 9.54298500 7.18029660
4.80280580 11.05715805 6.97278210
5.84876500 6.84397665 8.82722700
5.31282540 4.94457240 6.48650775
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 889744. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4073. kBytes
fftplans : 59758. kBytes
grid : 228003. kBytes
one-center: 221. kBytes
wavefun : 567689. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2537
Maximum index for augmentation-charges 1518 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.6436896E+03 (-0.2083658E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9074.80948596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.95631299
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00803304
eigenvalues EBANDS = -542.54596301
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.68961227 eV
energy without entropy = 643.69764530 energy(sigma->0) = 643.69228995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) :-0.5480228E+03 (-0.5002484E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9074.80948596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.95631299
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00328861
eigenvalues EBANDS = -1090.57355132
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.66676839 eV
energy without entropy = 95.67005700 energy(sigma->0) = 95.66786459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3843
total energy-change (2. order) :-0.2227241E+03 (-0.2179396E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9074.80948596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.95631299
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01546535
eigenvalues EBANDS = -1313.31643171
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.05735805 eV
energy without entropy = -127.07282339 energy(sigma->0) = -127.06251316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.1944787E+02 (-0.1922819E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9074.80948596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.95631299
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00715644
eigenvalues EBANDS = -1332.75599607
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.50523132 eV
energy without entropy = -146.51238775 energy(sigma->0) = -146.50761680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.3799547E+00 (-0.3786428E+00)
number of electron 87.0000028 magnetization 31.2569678
augmentation part 3.9157562 magnetization 28.3774557
Broyden mixing:
rms(total) = 0.38870E+01 rms(broyden)= 0.38847E+01
rms(prec ) = 0.40740E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9074.80948596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.95631299
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00714140
eigenvalues EBANDS = -1333.13593568
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.88518597 eV
energy without entropy = -146.89232737 energy(sigma->0) = -146.88756644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) : 0.8231344E+02 (-0.2955808E+02)
number of electron 87.0000008 magnetization 28.1178334
augmentation part 3.3963953 magnetization 24.5556843
Broyden mixing:
rms(total) = 0.23229E+01 rms(broyden)= 0.23203E+01
rms(prec ) = 0.25267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8140
0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9237.24588612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11485697
PAW double counting = 3833.72902014 -3812.83768842
entropy T*S EENTRO = -0.02645258
eigenvalues EBANDS = -1172.67201912
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.57174863 eV
energy without entropy = -64.54529605 energy(sigma->0) = -64.56293110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.3117882E+02 (-0.4874773E+01)
number of electron 87.0000022 magnetization 24.7568068
augmentation part 3.3803298 magnetization 21.5468794
Broyden mixing:
rms(total) = 0.15310E+01 rms(broyden)= 0.15284E+01
rms(prec ) = 0.16347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
1.0198 0.5909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9311.17087463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.96699299
PAW double counting = 4682.15032016 -4661.68042236
entropy T*S EENTRO = 0.00594989
eigenvalues EBANDS = -1106.38895637
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75056983 eV
energy without entropy = -95.75651972 energy(sigma->0) = -95.75255313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) :-0.1655105E+02 (-0.1178619E+01)
number of electron 87.0000018 magnetization 20.1529266
augmentation part 3.2654074 magnetization 17.0244104
Broyden mixing:
rms(total) = 0.94851E+00 rms(broyden)= 0.94825E+00
rms(prec ) = 0.98420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
1.0956 1.0956 0.5521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9351.60294121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.78671551
PAW double counting = 5326.02132249 -5305.60531534
entropy T*S EENTRO = -0.05310721
eigenvalues EBANDS = -1070.21471146
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.30161673 eV
energy without entropy = -112.24850951 energy(sigma->0) = -112.28391432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.2076704E+02 (-0.1719717E+01)
number of electron 87.0000015 magnetization 16.2626029
augmentation part 3.2138650 magnetization 13.3468296
Broyden mixing:
rms(total) = 0.72062E+00 rms(broyden)= 0.71908E+00
rms(prec ) = 0.76876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
1.5824 1.3028 0.6821 0.6821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9376.85744038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.20623290
PAW double counting = 5863.83943110 -5843.21388990
entropy T*S EENTRO = 0.01289359
eigenvalues EBANDS = -1052.42230833
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.06866054 eV
energy without entropy = -133.08155412 energy(sigma->0) = -133.07295840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.1490930E+02 (-0.7335945E+00)
number of electron 87.0000015 magnetization 14.0731266
augmentation part 3.2347135 magnetization 11.1560963
Broyden mixing:
rms(total) = 0.45077E+00 rms(broyden)= 0.45051E+00
rms(prec ) = 0.47543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
2.0160 1.3152 0.7597 0.7597 0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9397.05038944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.60803893
PAW double counting = 6099.45221913 -6078.75491453
entropy T*S EENTRO = 0.00588745
eigenvalues EBANDS = -1036.60522525
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.97796322 eV
energy without entropy = -147.98385067 energy(sigma->0) = -147.97992571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) :-0.7160181E+01 (-0.3018364E+00)
number of electron 87.0000015 magnetization 11.5168077
augmentation part 3.2241467 magnetization 8.6232951
Broyden mixing:
rms(total) = 0.32905E+00 rms(broyden)= 0.32898E+00
rms(prec ) = 0.34826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
1.8531 1.8531 0.8830 0.8830 0.6358 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9406.03482209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.72280879
PAW double counting = 6124.76848295 -6104.05225478
entropy T*S EENTRO = 0.00829504
eigenvalues EBANDS = -1029.91707462
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.13814422 eV
energy without entropy = -155.14643926 energy(sigma->0) = -155.14090924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.6639341E+01 (-0.2822746E+00)
number of electron 87.0000016 magnetization 7.8039848
augmentation part 3.2145459 magnetization 4.9671393
Broyden mixing:
rms(total) = 0.23157E+00 rms(broyden)= 0.23152E+00
rms(prec ) = 0.24523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
2.4084 2.4084 0.9100 0.9100 0.8470 0.6689 0.6689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9409.61456465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.57428188
PAW double counting = 6086.99971621 -6066.22519868
entropy T*S EENTRO = 0.01317706
eigenvalues EBANDS = -1027.89131787
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.77748557 eV
energy without entropy = -161.79066262 energy(sigma->0) = -161.78187792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.5988233E+01 (-0.3071636E+00)
number of electron 87.0000019 magnetization 7.6529461
augmentation part 3.2472675 magnetization 6.4361785
Broyden mixing:
rms(total) = 0.75529E+00 rms(broyden)= 0.75317E+00
rms(prec ) = 0.83570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
2.3652 2.3652 0.9329 0.9329 0.8892 0.6535 0.6535 0.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9412.91448636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.83358068
PAW double counting = 6046.64347881 -6025.77753251
entropy T*S EENTRO = -0.01636265
eigenvalues EBANDS = -1025.90081721
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.76571875 eV
energy without entropy = -167.74935610 energy(sigma->0) = -167.76026453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.7253569E+00 (-0.1564131E-01)
number of electron 87.0000018 magnetization 7.0093887
augmentation part 3.2434437 magnetization 5.7931359
Broyden mixing:
rms(total) = 0.68898E+00 rms(broyden)= 0.68890E+00
rms(prec ) = 0.76906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
2.3913 2.3913 0.9834 0.9834 0.8188 0.6540 0.6540 0.3493 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9412.56765406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.52121542
PAW double counting = 6052.38206336 -6031.51758687
entropy T*S EENTRO = -0.01514572
eigenvalues EBANDS = -1026.20967448
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.04036186 eV
energy without entropy = -167.02521614 energy(sigma->0) = -167.03531329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) :-0.3224149E+00 (-0.1988982E-01)
number of electron 87.0000017 magnetization 5.8375946
augmentation part 3.2275231 magnetization 3.8573412
Broyden mixing:
rms(total) = 0.28935E+00 rms(broyden)= 0.28838E+00
rms(prec ) = 0.32040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
3.2924 2.1250 1.0429 0.9842 0.9842 0.6752 0.6752 0.5640 0.5298 0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9410.11633569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.06603321
PAW double counting = 6056.28972722 -6035.39993711
entropy T*S EENTRO = -0.04360000
eigenvalues EBANDS = -1028.52508488
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.36277676 eV
energy without entropy = -167.31917676 energy(sigma->0) = -167.34824343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) :-0.1665757E+01 (-0.2932848E-01)
number of electron 87.0000016 magnetization 4.7532431
augmentation part 3.2188977 magnetization 2.4060819
Broyden mixing:
rms(total) = 0.12531E+00 rms(broyden)= 0.12425E+00
rms(prec ) = 0.13607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
3.8895 2.1946 1.0838 1.0838 0.9953 0.9953 0.6997 0.6591 0.5977 0.5358
0.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9408.95953391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.62400426
PAW double counting = 6045.15584357 -6024.25330559
entropy T*S EENTRO = -0.02925040
eigenvalues EBANDS = -1029.93271231
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.02853388 eV
energy without entropy = -168.99928349 energy(sigma->0) = -169.01878375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.1455289E+01 (-0.2349829E-01)
number of electron 87.0000015 magnetization 3.6675632
augmentation part 3.2085667 magnetization 1.0166593
Broyden mixing:
rms(total) = 0.87290E-01 rms(broyden)= 0.86168E-01
rms(prec ) = 0.91762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
4.8618 2.2593 1.3477 1.3477 0.9603 0.9603 0.5391 0.5391 0.7275 0.7275
0.6762 0.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9406.63159692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.23936974
PAW double counting = 6013.23332518 -5992.34004711
entropy T*S EENTRO = -0.00171418
eigenvalues EBANDS = -1032.34958041
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.48382321 eV
energy without entropy = -170.48210904 energy(sigma->0) = -170.48325182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.9580522E+00 (-0.1252074E-01)
number of electron 87.0000015 magnetization 3.2234790
augmentation part 3.2080255 magnetization 0.5555307
Broyden mixing:
rms(total) = 0.77702E-01 rms(broyden)= 0.77550E-01
rms(prec ) = 0.86819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
5.5463 2.1528 1.3578 1.3578 1.2427 1.0454 1.0454 0.5360 0.5360 0.7042
0.7042 0.6239 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9403.76083623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.19252193
PAW double counting = 5985.26861800 -5964.37093535
entropy T*S EENTRO = -0.00023739
eigenvalues EBANDS = -1035.13742688
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.44187543 eV
energy without entropy = -171.44163804 energy(sigma->0) = -171.44179630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) :-0.3179533E+00 (-0.1865813E-02)
number of electron 87.0000015 magnetization 2.9365019
augmentation part 3.2086309 magnetization 0.3083313
Broyden mixing:
rms(total) = 0.64959E-01 rms(broyden)= 0.64955E-01
rms(prec ) = 0.73270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
6.1034 2.1560 2.1560 1.2482 1.2482 1.0435 1.0435 0.5350 0.5350 0.7914
0.7306 0.7306 0.6127 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6464.93817868
-Hartree energ DENC = -9402.90092279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.84091913
PAW double counting = 5982.54471922 -5961.65065012
entropy T*S EENTRO = -0.00606171
eigenvalues EBANDS = -1035.95425298
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.75982876 eV
energy without entropy = -171.75376705 energy(sigma->0) = -171.75780819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------