vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.25 21:48:46
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 = 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 = 190
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.254 0.528 0.444- 20 1.97 8 2.02 11 2.02 12 2.09 7 2.16 2 3.19
2 0.272 0.546 0.617- 10 1.97 9 1.97 12 2.02 7 2.03 1 3.19
3 0.768 0.041 0.543- 12 2.02 7 2.02 8 2.10 11 2.10 9 2.20 10 2.20
4 0.206 0.997 0.061- 13 2.02 16 2.03 15 2.11 17 2.11 14 2.20 18 2.20
5 0.698 0.505 0.987- 18 1.97 14 1.97 13 2.02 16 2.04 6 3.20
6 0.732 0.470 0.160- 19 1.97 17 2.03 15 2.03 13 2.07 16 2.20 5 3.20
7 0.465 0.743 0.532- 3 2.02 2 2.03 1 2.16
8 0.984 0.854 0.456- 1 2.02 3 2.10
9 0.975 0.829 0.635- 2 1.97 3 2.20
10 0.558 0.251 0.635- 2 1.97 3 2.20
11 0.588 0.266 0.456- 1 2.02 3 2.10
12 0.072 0.340 0.536- 3 2.02 2 2.02 1 2.09
13 0.902 0.295 0.067- 5 2.02 4 2.02 6 2.07
14 0.416 0.206 0.969- 5 1.97 4 2.20
15 0.377 0.234 0.147- 6 2.03 4 2.11
16 0.508 0.697 0.073- 4 2.03 5 2.04 6 2.20
17 0.975 0.820 0.147- 6 2.03 4 2.11
18 0.998 0.784 0.969- 5 1.97 4 2.20
19 0.734 0.415 0.266- 22 1.01 6 1.97
20 0.229 0.515 0.337- 21 1.00 1 1.97
21 0.412 0.452 0.315- 20 1.00
22 0.919 0.462 0.290- 19 1.01
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.253772470 0.528251340 0.444008780
0.272454210 0.545515510 0.617256140
0.768281410 0.041286750 0.543089180
0.205539920 0.997010870 0.060689700
0.697840460 0.504642290 0.986512080
0.732353330 0.469837210 0.160165300
0.465285590 0.742761000 0.532400420
0.983597030 0.853647900 0.455963420
0.975412500 0.828898590 0.635145850
0.557916270 0.250593360 0.635227350
0.587513030 0.265511880 0.456075950
0.071550890 0.340246210 0.535757190
0.901602660 0.295320370 0.066505520
0.416209280 0.205533280 0.968733940
0.376842680 0.234336290 0.146910790
0.508271550 0.697107550 0.073015530
0.975272970 0.819669770 0.147400680
0.998484290 0.784118720 0.968601460
0.733755480 0.415236190 0.266188290
0.229498350 0.514605040 0.336846700
0.412488900 0.452082200 0.314769820
0.919486930 0.462163810 0.289711800
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 7 7 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030156006 0.000000000 0.000000000 0.142857143 0.000000000 0.000000000
0.000000000 0.030156006 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.018142801 0.000000000 0.000000000 0.333333333
Length of vectors
0.030156006 0.030156006 0.018142801
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 74 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.142857 0.000000 0.000000 2.000000
0.000000 0.142857 0.000000 2.000000
0.285714 0.000000 0.000000 2.000000
0.000000 0.285714 0.000000 2.000000
0.428571 0.000000 0.000000 2.000000
0.000000 0.428571 0.000000 2.000000
0.142857 0.142857 0.000000 2.000000
-0.142857 0.142857 0.000000 2.000000
0.285714 0.142857 0.000000 2.000000
-0.142857 0.285714 0.000000 2.000000
-0.285714 0.142857 0.000000 2.000000
0.142857 0.285714 0.000000 2.000000
0.428571 0.142857 0.000000 2.000000
-0.142857 0.428571 0.000000 2.000000
-0.428571 0.142857 0.000000 2.000000
0.142857 0.428571 0.000000 2.000000
0.285714 0.285714 0.000000 2.000000
-0.285714 0.285714 0.000000 2.000000
0.428571 0.285714 0.000000 2.000000
-0.285714 0.428571 0.000000 2.000000
-0.428571 0.285714 0.000000 2.000000
0.285714 0.428571 0.000000 2.000000
0.428571 0.428571 0.000000 2.000000
-0.428571 0.428571 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.142857 0.000000 0.333333 2.000000
0.000000 0.142857 0.333333 2.000000
-0.142857 0.000000 0.333333 2.000000
0.000000 -0.142857 0.333333 2.000000
0.285714 0.000000 0.333333 2.000000
0.000000 0.285714 0.333333 2.000000
-0.285714 0.000000 0.333333 2.000000
0.000000 -0.285714 0.333333 2.000000
0.428571 0.000000 0.333333 2.000000
0.000000 0.428571 0.333333 2.000000
-0.428571 0.000000 0.333333 2.000000
0.000000 -0.428571 0.333333 2.000000
0.142857 0.142857 0.333333 2.000000
-0.142857 0.142857 0.333333 2.000000
-0.142857 -0.142857 0.333333 2.000000
0.142857 -0.142857 0.333333 2.000000
0.285714 0.142857 0.333333 2.000000
-0.142857 0.285714 0.333333 2.000000
-0.285714 -0.142857 0.333333 2.000000
0.142857 -0.285714 0.333333 2.000000
-0.285714 0.142857 -0.333333 2.000000
0.142857 0.285714 -0.333333 2.000000
0.285714 -0.142857 -0.333333 2.000000
-0.142857 -0.285714 -0.333333 2.000000
0.428571 0.142857 0.333333 2.000000
-0.142857 0.428571 0.333333 2.000000
-0.428571 -0.142857 0.333333 2.000000
0.142857 -0.428571 0.333333 2.000000
-0.428571 0.142857 -0.333333 2.000000
0.142857 0.428571 -0.333333 2.000000
0.428571 -0.142857 -0.333333 2.000000
-0.142857 -0.428571 -0.333333 2.000000
0.285714 0.285714 0.333333 2.000000
-0.285714 0.285714 0.333333 2.000000
-0.285714 -0.285714 0.333333 2.000000
0.285714 -0.285714 0.333333 2.000000
0.428571 0.285714 0.333333 2.000000
-0.285714 0.428571 0.333333 2.000000
-0.428571 -0.285714 0.333333 2.000000
0.285714 -0.428571 0.333333 2.000000
-0.428571 0.285714 -0.333333 2.000000
0.285714 0.428571 -0.333333 2.000000
0.428571 -0.285714 -0.333333 2.000000
-0.285714 -0.428571 -0.333333 2.000000
0.428571 0.428571 0.333333 2.000000
-0.428571 0.428571 0.333333 2.000000
-0.428571 -0.428571 0.333333 2.000000
0.428571 -0.428571 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030156 0.000000 0.000000 2.000000
0.000000 0.030156 0.000000 2.000000
0.060312 0.000000 0.000000 2.000000
0.000000 0.060312 0.000000 2.000000
0.090468 0.000000 0.000000 2.000000
0.000000 0.090468 0.000000 2.000000
0.030156 0.030156 0.000000 2.000000
-0.030156 0.030156 0.000000 2.000000
0.060312 0.030156 0.000000 2.000000
-0.030156 0.060312 0.000000 2.000000
-0.060312 0.030156 0.000000 2.000000
0.030156 0.060312 0.000000 2.000000
0.090468 0.030156 0.000000 2.000000
-0.030156 0.090468 0.000000 2.000000
-0.090468 0.030156 0.000000 2.000000
0.030156 0.090468 0.000000 2.000000
0.060312 0.060312 0.000000 2.000000
-0.060312 0.060312 0.000000 2.000000
0.090468 0.060312 0.000000 2.000000
-0.060312 0.090468 0.000000 2.000000
-0.090468 0.060312 0.000000 2.000000
0.060312 0.090468 0.000000 2.000000
0.090468 0.090468 0.000000 2.000000
-0.090468 0.090468 0.000000 2.000000
0.000000 0.000000 0.018143 2.000000
0.030156 0.000000 0.018143 2.000000
0.000000 0.030156 0.018143 2.000000
-0.030156 0.000000 0.018143 2.000000
0.000000 -0.030156 0.018143 2.000000
0.060312 0.000000 0.018143 2.000000
0.000000 0.060312 0.018143 2.000000
-0.060312 0.000000 0.018143 2.000000
0.000000 -0.060312 0.018143 2.000000
0.090468 0.000000 0.018143 2.000000
0.000000 0.090468 0.018143 2.000000
-0.090468 0.000000 0.018143 2.000000
0.000000 -0.090468 0.018143 2.000000
0.030156 0.030156 0.018143 2.000000
-0.030156 0.030156 0.018143 2.000000
-0.030156 -0.030156 0.018143 2.000000
0.030156 -0.030156 0.018143 2.000000
0.060312 0.030156 0.018143 2.000000
-0.030156 0.060312 0.018143 2.000000
-0.060312 -0.030156 0.018143 2.000000
0.030156 -0.060312 0.018143 2.000000
-0.060312 0.030156 -0.018143 2.000000
0.030156 0.060312 -0.018143 2.000000
0.060312 -0.030156 -0.018143 2.000000
-0.030156 -0.060312 -0.018143 2.000000
0.090468 0.030156 0.018143 2.000000
-0.030156 0.090468 0.018143 2.000000
-0.090468 -0.030156 0.018143 2.000000
0.030156 -0.090468 0.018143 2.000000
-0.090468 0.030156 -0.018143 2.000000
0.030156 0.090468 -0.018143 2.000000
0.090468 -0.030156 -0.018143 2.000000
-0.030156 -0.090468 -0.018143 2.000000
0.060312 0.060312 0.018143 2.000000
-0.060312 0.060312 0.018143 2.000000
-0.060312 -0.060312 0.018143 2.000000
0.060312 -0.060312 0.018143 2.000000
0.090468 0.060312 0.018143 2.000000
-0.060312 0.090468 0.018143 2.000000
-0.090468 -0.060312 0.018143 2.000000
0.060312 -0.090468 0.018143 2.000000
-0.090468 0.060312 -0.018143 2.000000
0.060312 0.090468 -0.018143 2.000000
0.090468 -0.060312 -0.018143 2.000000
-0.060312 -0.090468 -0.018143 2.000000
0.090468 0.090468 0.018143 2.000000
-0.090468 0.090468 0.018143 2.000000
-0.090468 -0.090468 0.018143 2.000000
0.090468 -0.090468 0.018143 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 74 k-points in BZ NKDIM = 74 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 190; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.513E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.007
0.03015601 0.00000000 0.00000000 0.014
0.00000000 0.03015601 0.00000000 0.014
0.06031201 0.00000000 0.00000000 0.014
0.00000000 0.06031201 0.00000000 0.014
0.09046802 0.00000000 0.00000000 0.014
0.00000000 0.09046802 0.00000000 0.014
0.03015601 0.03015601 0.00000000 0.014
-0.03015601 0.03015601 0.00000000 0.014
0.06031201 0.03015601 0.00000000 0.014
-0.03015601 0.06031201 0.00000000 0.014
-0.06031201 0.03015601 0.00000000 0.014
0.03015601 0.06031201 0.00000000 0.014
0.09046802 0.03015601 0.00000000 0.014
-0.03015601 0.09046802 0.00000000 0.014
-0.09046802 0.03015601 0.00000000 0.014
0.03015601 0.09046802 0.00000000 0.014
0.06031201 0.06031201 0.00000000 0.014
-0.06031201 0.06031201 0.00000000 0.014
0.09046802 0.06031201 0.00000000 0.014
-0.06031201 0.09046802 0.00000000 0.014
-0.09046802 0.06031201 0.00000000 0.014
0.06031201 0.09046802 0.00000000 0.014
0.09046802 0.09046802 0.00000000 0.014
-0.09046802 0.09046802 0.00000000 0.014
0.00000000 0.00000000 0.01814280 0.014
0.03015601 0.00000000 0.01814280 0.014
0.00000000 0.03015601 0.01814280 0.014
-0.03015601 0.00000000 0.01814280 0.014
0.00000000 -0.03015601 0.01814280 0.014
0.06031201 0.00000000 0.01814280 0.014
0.00000000 0.06031201 0.01814280 0.014
-0.06031201 0.00000000 0.01814280 0.014
0.00000000 -0.06031201 0.01814280 0.014
0.09046802 0.00000000 0.01814280 0.014
0.00000000 0.09046802 0.01814280 0.014
-0.09046802 0.00000000 0.01814280 0.014
0.00000000 -0.09046802 0.01814280 0.014
0.03015601 0.03015601 0.01814280 0.014
-0.03015601 0.03015601 0.01814280 0.014
-0.03015601 -0.03015601 0.01814280 0.014
0.03015601 -0.03015601 0.01814280 0.014
0.06031201 0.03015601 0.01814280 0.014
-0.03015601 0.06031201 0.01814280 0.014
-0.06031201 -0.03015601 0.01814280 0.014
0.03015601 -0.06031201 0.01814280 0.014
-0.06031201 0.03015601 -0.01814280 0.014
0.03015601 0.06031201 -0.01814280 0.014
0.06031201 -0.03015601 -0.01814280 0.014
-0.03015601 -0.06031201 -0.01814280 0.014
0.09046802 0.03015601 0.01814280 0.014
-0.03015601 0.09046802 0.01814280 0.014
-0.09046802 -0.03015601 0.01814280 0.014
0.03015601 -0.09046802 0.01814280 0.014
-0.09046802 0.03015601 -0.01814280 0.014
0.03015601 0.09046802 -0.01814280 0.014
0.09046802 -0.03015601 -0.01814280 0.014
-0.03015601 -0.09046802 -0.01814280 0.014
0.06031201 0.06031201 0.01814280 0.014
-0.06031201 0.06031201 0.01814280 0.014
-0.06031201 -0.06031201 0.01814280 0.014
0.06031201 -0.06031201 0.01814280 0.014
0.09046802 0.06031201 0.01814280 0.014
-0.06031201 0.09046802 0.01814280 0.014
-0.09046802 -0.06031201 0.01814280 0.014
0.06031201 -0.09046802 0.01814280 0.014
-0.09046802 0.06031201 -0.01814280 0.014
0.06031201 0.09046802 -0.01814280 0.014
0.09046802 -0.06031201 -0.01814280 0.014
-0.06031201 -0.09046802 -0.01814280 0.014
0.09046802 0.09046802 0.01814280 0.014
-0.09046802 0.09046802 0.01814280 0.014
-0.09046802 -0.09046802 0.01814280 0.014
0.09046802 -0.09046802 0.01814280 0.014
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.007
0.14285714 0.00000000 0.00000000 0.014
0.00000000 0.14285714 0.00000000 0.014
0.28571429 0.00000000 0.00000000 0.014
0.00000000 0.28571429 0.00000000 0.014
0.42857143 0.00000000 0.00000000 0.014
0.00000000 0.42857143 0.00000000 0.014
0.14285714 0.14285714 0.00000000 0.014
-0.14285714 0.14285714 0.00000000 0.014
0.28571429 0.14285714 0.00000000 0.014
-0.14285714 0.28571429 0.00000000 0.014
-0.28571429 0.14285714 0.00000000 0.014
0.14285714 0.28571429 0.00000000 0.014
0.42857143 0.14285714 0.00000000 0.014
-0.14285714 0.42857143 0.00000000 0.014
-0.42857143 0.14285714 0.00000000 0.014
0.14285714 0.42857143 0.00000000 0.014
0.28571429 0.28571429 0.00000000 0.014
-0.28571429 0.28571429 0.00000000 0.014
0.42857143 0.28571429 0.00000000 0.014
-0.28571429 0.42857143 0.00000000 0.014
-0.42857143 0.28571429 0.00000000 0.014
0.28571429 0.42857143 0.00000000 0.014
0.42857143 0.42857143 0.00000000 0.014
-0.42857143 0.42857143 0.00000000 0.014
0.00000000 0.00000000 0.33333333 0.014
0.14285714 0.00000000 0.33333333 0.014
0.00000000 0.14285714 0.33333333 0.014
-0.14285714 0.00000000 0.33333333 0.014
0.00000000 -0.14285714 0.33333333 0.014
0.28571429 0.00000000 0.33333333 0.014
0.00000000 0.28571429 0.33333333 0.014
-0.28571429 0.00000000 0.33333333 0.014
0.00000000 -0.28571429 0.33333333 0.014
0.42857143 0.00000000 0.33333333 0.014
0.00000000 0.42857143 0.33333333 0.014
-0.42857143 0.00000000 0.33333333 0.014
0.00000000 -0.42857143 0.33333333 0.014
0.14285714 0.14285714 0.33333333 0.014
-0.14285714 0.14285714 0.33333333 0.014
-0.14285714 -0.14285714 0.33333333 0.014
0.14285714 -0.14285714 0.33333333 0.014
0.28571429 0.14285714 0.33333333 0.014
-0.14285714 0.28571429 0.33333333 0.014
-0.28571429 -0.14285714 0.33333333 0.014
0.14285714 -0.28571429 0.33333333 0.014
-0.28571429 0.14285714 -0.33333333 0.014
0.14285714 0.28571429 -0.33333333 0.014
0.28571429 -0.14285714 -0.33333333 0.014
-0.14285714 -0.28571429 -0.33333333 0.014
0.42857143 0.14285714 0.33333333 0.014
-0.14285714 0.42857143 0.33333333 0.014
-0.42857143 -0.14285714 0.33333333 0.014
0.14285714 -0.42857143 0.33333333 0.014
-0.42857143 0.14285714 -0.33333333 0.014
0.14285714 0.42857143 -0.33333333 0.014
0.42857143 -0.14285714 -0.33333333 0.014
-0.14285714 -0.42857143 -0.33333333 0.014
0.28571429 0.28571429 0.33333333 0.014
-0.28571429 0.28571429 0.33333333 0.014
-0.28571429 -0.28571429 0.33333333 0.014
0.28571429 -0.28571429 0.33333333 0.014
0.42857143 0.28571429 0.33333333 0.014
-0.28571429 0.42857143 0.33333333 0.014
-0.42857143 -0.28571429 0.33333333 0.014
0.28571429 -0.42857143 0.33333333 0.014
-0.42857143 0.28571429 -0.33333333 0.014
0.28571429 0.42857143 -0.33333333 0.014
0.42857143 -0.28571429 -0.33333333 0.014
-0.28571429 -0.42857143 -0.33333333 0.014
0.42857143 0.42857143 0.33333333 0.014
-0.42857143 0.42857143 0.33333333 0.014
-0.42857143 -0.42857143 0.33333333 0.014
0.42857143 -0.42857143 0.33333333 0.014
position of ions in fractional coordinates (direct lattice)
0.25377247 0.52825134 0.44400878
0.27245421 0.54551551 0.61725614
0.76828141 0.04128675 0.54308918
0.20553992 0.99701087 0.06068970
0.69784046 0.50464229 0.98651208
0.73235333 0.46983721 0.16016530
0.46528559 0.74276100 0.53240042
0.98359703 0.85364790 0.45596342
0.97541250 0.82889859 0.63514585
0.55791627 0.25059336 0.63522735
0.58751303 0.26551188 0.45607595
0.07155089 0.34024621 0.53575719
0.90160266 0.29532037 0.06650552
0.41620928 0.20553328 0.96873394
0.37684268 0.23433629 0.14691079
0.50827155 0.69710755 0.07301553
0.97527297 0.81966977 0.14740068
0.99848429 0.78411872 0.96860146
0.73375548 0.41523619 0.26618829
0.22949835 0.51460504 0.33684670
0.41248890 0.45208220 0.31476982
0.91948693 0.46216381 0.28971180
position of ions in cartesian coordinates (Angst):
1.20218871 2.50246923 8.15766675
1.29068916 2.58425426 11.34069892
3.63955648 0.19558648 9.97804716
0.97369810 4.72310968 1.11503729
3.30585868 2.39062678 18.12494968
3.46935546 2.22574572 2.94267862
2.20418347 3.51865940 9.78166514
4.65956470 4.04396059 8.37730648
4.62079237 3.92671642 11.66938227
2.64300001 1.18712841 11.67087965
2.78320785 1.25780146 8.37937397
0.33895588 1.61183816 9.84333827
4.27113523 1.39901233 1.22188996
1.97169574 0.97366664 17.79831618
1.78520552 1.11011428 2.69915669
2.40781957 3.30238668 1.34149681
4.62013138 3.88299701 2.70815732
4.73008967 3.71458209 17.79588216
3.47599782 1.96708595 4.89061357
1.08719565 2.43782302 6.18880358
1.95407129 2.14163544 5.78319036
4.35585785 2.18939475 5.32280537
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.1429 0.0000 0.0000 plane waves: 7479
k-point 3 : 0.0000 0.1429 0.0000 plane waves: 7479
k-point 4 : 0.2857 0.0000 0.0000 plane waves: 7474
k-point 5 : 0.0000 0.2857 0.0000 plane waves: 7474
k-point 6 : 0.4286 0.0000 0.0000 plane waves: 7500
k-point 7 : 0.0000 0.4286 0.0000 plane waves: 7500
k-point 8 : 0.1429 0.1429 0.0000 plane waves: 7489
k-point 9 : -0.1429 0.1429 0.0000 plane waves: 7489
k-point 10 : 0.2857 0.1429 0.0000 plane waves: 7474
k-point 11 : -0.1429 0.2857 0.0000 plane waves: 7474
k-point 12 : -0.2857 0.1429 0.0000 plane waves: 7474
k-point 13 : 0.1429 0.2857 0.0000 plane waves: 7474
k-point 14 : 0.4286 0.1429 0.0000 plane waves: 7513
k-point 15 : -0.1429 0.4286 0.0000 plane waves: 7513
k-point 16 : -0.4286 0.1429 0.0000 plane waves: 7513
k-point 17 : 0.1429 0.4286 0.0000 plane waves: 7513
k-point 18 : 0.2857 0.2857 0.0000 plane waves: 7471
k-point 19 : -0.2857 0.2857 0.0000 plane waves: 7471
k-point 20 : 0.4286 0.2857 0.0000 plane waves: 7479
k-point 21 : -0.2857 0.4286 0.0000 plane waves: 7479
k-point 22 : -0.4286 0.2857 0.0000 plane waves: 7479
k-point 23 : 0.2857 0.4286 0.0000 plane waves: 7479
k-point 24 : 0.4286 0.4286 0.0000 plane waves: 7465
k-point 25 : -0.4286 0.4286 0.0000 plane waves: 7465
k-point 26 : 0.0000 0.0000 0.3333 plane waves: 7516
k-point 27 : 0.1429 0.0000 0.3333 plane waves: 7487
k-point 28 : 0.0000 0.1429 0.3333 plane waves: 7487
k-point 29 : -0.1429 0.0000 0.3333 plane waves: 7487
k-point 30 : 0.0000-0.1429 0.3333 plane waves: 7487
k-point 31 : 0.2857 0.0000 0.3333 plane waves: 7494
k-point 32 : 0.0000 0.2857 0.3333 plane waves: 7494
k-point 33 : -0.2857 0.0000 0.3333 plane waves: 7494
k-point 34 : 0.0000-0.2857 0.3333 plane waves: 7494
k-point 35 : 0.4286 0.0000 0.3333 plane waves: 7518
k-point 36 : 0.0000 0.4286 0.3333 plane waves: 7518
k-point 37 : -0.4286 0.0000 0.3333 plane waves: 7518
k-point 38 : 0.0000-0.4286 0.3333 plane waves: 7518
k-point 39 : 0.1429 0.1429 0.3333 plane waves: 7493
k-point 40 : -0.1429 0.1429 0.3333 plane waves: 7493
k-point 41 : -0.1429-0.1429 0.3333 plane waves: 7493
k-point 42 : 0.1429-0.1429 0.3333 plane waves: 7493
k-point 43 : 0.2857 0.1429 0.3333 plane waves: 7493
k-point 44 : -0.1429 0.2857 0.3333 plane waves: 7493
k-point 45 : -0.2857-0.1429 0.3333 plane waves: 7493
k-point 46 : 0.1429-0.2857 0.3333 plane waves: 7493
k-point 47 : -0.2857 0.1429-0.3333 plane waves: 7493
k-point 48 : 0.1429 0.2857-0.3333 plane waves: 7493
k-point 49 : 0.2857-0.1429-0.3333 plane waves: 7493
k-point 50 : -0.1429-0.2857-0.3333 plane waves: 7493
k-point 51 : 0.4286 0.1429 0.3333 plane waves: 7492
k-point 52 : -0.1429 0.4286 0.3333 plane waves: 7492
k-point 53 : -0.4286-0.1429 0.3333 plane waves: 7492
k-point 54 : 0.1429-0.4286 0.3333 plane waves: 7492
k-point 55 : -0.4286 0.1429-0.3333 plane waves: 7492
k-point 56 : 0.1429 0.4286-0.3333 plane waves: 7492
k-point 57 : 0.4286-0.1429-0.3333 plane waves: 7492
k-point 58 : -0.1429-0.4286-0.3333 plane waves: 7492
k-point 59 : 0.2857 0.2857 0.3333 plane waves: 7475
k-point 60 : -0.2857 0.2857 0.3333 plane waves: 7475
k-point 61 : -0.2857-0.2857 0.3333 plane waves: 7475
k-point 62 : 0.2857-0.2857 0.3333 plane waves: 7475
k-point 63 : 0.4286 0.2857 0.3333 plane waves: 7475
k-point 64 : -0.2857 0.4286 0.3333 plane waves: 7475
k-point 65 : -0.4286-0.2857 0.3333 plane waves: 7475
k-point 66 : 0.2857-0.4286 0.3333 plane waves: 7475
k-point 67 : -0.4286 0.2857-0.3333 plane waves: 7475
k-point 68 : 0.2857 0.4286-0.3333 plane waves: 7475
k-point 69 : 0.4286-0.2857-0.3333 plane waves: 7475
k-point 70 : -0.2857-0.4286-0.3333 plane waves: 7475
k-point 71 : 0.4286 0.4286 0.3333 plane waves: 7476
k-point 72 : -0.4286 0.4286 0.3333 plane waves: 7476
k-point 73 : -0.4286-0.4286 0.3333 plane waves: 7476
k-point 74 : 0.4286-0.4286 0.3333 plane waves: 7476
maximum and minimum number of plane-waves per node : 7518 7465
maximum number of plane-waves: 7518
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 30
IXMIN= -8 IYMIN= -8 IZMIN= -30
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 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 524112. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 342. kBytes
wavefun : 467855. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 2730 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 15610
total energy-change (2. order) : 0.2555862E+04 (-0.6566540E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13236.61289360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.90557015
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00426840
eigenvalues EBANDS = 662.84001764
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2555.86209605 eV
energy without entropy = 2555.86636446 energy(sigma->0) = 2555.86351886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 17160
total energy-change (2. order) :-0.2172365E+04 (-0.2095292E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13236.61289360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.90557015
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00192727
eigenvalues EBANDS = -1509.53133051
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 383.49694357 eV
energy without entropy = 383.49501631 energy(sigma->0) = 383.49630115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 16906
total energy-change (2. order) :-0.4813325E+03 (-0.4700387E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13236.61289360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.90557015
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00151476
eigenvalues EBANDS = -1990.86042371
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.83559166 eV
energy without entropy = -97.83407689 energy(sigma->0) = -97.83508673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 17680
total energy-change (2. order) :-0.4307657E+02 (-0.4218666E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13236.61289360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.90557015
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00175685
eigenvalues EBANDS = -2033.93674806
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.91215810 eV
energy without entropy = -140.91040125 energy(sigma->0) = -140.91157248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 17752
total energy-change (2. order) :-0.1657660E+01 (-0.1647550E+01)
number of electron 170.0000056 magnetization
augmentation part 56.8281773 magnetization
Broyden mixing:
rms(total) = 0.27236E+01 rms(broyden)= 0.27210E+01
rms(prec ) = 0.30356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13236.61289360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.90557015
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00194954
eigenvalues EBANDS = -2035.59421510
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.56981782 eV
energy without entropy = -142.56786828 energy(sigma->0) = -142.56916797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 24128
total energy-change (2. order) : 0.1986041E+02 (-0.9297027E+01)
number of electron 170.0000014 magnetization
augmentation part 54.0981885 magnetization
Broyden mixing:
rms(total) = 0.12960E+01 rms(broyden)= 0.12921E+01
rms(prec ) = 0.15140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13409.57299843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.50247696
PAW double counting = 16434.74374437 -16667.68537295
entropy T*S EENTRO = -0.01691163
eigenvalues EBANDS = -1871.99941967
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.70941127 eV
energy without entropy = -122.69249964 energy(sigma->0) = -122.70377406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 23216
total energy-change (2. order) :-0.2461786E+01 (-0.3738923E+01)
number of electron 170.0000049 magnetization
augmentation part 54.0498950 magnetization
Broyden mixing:
rms(total) = 0.12863E+01 rms(broyden)= 0.12827E+01
rms(prec ) = 0.15781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
0.9013 0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13408.49448398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.33909181
PAW double counting = 17723.35199428 -17959.17662306
entropy T*S EENTRO = -0.00311771
eigenvalues EBANDS = -1872.50712851
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.17119710 eV
energy without entropy = -125.16807939 energy(sigma->0) = -125.17015786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 22312
total energy-change (2. order) : 0.3243403E+01 (-0.1051219E+01)
number of electron 170.0000025 magnetization
augmentation part 54.1451015 magnetization
Broyden mixing:
rms(total) = 0.87631E+00 rms(broyden)= 0.87300E+00
rms(prec ) = 0.10620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
0.7200 0.7200 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13404.27976170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.06586503
PAW double counting = 18258.23639439 -18496.18102577
entropy T*S EENTRO = 0.00759931
eigenvalues EBANDS = -1871.09593552
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.92779419 eV
energy without entropy = -121.93539350 energy(sigma->0) = -121.93032729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 21496
total energy-change (2. order) : 0.1954841E+00 (-0.1210115E+01)
number of electron 170.0000033 magnetization
augmentation part 54.1459061 magnetization
Broyden mixing:
rms(total) = 0.61737E+00 rms(broyden)= 0.61463E+00
rms(prec ) = 0.69908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7384
1.1779 1.1779 0.2989 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13410.85446633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.96677973
PAW double counting = 18489.49428265 -18728.37521463
entropy T*S EENTRO = -0.01506032
eigenvalues EBANDS = -1863.26770127
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.73231010 eV
energy without entropy = -121.71724978 energy(sigma->0) = -121.72728999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 19352
total energy-change (2. order) :-0.6667403E+00 (-0.9724360E+00)
number of electron 170.0000016 magnetization
augmentation part 54.1734167 magnetization
Broyden mixing:
rms(total) = 0.10948E+01 rms(broyden)= 0.10920E+01
rms(prec ) = 0.13325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7641
1.9126 1.0644 0.2890 0.2890 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13410.03630139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.78401154
PAW double counting = 19162.90823413 -19404.60055467
entropy T*S EENTRO = -0.03748753
eigenvalues EBANDS = -1861.73602254
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.39905037 eV
energy without entropy = -122.36156285 energy(sigma->0) = -122.38655453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 21280
total energy-change (2. order) : 0.4012251E+00 (-0.1402570E+01)
number of electron 170.0000037 magnetization
augmentation part 54.1807867 magnetization
Broyden mixing:
rms(total) = 0.74334E+00 rms(broyden)= 0.73736E+00
rms(prec ) = 0.10138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7584
2.1337 0.9570 0.6713 0.2911 0.2911 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13412.58177577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.77329352
PAW double counting = 19693.11674429 -19937.03723715
entropy T*S EENTRO = 0.01153647
eigenvalues EBANDS = -1856.59945670
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.99782527 eV
energy without entropy = -122.00936174 energy(sigma->0) = -122.00167076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 23440
total energy-change (2. order) : 0.1520182E+00 (-0.8754283E+00)
number of electron 170.0000020 magnetization
augmentation part 54.1536278 magnetization
Broyden mixing:
rms(total) = 0.70053E+00 rms(broyden)= 0.69559E+00
rms(prec ) = 0.97789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7426
2.2697 0.9843 0.6061 0.6061 0.2636 0.2636 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3124.52142702
-Hartree energ DENC = -13417.52561146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.97140073
PAW double counting = 19830.31731375 -20074.50273442
entropy T*S EENTRO = 0.00065589
eigenvalues EBANDS = -1851.42590162
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.84580705 eV
energy without entropy = -121.84646295 energy(sigma->0) = -121.84602568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------