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 2024.09.11 23:51:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.99
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
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
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Cl 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= 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 = 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
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 = 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.012 0.461 0.070- 3 2.32 18 2.38 12 2.38 22 2.42
2 0.010 0.539 0.441- 43 1.67 4 2.32 11 2.34 23 2.36
3 0.249 0.464 0.202- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.255 0.544 0.315- 44 1.66 2 2.32 21 2.33 3 2.37
5 0.999 0.236 0.434- 6 2.29 25 2.29 16 2.33
6 0.249 0.236 0.319- 5 2.29 24 2.29 8 2.33
7 0.999 0.309 0.065- 8 2.34 27 2.34 18 2.37
8 0.249 0.309 0.189- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.999 0.386 0.439- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.249 0.386 0.315- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.010 0.462 0.561- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.005 0.540 0.950- 45 1.65 14 2.30 33 2.36 1 2.38
13 0.254 0.467 0.694- 11 2.37 30 2.38 14 2.45 19 2.45
14 0.242 0.547 0.820- 41 1.72 12 2.30 31 2.34 13 2.45
15 0.249 0.236 0.819- 34 2.29 17 2.33
16 0.999 0.309 0.565- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.249 0.309 0.689- 15 2.33 16 2.34 19 2.37
18 0.999 0.386 0.939- 19 2.34 38 2.34 7 2.37 1 2.38
19 0.249 0.386 0.815- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.485 0.463 0.067- 3 2.32 37 2.41 22 2.43 31 2.44
21 0.508 0.544 0.433- 42 1.70 4 2.33 23 2.34 30 2.39
22 0.748 0.461 0.192- 23 2.34 29 2.34 1 2.42 20 2.43
23 0.761 0.537 0.314- 46 1.73 21 2.34 22 2.34 2 2.36
24 0.499 0.236 0.434- 6 2.29 25 2.29
25 0.749 0.236 0.319- 5 2.29 24 2.29 27 2.33
26 0.499 0.309 0.065- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.749 0.309 0.189- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.499 0.386 0.439- 10 2.34 29 2.34 30 2.39
29 0.749 0.386 0.315- 9 2.34 28 2.34 22 2.34 27 2.37
30 0.495 0.465 0.556- 32 2.32 13 2.38 28 2.39 21 2.39
31 0.488 0.545 0.947- 47 1.68 14 2.34 33 2.38 20 2.44
32 0.750 0.461 0.671- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.747 0.524 0.837- 48 1.74 12 2.36 31 2.38 32 2.40
34 0.499 0.236 0.934- 15 2.29 35 2.29 26 2.33
35 0.749 0.236 0.819- 34 2.29 36 2.33
36 0.749 0.309 0.689- 35 2.33 16 2.34 38 2.37
37 0.499 0.386 0.939- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.749 0.386 0.815- 48 2.19 37 2.34 18 2.34 36 2.37 32 2.46
39 0.192 0.672 0.780- 41 1.66 49 1.83 65 2.05 63 2.05
40 0.609 0.660 0.527- 42 1.61 66 1.99 50 2.04 64 2.05
41 0.207 0.608 0.753- 39 1.66 14 1.72
42 0.513 0.605 0.496- 40 1.61 21 1.70
43 0.994 0.589 0.539- 57 0.98 2 1.67
44 0.242 0.601 0.239- 58 0.99 4 1.66
45 0.014 0.593 0.036- 59 0.99 12 1.65
46 0.757 0.590 0.211- 60 0.99 23 1.73
47 0.485 0.596 0.045- 61 1.00 31 1.68
48 0.730 0.462 0.908- 62 1.00 33 1.74 38 2.19
49 0.143 0.707 0.635- 51 1.07 52 1.08 54 1.09 39 1.83
50 0.514 0.735 0.529- 55 1.05 56 1.06 53 1.09 40 2.04
51 0.200 0.707 0.545- 49 1.07
52 0.004 0.705 0.621- 49 1.08
53 0.610 0.767 0.521- 50 1.09
54 0.181 0.748 0.641- 49 1.09
55 0.438 0.738 0.447- 50 1.05
56 0.449 0.740 0.615- 50 1.06
57 0.078 0.592 0.607- 43 0.98
58 0.306 0.604 0.160- 44 0.99
59 0.929 0.595 0.104- 45 0.99
60 0.764 0.624 0.255- 46 0.99
61 0.586 0.597 0.102- 47 1.00
62 0.761 0.462 0.997- 48 1.00
63 0.415 0.699 0.863- 39 2.05
64 0.784 0.677 0.389- 40 2.05
65 0.002 0.696 0.901- 39 2.05
66 0.728 0.650 0.688- 40 1.99
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.011611700 0.460883450 0.069799670
0.010417910 0.538748070 0.440981840
0.249205430 0.464190840 0.201610630
0.255047420 0.544365310 0.314850750
0.998775500 0.236192580 0.434275870
0.248775500 0.236192580 0.319290470
0.998775500 0.309109940 0.064893010
0.248775500 0.309109940 0.188673330
0.998775500 0.385614070 0.438505460
0.248775500 0.385614070 0.315060880
0.010183590 0.461729270 0.560599010
0.005480740 0.539598100 0.949737790
0.254403670 0.467203520 0.694258360
0.241869970 0.547460130 0.819585840
0.248775500 0.236192580 0.819290470
0.998775500 0.309109940 0.564893010
0.248775500 0.309109940 0.688673330
0.998775500 0.385614070 0.938505460
0.248775500 0.385614070 0.815060880
0.484643250 0.463198250 0.066661280
0.508200970 0.543708890 0.433491690
0.747573170 0.461387650 0.191555410
0.760740830 0.537386960 0.313776260
0.498775500 0.236192580 0.434275870
0.748775500 0.236192580 0.319290470
0.498775500 0.309109940 0.064893010
0.748775500 0.309109940 0.188673330
0.498775500 0.385614070 0.438505460
0.748775500 0.385614070 0.315060880
0.495478480 0.465402340 0.556167150
0.488073240 0.544978550 0.947144270
0.750259580 0.460609940 0.670845120
0.747095080 0.523576750 0.836718440
0.498775500 0.236192580 0.934275870
0.748775500 0.236192580 0.819290470
0.748775500 0.309109940 0.688673330
0.498775500 0.385614070 0.938505460
0.748775500 0.385614070 0.815060880
0.191946380 0.672440450 0.780138030
0.609003930 0.660268890 0.526762160
0.206633910 0.608102160 0.752883870
0.512923810 0.605169570 0.496092900
0.994435450 0.589155910 0.538998950
0.241713470 0.600937100 0.238620690
0.013617530 0.593186860 0.035511360
0.756615820 0.589558470 0.210637430
0.484897750 0.596387500 0.044637270
0.730225860 0.462069470 0.907607300
0.143395840 0.706738290 0.635075640
0.513704410 0.735433620 0.528723000
0.200170640 0.706513550 0.545362620
0.004027300 0.704650660 0.621133320
0.610472300 0.766990690 0.521002640
0.181039580 0.748205690 0.640610680
0.438499090 0.737788730 0.447429550
0.448974100 0.740414690 0.614768500
0.077803480 0.592445500 0.607466080
0.305721460 0.604012350 0.159872170
0.929306700 0.595363940 0.104259510
0.764014280 0.623580070 0.255319370
0.585818060 0.596832180 0.102493980
0.760982020 0.462326460 0.997410730
0.415359630 0.699346090 0.862746320
0.783701810 0.677385970 0.389260910
0.001697740 0.696168170 0.900700240
0.728485380 0.649767790 0.687937020
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 162
number of dos NEDOS = 301 number of ions NIONS = 66
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 8 2 12 4
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = 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= -0.134E-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 = 28.09 16.00 12.01 1.00 35.45
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 256.0000 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 = 0.15E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 31.87 215.05
Fermi-wavevector in a.u.,A,eV,Ry = 0.811316 1.533165 8.955817 0.658234
Thomas-Fermi vector in A = 1.920653
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 34
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.01161170 0.46088345 0.06979967
0.01041791 0.53874807 0.44098184
0.24920543 0.46419084 0.20161063
0.25504742 0.54436531 0.31485075
0.99877550 0.23619258 0.43427587
0.24877550 0.23619258 0.31929047
0.99877550 0.30910994 0.06489301
0.24877550 0.30910994 0.18867333
0.99877550 0.38561407 0.43850546
0.24877550 0.38561407 0.31506088
0.01018359 0.46172927 0.56059901
0.00548074 0.53959810 0.94973779
0.25440367 0.46720352 0.69425836
0.24186997 0.54746013 0.81958584
0.24877550 0.23619258 0.81929047
0.99877550 0.30910994 0.56489301
0.24877550 0.30910994 0.68867333
0.99877550 0.38561407 0.93850546
0.24877550 0.38561407 0.81506088
0.48464325 0.46319825 0.06666128
0.50820097 0.54370889 0.43349169
0.74757317 0.46138765 0.19155541
0.76074083 0.53738696 0.31377626
0.49877550 0.23619258 0.43427587
0.74877550 0.23619258 0.31929047
0.49877550 0.30910994 0.06489301
0.74877550 0.30910994 0.18867333
0.49877550 0.38561407 0.43850546
0.74877550 0.38561407 0.31506088
0.49547848 0.46540234 0.55616715
0.48807324 0.54497855 0.94714427
0.75025958 0.46060994 0.67084512
0.74709508 0.52357675 0.83671844
0.49877550 0.23619258 0.93427587
0.74877550 0.23619258 0.81929047
0.74877550 0.30910994 0.68867333
0.49877550 0.38561407 0.93850546
0.74877550 0.38561407 0.81506088
0.19194638 0.67244045 0.78013803
0.60900393 0.66026889 0.52676216
0.20663391 0.60810216 0.75288387
0.51292381 0.60516957 0.49609290
0.99443545 0.58915591 0.53899895
0.24171347 0.60093710 0.23862069
0.01361753 0.59318686 0.03551136
0.75661582 0.58955847 0.21063743
0.48489775 0.59638750 0.04463727
0.73022586 0.46206947 0.90760730
0.14339584 0.70673829 0.63507564
0.51370441 0.73543362 0.52872300
0.20017064 0.70651355 0.54536262
0.00402730 0.70465066 0.62113332
0.61047230 0.76699069 0.52100264
0.18103958 0.74820569 0.64061068
0.43849909 0.73778873 0.44742955
0.44897410 0.74041469 0.61476850
0.07780348 0.59244550 0.60746608
0.30572146 0.60401235 0.15987217
0.92930670 0.59536394 0.10425951
0.76401428 0.62358007 0.25531937
0.58581806 0.59683218 0.10249398
0.76098202 0.46232646 0.99741073
0.41535963 0.69934609 0.86274632
0.78370181 0.67738597 0.38926091
0.00169774 0.69616817 0.90070024
0.72848538 0.64976779 0.68793702
position of ions in cartesian coordinates (Angst):
0.08898162 11.67242643 0.75643717
0.07983349 13.64444137 4.77903486
1.90968613 11.75619005 2.18490682
1.95445388 13.78670471 3.41211944
7.65371653 5.98186052 4.70636051
1.90639153 5.98186052 3.46023384
7.65371653 7.82858016 0.70326242
1.90639153 7.82858016 2.04470193
7.65371653 9.76613906 4.75219768
1.90639153 9.76613906 3.41439667
0.07803787 11.69384784 6.07535723
0.04199946 13.66596940 10.29255536
1.94952076 11.83248979 7.52385835
1.85347377 13.86508474 8.88206484
1.90639153 5.98186052 8.87886384
7.65371653 7.82858016 6.12189242
1.90639153 7.82858016 7.46333193
7.65371653 9.76613906 10.17082768
1.90639153 9.76613906 8.83302667
3.71386969 11.73105152 0.72242562
3.89439485 13.77008009 4.69786215
5.72872796 11.68519590 2.07593578
5.82963305 13.60996963 3.40047491
3.82216653 5.98186052 4.70636051
5.73794153 5.98186052 3.46023384
3.82216653 7.82858016 0.70326242
5.73794153 7.82858016 2.04470193
3.82216653 9.76613906 4.75219768
5.73794153 9.76613906 3.41439667
3.79690114 11.78687274 6.02732801
3.74015405 13.80223575 10.26444871
5.74931419 11.66549946 7.27012299
5.72506431 13.26020949 9.06773528
3.82216653 5.98186052 10.12499051
5.73794153 5.98186052 8.87886384
5.73794153 7.82858016 7.46333193
3.82216653 9.76613906 10.17082768
5.73794153 9.76613906 8.83302667
1.47090430 17.03036132 8.45455867
4.66685802 16.72210196 5.70865849
1.58345632 15.40091692 8.15919825
3.93058645 15.32664556 5.37628774
7.62045830 14.92108041 5.84127176
1.85227449 15.21945318 2.58599446
0.10435249 15.02316905 0.38484584
5.79802269 14.93127572 2.28273259
3.71581995 15.10422910 0.48374570
5.59579379 11.70246381 9.83597629
1.09885666 17.89899528 6.88247983
3.93656826 18.62573895 5.72990862
1.53392763 17.89330347 5.91023651
0.03086160 17.84612355 6.73138328
4.67811028 19.42495961 5.64624107
1.38732441 18.94920695 6.94246450
3.36026238 18.68538493 4.84891037
3.44053343 18.75189052 6.66240607
0.59621585 15.00439322 6.58326785
2.34277412 15.29733758 1.73257627
7.12137017 15.07830622 1.12988742
5.85471783 15.79291357 2.76696240
4.48918238 15.11549116 1.11075391
5.83148132 11.70897239 10.80919941
3.18294238 17.71177894 9.34980618
6.00558534 17.15561255 4.21852169
0.01300995 17.63129431 9.76112268
5.58245632 16.45614900 7.45535235
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 701524. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6119. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 202. kBytes
wavefun : 401998. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 256.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1389
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1439295E+04 (-0.8350042E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -36701.93816271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.32482619
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = 0.02207378
eigenvalues EBANDS = -305.70409028
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1439.29520337 eV
energy without entropy = 1439.27312959 energy(sigma->0) = 1439.28784544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1549713E+04 (-0.1481801E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -36701.93816271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.32482619
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01012613
eigenvalues EBANDS = -1855.38453221
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.41743847 eV
energy without entropy = -110.40731235 energy(sigma->0) = -110.41406310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2397421E+03 (-0.2365886E+03)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -36701.93816271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.32482619
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00622644
eigenvalues EBANDS = -2095.13053005
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.15953663 eV
energy without entropy = -350.15331019 energy(sigma->0) = -350.15746115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1107996E+02 (-0.1102296E+02)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -36701.93816271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.32482619
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01178813
eigenvalues EBANDS = -2106.20492768
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.23949594 eV
energy without entropy = -361.22770782 energy(sigma->0) = -361.23556657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4223148E+00 (-0.4220435E+00)
number of electron 255.9999836 magnetization
augmentation part -6.2933343 magnetization
Broyden mixing:
rms(total) = 0.36163E+01 rms(broyden)= 0.36147E+01
rms(prec ) = 0.37606E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -36701.93816271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.32482619
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01187066
eigenvalues EBANDS = -2106.62715990
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.66181070 eV
energy without entropy = -361.64994004 energy(sigma->0) = -361.65785381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2227825E+02 (-0.7693417E+01)
number of electron 255.9999855 magnetization
augmentation part -7.1087190 magnetization
Broyden mixing:
rms(total) = 0.21033E+01 rms(broyden)= 0.21028E+01
rms(prec ) = 0.21418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
1.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -36991.82928591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1.29152707
PAW double counting = 13312.91113453 -12630.09147285
entropy T*S EENTRO = -0.01014365
eigenvalues EBANDS = -1805.67085415
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.38356494 eV
energy without entropy = -339.37342129 energy(sigma->0) = -339.38018372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1012555E-01 (-0.2275875E+01)
number of electron 255.9999866 magnetization
augmentation part -7.6108863 magnetization
Broyden mixing:
rms(total) = 0.10557E+01 rms(broyden)= 0.10554E+01
rms(prec ) = 0.11053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
1.2241 1.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37029.87378986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.73150159
PAW double counting = 20004.92389429 -19323.53311932
entropy T*S EENTRO = 0.00061661
eigenvalues EBANDS = -1772.24137795
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.39369049 eV
energy without entropy = -339.39430710 energy(sigma->0) = -339.39389602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.4996802E+00 (-0.4455152E+00)
number of electron 255.9999861 magnetization
augmentation part -7.4678946 magnetization
Broyden mixing:
rms(total) = 0.55944E+00 rms(broyden)= 0.55939E+00
rms(prec ) = 0.62402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
1.7794 0.9050 0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37085.19303143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.98928493
PAW double counting = 22771.62536111 -22090.31580465
entropy T*S EENTRO = -0.02675107
eigenvalues EBANDS = -1717.57165334
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.89401029 eV
energy without entropy = -338.86725922 energy(sigma->0) = -338.88509327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.3149070E+00 (-0.2478205E+00)
number of electron 255.9999861 magnetization
augmentation part -7.3722537 magnetization
Broyden mixing:
rms(total) = 0.30871E+00 rms(broyden)= 0.30869E+00
rms(prec ) = 0.33841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
2.4697 1.0605 1.0605 0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37078.46330285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.55830565
PAW double counting = 23967.55208094 -23286.47301410
entropy T*S EENTRO = -0.02088793
eigenvalues EBANDS = -1725.33086911
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.57910325 eV
energy without entropy = -338.55821532 energy(sigma->0) = -338.57214060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1260698E+00 (-0.3816529E-01)
number of electron 255.9999861 magnetization
augmentation part -7.3555441 magnetization
Broyden mixing:
rms(total) = 0.10438E+00 rms(broyden)= 0.10436E+00
rms(prec ) = 0.11587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
2.4967 1.1642 1.1642 0.8904 0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37121.34098032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.65792160
PAW double counting = 25407.22776591 -24726.46456689
entropy T*S EENTRO = -0.04398156
eigenvalues EBANDS = -1684.08777633
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45303344 eV
energy without entropy = -338.40905188 energy(sigma->0) = -338.43837292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1751265E-01 (-0.3187050E-01)
number of electron 255.9999862 magnetization
augmentation part -7.4166609 magnetization
Broyden mixing:
rms(total) = 0.11472E+00 rms(broyden)= 0.11468E+00
rms(prec ) = 0.12643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
2.4742 1.1619 1.1619 0.8878 0.5515 0.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37132.80709075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.95588256
PAW double counting = 25383.44942519 -24702.68839395
entropy T*S EENTRO = -0.03136344
eigenvalues EBANDS = -1672.94758984
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.47054609 eV
energy without entropy = -338.43918265 energy(sigma->0) = -338.46009161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1217671E-01 (-0.4115611E-02)
number of electron 255.9999862 magnetization
augmentation part -7.4232188 magnetization
Broyden mixing:
rms(total) = 0.84659E-01 rms(broyden)= 0.84656E-01
rms(prec ) = 0.88285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
2.4775 1.6100 1.1520 0.9205 0.9205 0.5425 0.4588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37132.53955293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.91018156
PAW double counting = 25234.49878038 -24553.68381761
entropy T*S EENTRO = -0.04212293
eigenvalues EBANDS = -1673.20042200
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45836938 eV
energy without entropy = -338.41624645 energy(sigma->0) = -338.44432840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.5457796E-02 (-0.3927123E-02)
number of electron 255.9999862 magnetization
augmentation part -7.4025345 magnetization
Broyden mixing:
rms(total) = 0.39798E-01 rms(broyden)= 0.39779E-01
rms(prec ) = 0.42285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.4068 2.4068 1.1666 0.9766 0.9766 0.7608 0.5478 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37135.37129661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.82365598
PAW double counting = 25026.40395950 -24345.51602289
entropy T*S EENTRO = -0.04052109
eigenvalues EBANDS = -1670.35127063
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45291158 eV
energy without entropy = -338.41239049 energy(sigma->0) = -338.43940455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.6492796E-04 (-0.1026679E-02)
number of electron 255.9999862 magnetization
augmentation part -7.3925622 magnetization
Broyden mixing:
rms(total) = 0.15881E-01 rms(broyden)= 0.15872E-01
rms(prec ) = 0.19046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
2.5766 2.5766 0.8776 0.8776 1.0261 1.0261 0.9816 0.5426 0.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37140.40600171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.84396281
PAW double counting = 24830.16198101 -24149.24178478
entropy T*S EENTRO = -0.04149217
eigenvalues EBANDS = -1665.36809597
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45284666 eV
energy without entropy = -338.41135449 energy(sigma->0) = -338.43901593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.8815481E-04 (-0.2280209E-03)
number of electron 255.9999861 magnetization
augmentation part -7.3886809 magnetization
Broyden mixing:
rms(total) = 0.15100E-01 rms(broyden)= 0.15097E-01
rms(prec ) = 0.17423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.4745 2.4745 1.2340 1.0851 1.0851 0.9422 0.9422 0.6808 0.5470 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37143.56736695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.86374319
PAW double counting = 24790.44215979 -24109.50864920
entropy T*S EENTRO = -0.04135772
eigenvalues EBANDS = -1662.23987177
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45275850 eV
energy without entropy = -338.41140078 energy(sigma->0) = -338.43897259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.4846766E-05 (-0.9606149E-04)
number of electron 255.9999862 magnetization
augmentation part -7.3897682 magnetization
Broyden mixing:
rms(total) = 0.77396E-02 rms(broyden)= 0.77388E-02
rms(prec ) = 0.10611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
2.6086 2.2676 1.8781 1.0843 1.0330 1.0330 0.9237 0.9237 0.6635 0.5453
0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37145.57897553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.90195897
PAW double counting = 24816.73014104 -24135.80553899
entropy T*S EENTRO = -0.04149587
eigenvalues EBANDS = -1660.25742742
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45275365 eV
energy without entropy = -338.41125778 energy(sigma->0) = -338.43892170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1657800E-03 (-0.1585539E-03)
number of electron 255.9999862 magnetization
augmentation part -7.3944750 magnetization
Broyden mixing:
rms(total) = 0.48301E-02 rms(broyden)= 0.48253E-02
rms(prec ) = 0.71076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
2.6788 2.6788 2.0572 1.4444 0.9365 0.9365 0.9244 0.9244 0.8035 0.6552
0.5452 0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37149.71471261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.97695111
PAW double counting = 24840.95160019 -24160.03617951
entropy T*S EENTRO = -0.04139806
eigenvalues EBANDS = -1656.18776471
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45291943 eV
energy without entropy = -338.41152137 energy(sigma->0) = -338.43912008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4614729E-03 (-0.6831286E-04)
number of electron 255.9999862 magnetization
augmentation part -7.3957569 magnetization
Broyden mixing:
rms(total) = 0.52441E-02 rms(broyden)= 0.52426E-02
rms(prec ) = 0.64672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
2.6665 2.6665 2.1671 1.3144 0.9889 0.9889 0.8430 0.8430 0.8136 0.8136
0.6795 0.4415 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37152.32304715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.98444491
PAW double counting = 24836.50494173 -24155.58576602
entropy T*S EENTRO = -0.04145615
eigenvalues EBANDS = -1653.59108238
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45338091 eV
energy without entropy = -338.41192475 energy(sigma->0) = -338.43956219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2975774E-03 (-0.3098786E-04)
number of electron 255.9999862 magnetization
augmentation part -7.3935096 magnetization
Broyden mixing:
rms(total) = 0.38501E-02 rms(broyden)= 0.38493E-02
rms(prec ) = 0.49262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
2.9718 2.4629 1.7955 1.3467 1.3467 1.0160 1.0160 1.1418 0.7761 0.7761
0.8538 0.4414 0.5455 0.6697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37153.27666120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.98234496
PAW double counting = 24829.17900885 -24148.25770201
entropy T*S EENTRO = -0.04144253
eigenvalues EBANDS = -1652.63781069
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45367848 eV
energy without entropy = -338.41223595 energy(sigma->0) = -338.43986431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.5355223E-03 (-0.2316651E-04)
number of electron 255.9999862 magnetization
augmentation part -7.3923155 magnetization
Broyden mixing:
rms(total) = 0.26942E-02 rms(broyden)= 0.26932E-02
rms(prec ) = 0.34679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
3.9679 2.3228 2.3228 2.1570 1.0092 1.0092 1.1174 1.1174 0.8011 0.8011
0.8366 0.8366 0.4414 0.5454 0.6742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37154.97329939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.99042676
PAW double counting = 24819.77757841 -24138.85452609
entropy T*S EENTRO = -0.04148246
eigenvalues EBANDS = -1650.95149540
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45421401 eV
energy without entropy = -338.41273155 energy(sigma->0) = -338.44038652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5775584E-03 (-0.1155399E-04)
number of electron 255.9999862 magnetization
augmentation part -7.3917803 magnetization
Broyden mixing:
rms(total) = 0.31405E-02 rms(broyden)= 0.31402E-02
rms(prec ) = 0.34207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
4.5141 2.4337 2.4337 2.0282 1.1877 1.1877 1.0068 1.0068 1.1207 0.7984
0.7984 0.8718 0.8718 0.4414 0.5454 0.6667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37157.08399797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.99989482
PAW double counting = 24822.67725378 -24141.75368249
entropy T*S EENTRO = -0.04147661
eigenvalues EBANDS = -1648.85136725
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45479156 eV
energy without entropy = -338.41331495 energy(sigma->0) = -338.44096603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2455072E-03 (-0.9069731E-05)
number of electron 255.9999862 magnetization
augmentation part -7.3920376 magnetization
Broyden mixing:
rms(total) = 0.15318E-02 rms(broyden)= 0.15314E-02
rms(prec ) = 0.17909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
4.9991 2.7069 2.3289 1.8011 1.2064 1.2064 0.9914 0.9914 0.8069 0.8069
1.0245 0.9024 0.9024 0.6724 0.4414 0.5446 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37157.78025350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.00300093
PAW double counting = 24828.62443206 -24147.70114815
entropy T*S EENTRO = -0.04147682
eigenvalues EBANDS = -1648.15817575
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45503707 eV
energy without entropy = -338.41356025 energy(sigma->0) = -338.44121146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1078632E-03 (-0.3414286E-05)
number of electron 255.9999862 magnetization
augmentation part -7.3926684 magnetization
Broyden mixing:
rms(total) = 0.89043E-03 rms(broyden)= 0.88989E-03
rms(prec ) = 0.11623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
5.3692 2.7813 2.2835 1.7994 1.4357 1.4357 1.0285 1.0285 0.9302 0.9302
0.8020 0.8020 0.9978 0.8062 0.8062 0.4414 0.5454 0.6669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37158.02767517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.00362897
PAW double counting = 24830.84766975 -24149.92462160
entropy T*S EENTRO = -0.04147097
eigenvalues EBANDS = -1647.91126007
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45514494 eV
energy without entropy = -338.41367397 energy(sigma->0) = -338.44132128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2012232E-03 (-0.1034747E-05)
number of electron 255.9999862 magnetization
augmentation part -7.3926883 magnetization
Broyden mixing:
rms(total) = 0.74808E-03 rms(broyden)= 0.74795E-03
rms(prec ) = 0.92492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
6.4125 3.1515 2.3010 2.3010 1.4969 1.1325 1.1325 1.2087 1.2087 0.9421
0.9421 0.8099 0.8099 0.4414 0.5454 0.8082 0.8082 0.8182 0.6624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 28026.22664862
-Hartree energ DENC = -37158.28661283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.00290417
PAW double counting = 24831.28437134 -24150.36080965
entropy T*S EENTRO = -0.04146602
eigenvalues EBANDS = -1647.65231733
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.45534616 eV
energy without entropy = -338.41388014 energy(sigma->0) = -338.44152415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------