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 22:38:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE 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 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
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 = 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 = 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
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 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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 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 0.021 0.464 0.075- 3 2.32 22 2.40 12 2.40 18 2.42
2 0.013 0.542 0.438- 43 1.69 23 2.32 4 2.35 11 2.35
3 0.273 0.464 0.194- 1 2.32 10 2.33 4 2.35 20 2.38
4 0.263 0.542 0.312- 44 1.70 21 2.33 2 2.35 3 2.35
5 0.004 0.239 0.434- 49 1.75 25 2.29 6 2.29 16 2.33
6 0.254 0.239 0.319- 50 1.69 24 2.29 5 2.29 8 2.33
7 0.004 0.312 0.064- 8 2.34 27 2.34 18 2.37
8 0.254 0.312 0.188- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.004 0.389 0.438- 10 2.34 29 2.34 11 2.35 16 2.37
10 0.254 0.389 0.315- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.013 0.465 0.560- 32 2.34 9 2.35 2 2.35 13 2.37
12 0.017 0.544 0.955- 45 1.69 14 2.32 33 2.36 1 2.40
13 0.256 0.469 0.695- 11 2.37 30 2.38 19 2.41 14 2.44
14 0.245 0.550 0.816- 41 1.74 12 2.32 31 2.32 13 2.44
15 0.254 0.239 0.819- 51 1.69 34 2.29 17 2.33
16 0.004 0.312 0.564- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.254 0.312 0.688- 15 2.33 16 2.34 19 2.37
18 0.004 0.389 0.938- 19 2.34 38 2.34 7 2.37 1 2.42
19 0.254 0.389 0.815- 18 2.34 37 2.34 17 2.37 13 2.41
20 0.513 0.470 0.055- 48 2.00 3 2.38 22 2.39 37 2.41 31 2.50
21 0.511 0.543 0.436- 42 1.76 4 2.33 23 2.34 30 2.38
22 0.756 0.465 0.193- 23 2.33 29 2.34 20 2.39 1 2.40
23 0.764 0.541 0.316- 46 1.71 2 2.32 22 2.33 21 2.34
24 0.504 0.239 0.434- 52 1.66 25 2.29 6 2.29
25 0.754 0.239 0.319- 53 1.72 24 2.29 5 2.29 27 2.33
26 0.504 0.312 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.754 0.312 0.188- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.504 0.389 0.438- 10 2.34 29 2.34 30 2.40
29 0.754 0.389 0.315- 22 2.34 9 2.34 28 2.34 27 2.37
30 0.505 0.467 0.563- 32 2.35 13 2.38 21 2.38 28 2.40
31 0.490 0.556 0.942- 47 1.66 14 2.32 33 2.38 20 2.50
32 0.761 0.466 0.682- 11 2.34 30 2.35 33 2.42 38 2.43
33 0.755 0.532 0.843- 48 1.75 12 2.36 31 2.38 32 2.42
34 0.504 0.239 0.934- 54 1.70 35 2.29 15 2.29 26 2.33
35 0.754 0.239 0.819- 55 1.65 34 2.29 36 2.33
36 0.754 0.312 0.688- 35 2.33 16 2.34 38 2.37
37 0.504 0.389 0.938- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.754 0.389 0.815- 18 2.34 37 2.34 36 2.37 32 2.43
39 0.133 0.668 0.764- 66 1.48 41 1.64 56 2.03 58 2.05
40 0.462 0.663 0.482- 42 1.57 59 2.04 57 2.10
41 0.206 0.608 0.735- 39 1.64 14 1.74
42 0.511 0.605 0.512- 40 1.57 21 1.76
43 0.992 0.595 0.530- 60 0.98 2 1.69
44 0.278 0.596 0.218- 61 1.01 4 1.70
45 0.022 0.596 0.053- 62 1.01 12 1.69
46 0.771 0.593 0.216- 63 0.97 23 1.71
47 0.499 0.611 0.023- 64 0.99 31 1.66
48 0.711 0.477 0.934- 65 1.01 33 1.75 20 2.00
49 0.004 0.185 0.533- 68 0.97 5 1.75
50 0.256 0.182 0.240- 69 1.00 6 1.69
51 0.245 0.184 0.731- 70 0.99 15 1.69
52 0.522 0.199 0.553- 71 0.99 24 1.66
53 0.742 0.186 0.219- 72 0.98 25 1.72
54 0.491 0.186 0.030- 73 0.99 34 1.70
55 0.807 0.181 0.764- 74 0.98 35 1.65
56 0.266 0.705 0.901- 39 2.03
57 0.600 0.693 0.329- 40 2.10
58 0.875 0.665 0.814- 39 2.05
59 0.544 0.710 0.625- 40 2.04
60 0.082 0.598 0.594- 43 0.98
61 0.177 0.600 0.159- 44 1.01
62 0.916 0.599 0.108- 45 1.01
63 0.717 0.625 0.245- 46 0.97
64 0.432 0.610 0.101- 47 0.99
65 0.815 0.453 0.949- 48 1.01
66 0.146 0.698 0.647- 39 1.48
67 0.112 0.703 0.368-
68 0.021 0.151 0.493- 49 0.97
69 0.326 0.181 0.162- 50 1.00
70 0.151 0.183 0.669- 51 0.99
71 0.424 0.192 0.611- 52 0.99
72 0.771 0.152 0.253- 53 0.98
73 0.592 0.183 0.087- 54 0.99
74 0.854 0.179 0.680- 55 0.98
75 0.060 0.733 0.350-
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 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)
0.020582020 0.463989300 0.075328030
0.013223280 0.541975460 0.437537450
0.272963490 0.464491370 0.193572130
0.262861740 0.542221830 0.311705310
0.003830780 0.239340990 0.433749020
0.253830780 0.239340990 0.318763620
0.003830780 0.312258350 0.064366160
0.253830780 0.312258350 0.188146480
0.003830780 0.388762480 0.437978610
0.253830780 0.388762480 0.314534030
0.013407610 0.465296640 0.559930310
0.016529070 0.543653030 0.955143540
0.256160080 0.469101740 0.694639780
0.245338280 0.550171130 0.815650300
0.253830780 0.239340990 0.818763620
0.003830780 0.312258350 0.564366160
0.253830780 0.312258350 0.688146480
0.003830780 0.388762480 0.937978610
0.253830780 0.388762480 0.814534030
0.513369840 0.469898160 0.054531230
0.511423500 0.543236530 0.435626270
0.755793930 0.464862700 0.192809200
0.764416360 0.540537420 0.315538450
0.503830780 0.239340990 0.433749020
0.753830780 0.239340990 0.318763620
0.503830780 0.312258350 0.064366160
0.753830780 0.312258350 0.188146480
0.503830780 0.388762480 0.437978610
0.753830780 0.388762480 0.314534030
0.504561530 0.466810850 0.563313950
0.489746620 0.555677670 0.941871310
0.761499810 0.466057370 0.681666140
0.755089820 0.531991950 0.842884950
0.503830780 0.239340990 0.933749020
0.753830780 0.239340990 0.818763620
0.753830780 0.312258350 0.688146480
0.503830780 0.388762480 0.937978610
0.753830780 0.388762480 0.814534030
0.132590220 0.667939630 0.763962830
0.462265600 0.663490790 0.482366790
0.205672440 0.608291740 0.734676330
0.510834800 0.604665490 0.511604540
0.992202620 0.595146220 0.530053080
0.277962070 0.595984740 0.218112200
0.021675980 0.595825220 0.052528670
0.770638760 0.592962190 0.216429550
0.499341980 0.611074810 0.023031140
0.710557540 0.476677570 0.934046240
0.004277080 0.184693630 0.533298590
0.256116220 0.181910550 0.239744700
0.245158950 0.184159140 0.731040100
0.521887910 0.198605700 0.553000540
0.741845920 0.186291220 0.219379670
0.491304790 0.186122920 0.029524700
0.806953230 0.180565740 0.763991540
0.265748310 0.705179920 0.901041770
0.599705740 0.693130930 0.329408760
0.875108140 0.665065100 0.814061210
0.543843390 0.710249190 0.624633360
0.082482210 0.598351580 0.593828140
0.177474830 0.599967750 0.159084980
0.915913810 0.598696590 0.107579500
0.717017600 0.625412710 0.244525690
0.432040990 0.610362530 0.101338570
0.814836450 0.453290040 0.949296950
0.145775730 0.698009910 0.646773640
0.112174530 0.702650810 0.368179710
0.021027170 0.150942780 0.492539130
0.326087610 0.181397940 0.162207780
0.150555210 0.183235520 0.669421870
0.424320510 0.192197640 0.611116890
0.770923890 0.151591910 0.252819820
0.592014580 0.182757980 0.086642030
0.854071910 0.179347780 0.679721010
0.059577150 0.733128870 0.350327530
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
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
----------------------------------------------------------------------------------------
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= 225
number of dos NEDOS = 301 number of ions NIONS = 75
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 15 4 16
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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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 35.45 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 78
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)
0.02058202 0.46398930 0.07532803
0.01322328 0.54197546 0.43753745
0.27296349 0.46449137 0.19357213
0.26286174 0.54222183 0.31170531
0.00383078 0.23934099 0.43374902
0.25383078 0.23934099 0.31876362
0.00383078 0.31225835 0.06436616
0.25383078 0.31225835 0.18814648
0.00383078 0.38876248 0.43797861
0.25383078 0.38876248 0.31453403
0.01340761 0.46529664 0.55993031
0.01652907 0.54365303 0.95514354
0.25616008 0.46910174 0.69463978
0.24533828 0.55017113 0.81565030
0.25383078 0.23934099 0.81876362
0.00383078 0.31225835 0.56436616
0.25383078 0.31225835 0.68814648
0.00383078 0.38876248 0.93797861
0.25383078 0.38876248 0.81453403
0.51336984 0.46989816 0.05453123
0.51142350 0.54323653 0.43562627
0.75579393 0.46486270 0.19280920
0.76441636 0.54053742 0.31553845
0.50383078 0.23934099 0.43374902
0.75383078 0.23934099 0.31876362
0.50383078 0.31225835 0.06436616
0.75383078 0.31225835 0.18814648
0.50383078 0.38876248 0.43797861
0.75383078 0.38876248 0.31453403
0.50456153 0.46681085 0.56331395
0.48974662 0.55567767 0.94187131
0.76149981 0.46605737 0.68166614
0.75508982 0.53199195 0.84288495
0.50383078 0.23934099 0.93374902
0.75383078 0.23934099 0.81876362
0.75383078 0.31225835 0.68814648
0.50383078 0.38876248 0.93797861
0.75383078 0.38876248 0.81453403
0.13259022 0.66793963 0.76396283
0.46226560 0.66349079 0.48236679
0.20567244 0.60829174 0.73467633
0.51083480 0.60466549 0.51160454
0.99220262 0.59514622 0.53005308
0.27796207 0.59598474 0.21811220
0.02167598 0.59582522 0.05252867
0.77063876 0.59296219 0.21642955
0.49934198 0.61107481 0.02303114
0.71055754 0.47667757 0.93404624
0.00427708 0.18469363 0.53329859
0.25611622 0.18191055 0.23974470
0.24515895 0.18415914 0.73104010
0.52188791 0.19860570 0.55300054
0.74184592 0.18629122 0.21937967
0.49130479 0.18612292 0.02952470
0.80695323 0.18056574 0.76399154
0.26574831 0.70517992 0.90104177
0.59970574 0.69313093 0.32940876
0.87510814 0.66506510 0.81406121
0.54384339 0.71024919 0.62463336
0.08248221 0.59835158 0.59382814
0.17747483 0.59996775 0.15908498
0.91591381 0.59869659 0.10757950
0.71701760 0.62541271 0.24452569
0.43204099 0.61036253 0.10133857
0.81483645 0.45329004 0.94929695
0.14577573 0.69800991 0.64677364
0.11217453 0.70265081 0.36817971
0.02102717 0.15094278 0.49253913
0.32608761 0.18139794 0.16220778
0.15055521 0.18323552 0.66942187
0.42432051 0.19219764 0.61111689
0.77092389 0.15159191 0.25281982
0.59201458 0.18275798 0.08664203
0.85407191 0.17934778 0.67972101
0.05957715 0.73312887 0.35032753
position of ions in cartesian coordinates (Angst):
0.15772208 11.75108581 0.81634945
0.10133132 13.72617890 4.74170711
2.09174652 11.76380133 2.09779150
2.01433580 13.73241851 3.37803149
0.02935565 6.06159778 4.70065090
1.94513065 6.06159778 3.45452423
0.02935565 7.90831742 0.69755281
1.94513065 7.90831742 2.03899232
0.02935565 9.84587632 4.74648807
1.94513065 9.84587632 3.40868706
0.10274386 11.78419576 6.06811035
0.12666392 13.76866537 10.35113888
1.96298031 11.88056449 7.52799190
1.88005177 13.93374407 8.83941437
1.94513065 6.06159778 8.87315423
0.02935565 7.90831742 6.11618281
1.94513065 7.90831742 7.45762232
0.02935565 9.84587632 10.16511807
1.94513065 9.84587632 8.82731706
3.93400442 11.90073478 0.59096912
3.91908942 13.75811701 4.72099515
5.79172446 11.77320571 2.08952343
5.85779901 13.68975881 3.41957222
3.86090565 6.06159778 4.70065090
5.77668065 6.06159778 3.45452423
3.86090565 7.90831742 0.69755281
5.77668065 7.90831742 2.03899232
3.86090565 9.84587632 4.74648807
5.77668065 9.84587632 3.40868706
3.86650546 11.82254495 6.10477974
3.75297732 14.07320381 10.20730427
5.83544919 11.80346216 7.38739319
5.78632880 13.47333452 9.13456335
3.86090565 6.06159778 10.11928090
5.77668065 6.06159778 8.87315423
5.77668065 7.90831742 7.45762232
3.86090565 9.84587632 10.16511807
5.77668065 9.84587632 8.82731706
1.01605211 16.91637266 8.27926382
3.54238752 16.80370045 5.22753432
1.57608847 15.40571827 7.96187840
3.91457816 15.31387913 5.54439142
7.60334790 15.07279220 5.74432304
2.13005114 15.09402872 2.36373862
0.16610520 15.08998869 0.56926685
5.90548188 15.01747902 2.34550331
3.82650753 15.47620285 0.24959445
5.44507348 12.07243147 10.12250195
0.03277569 4.67758781 5.77949548
1.96264421 4.60710297 2.59817565
1.87867755 4.66405121 7.92247163
3.99927924 5.02992768 5.99301063
5.68483947 4.71804870 2.37747452
3.76491774 4.71378630 0.31996685
6.18376330 4.57304404 8.27957496
2.03645587 17.85952769 9.76482393
4.59560506 17.55437256 3.56988838
6.70604119 16.84357174 8.82219299
4.16752628 17.98791304 6.76931413
0.63206942 15.15397179 6.43546995
1.36000737 15.19490323 1.72404529
7.01873912 15.16270958 1.16586701
5.49457757 15.83932738 2.64998848
3.31077331 15.45816351 1.09823243
6.24417320 11.48011421 10.28777786
1.11709400 17.67793858 7.00925410
0.85960464 17.79547494 3.99005924
0.16113331 3.82280703 5.33777461
2.49884196 4.59412051 1.75788789
1.15371963 4.64065943 7.25469885
3.25161050 4.86763587 6.62283263
5.90766686 3.83924703 2.73987412
4.53666693 4.62856515 0.93896221
6.54483845 4.54219775 7.36631331
0.45654566 18.56736839 3.79659053
--------------------------------------------------------------------------------------------------------
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 530057. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7050. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. 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 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1394
Maximum index for augmentation-charges 1514 (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 : 3726
total energy-change (2. order) : 0.1632257E+04 (-0.9907938E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -34619.23959305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.32334132
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01041518
eigenvalues EBANDS = -540.10539940
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1632.25723785 eV
energy without entropy = 1632.24682268 energy(sigma->0) = 1632.25376613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) :-0.1753981E+04 (-0.1659530E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -34619.23959305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.32334132
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.02498712
eigenvalues EBANDS = -2294.05130401
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.72406905 eV
energy without entropy = -121.69908193 energy(sigma->0) = -121.71574001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.2478130E+03 (-0.2436455E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -34619.23959305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.32334132
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.02185615
eigenvalues EBANDS = -2541.91109732
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.53701910 eV
energy without entropy = -369.55887525 energy(sigma->0) = -369.54430448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) :-0.8974527E+01 (-0.8939729E+01)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -34619.23959305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.32334132
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.02003281
eigenvalues EBANDS = -2550.88380114
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.51154625 eV
energy without entropy = -378.53157906 energy(sigma->0) = -378.51822385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4635
total energy-change (2. order) :-0.2636096E+00 (-0.2634067E+00)
number of electron 294.0000110 magnetization 68.5143731
augmentation part -0.8842490 magnetization 63.4662404
Broyden mixing:
rms(total) = 0.55273E+01 rms(broyden)= 0.55253E+01
rms(prec ) = 0.56493E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -34619.23959305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.32334132
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01992024
eigenvalues EBANDS = -2551.14729816
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.77515584 eV
energy without entropy = -378.79507608 energy(sigma->0) = -378.78179592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) : 0.1310965E+03 (-0.3215729E+02)
number of electron 294.0000114 magnetization 62.5460563
augmentation part -2.2749884 magnetization 55.8849827
Broyden mixing:
rms(total) = 0.30685E+01 rms(broyden)= 0.30673E+01
rms(prec ) = 0.31103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35015.04337242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.46952944
PAW double counting = 16294.75010437 -15625.48001443
entropy T*S EENTRO = 0.01336773
eigenvalues EBANDS = -2118.16494623
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -247.67866417 eV
energy without entropy = -247.69203190 energy(sigma->0) = -247.68312008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.1719576E+02 (-0.6899388E+01)
number of electron 294.0000112 magnetization 56.9115840
augmentation part -3.2381936 magnetization 50.0787783
Broyden mixing:
rms(total) = 0.20852E+01 rms(broyden)= 0.20849E+01
rms(prec ) = 0.21133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
1.0911 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35157.77547212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.85371528
PAW double counting = 23122.30116747 -22455.11224724
entropy T*S EENTRO = 0.01320684
eigenvalues EBANDS = -1984.93146547
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -264.87442787 eV
energy without entropy = -264.88763471 energy(sigma->0) = -264.87883015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.3169128E+00 (-0.1112905E+01)
number of electron 294.0000113 magnetization 49.3535889
augmentation part -3.0781573 magnetization 41.3901917
Broyden mixing:
rms(total) = 0.15313E+01 rms(broyden)= 0.15312E+01
rms(prec ) = 0.15452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0880
1.5073 1.1084 0.6484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35189.18655038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.02029257
PAW double counting = 26318.09933468 -25651.17207039
entropy T*S EENTRO = -0.00555196
eigenvalues EBANDS = -1952.72346254
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.19134065 eV
energy without entropy = -265.18578869 energy(sigma->0) = -265.18948999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) :-0.1372487E+02 (-0.1278479E+01)
number of electron 294.0000114 magnetization 42.1605379
augmentation part -2.7770159 magnetization 33.7936814
Broyden mixing:
rms(total) = 0.11371E+01 rms(broyden)= 0.11371E+01
rms(prec ) = 0.11420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
2.1407 1.1305 0.7885 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35241.06325994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.89698585
PAW double counting = 28739.94198455 -28073.40564184
entropy T*S EENTRO = 0.01653597
eigenvalues EBANDS = -1907.07947992
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -278.91620797 eV
energy without entropy = -278.93274394 energy(sigma->0) = -278.92171996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4347
total energy-change (2. order) :-0.1642363E+02 (-0.9528835E+00)
number of electron 294.0000112 magnetization 35.3892594
augmentation part -2.7782839 magnetization 27.0710857
Broyden mixing:
rms(total) = 0.90984E+00 rms(broyden)= 0.90981E+00
rms(prec ) = 0.91207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
2.6102 0.9577 0.9577 0.9365 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35296.65668206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.01612795
PAW double counting = 30584.33756814 -29918.25668283
entropy T*S EENTRO = 0.00868793
eigenvalues EBANDS = -1861.56552374
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -295.33983725 eV
energy without entropy = -295.34852519 energy(sigma->0) = -295.34273323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.2309679E+02 (-0.9163436E+00)
number of electron 294.0000110 magnetization 26.0447084
augmentation part -2.8531430 magnetization 17.7013132
Broyden mixing:
rms(total) = 0.74401E+00 rms(broyden)= 0.74397E+00
rms(prec ) = 0.74828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
2.9982 1.7016 0.9974 0.9974 0.7041 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35312.42583623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.52595201
PAW double counting = 31402.01956893 -30735.84480012
entropy T*S EENTRO = 0.00227634
eigenvalues EBANDS = -1857.49045722
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -318.43662892 eV
energy without entropy = -318.43890527 energy(sigma->0) = -318.43738771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) :-0.3678248E+02 (-0.2694616E+01)
number of electron 294.0000108 magnetization 17.8303913
augmentation part -2.8347396 magnetization 9.5106403
Broyden mixing:
rms(total) = 0.52207E+00 rms(broyden)= 0.52199E+00
rms(prec ) = 0.52923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
3.8912 2.5590 1.0427 1.0427 0.7601 0.7601 0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35280.87292336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.91353749
PAW double counting = 30941.11274729 -30274.08215137
entropy T*S EENTRO = 0.00008558
eigenvalues EBANDS = -1905.06706996
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.21910698 eV
energy without entropy = -355.21919256 energy(sigma->0) = -355.21913550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) :-0.2259016E+02 (-0.2212957E+01)
number of electron 294.0000107 magnetization 13.2458979
augmentation part -2.8267317 magnetization 5.8473514
Broyden mixing:
rms(total) = 0.35692E+00 rms(broyden)= 0.35677E+00
rms(prec ) = 0.36834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6489
5.3368 2.7001 1.0607 1.0607 0.8640 0.8640 0.6112 0.6934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35241.35653666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.32962092
PAW double counting = 30082.05623334 -29414.22688441
entropy T*S EENTRO = -0.00802345
eigenvalues EBANDS = -1953.38034379
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.80926670 eV
energy without entropy = -377.80124325 energy(sigma->0) = -377.80659221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.7022197E+01 (-0.6467163E+00)
number of electron 294.0000106 magnetization 10.7225322
augmentation part -2.8534456 magnetization 4.6075341
Broyden mixing:
rms(total) = 0.29638E+00 rms(broyden)= 0.29629E+00
rms(prec ) = 0.30762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6129
5.8388 2.6957 1.0396 1.0396 0.9132 0.9132 0.8247 0.6385 0.6134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35221.63732703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.13489856
PAW double counting = 29758.11734576 -29090.09014238
entropy T*S EENTRO = 0.02973202
eigenvalues EBANDS = -1975.16263811
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.83146381 eV
energy without entropy = -384.86119583 energy(sigma->0) = -384.84137449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) :-0.3082291E+01 (-0.3243650E+00)
number of electron 294.0000106 magnetization 7.8872569
augmentation part -2.8725199 magnetization 2.2617476
Broyden mixing:
rms(total) = 0.22020E+00 rms(broyden)= 0.22017E+00
rms(prec ) = 0.23047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8145
7.8534 2.6511 1.3134 1.3134 1.0564 1.0564 0.9218 0.7190 0.6062 0.6538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35210.70572992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.86426823
PAW double counting = 29625.40498790 -28957.33213453
entropy T*S EENTRO = -0.02113772
eigenvalues EBANDS = -1986.90067630
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.91375499 eV
energy without entropy = -387.89261727 energy(sigma->0) = -387.90670909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) :-0.2942770E+01 (-0.3621369E+00)
number of electron 294.0000105 magnetization 7.5819065
augmentation part -2.8799816 magnetization 4.2743440
Broyden mixing:
rms(total) = 0.24974E+00 rms(broyden)= 0.24968E+00
rms(prec ) = 0.25764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
7.9040 2.6451 1.3173 1.3173 1.0676 1.0676 0.9315 0.7057 0.6053 0.6661
0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35197.98504361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.58299832
PAW double counting = 29421.32900421 -28753.24021161
entropy T*S EENTRO = -0.02176543
eigenvalues EBANDS = -2000.29817408
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.85652484 eV
energy without entropy = -390.83475942 energy(sigma->0) = -390.84926970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) :-0.2591765E+00 (-0.2667787E-01)
number of electron 294.0000106 magnetization 7.6352933
augmentation part -2.8778139 magnetization 4.6310257
Broyden mixing:
rms(total) = 0.25674E+00 rms(broyden)= 0.25673E+00
rms(prec ) = 0.26470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
7.9007 2.6438 1.3152 1.3152 1.0680 1.0680 0.9407 0.6829 0.6829 0.6053
0.2207 0.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35197.46800392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.43878833
PAW double counting = 29415.75987123 -28747.67011638
entropy T*S EENTRO = -0.01307364
eigenvalues EBANDS = -2000.93983429
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11570131 eV
energy without entropy = -391.10262767 energy(sigma->0) = -391.11134343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) : 0.9835181E-01 (-0.2558173E-02)
number of electron 294.0000106 magnetization 7.8755878
augmentation part -2.8762979 magnetization 4.7678520
Broyden mixing:
rms(total) = 0.25415E+00 rms(broyden)= 0.25415E+00
rms(prec ) = 0.26177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
8.0313 2.6120 0.7382 1.3216 1.3216 1.0664 1.0664 0.9865 0.7277 0.6666
0.6038 0.3743 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35197.44954782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.47780966
PAW double counting = 29418.56885392 -28750.47874570
entropy T*S EENTRO = -0.01678240
eigenvalues EBANDS = -2000.89560451
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.01734950 eV
energy without entropy = -391.00056709 energy(sigma->0) = -391.01175536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) : 0.9026944E+00 (-0.1666512E+00)
number of electron 294.0000106 magnetization 7.9076107
augmentation part -2.8721488 magnetization 3.8754328
Broyden mixing:
rms(total) = 0.21581E+00 rms(broyden)= 0.21578E+00
rms(prec ) = 0.22108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
8.6359 2.5178 1.2591 1.5400 1.5400 1.0589 1.0589 0.6193 0.6193 0.8061
0.7014 0.7014 0.6041 0.4861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35197.12855203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.92755053
PAW double counting = 29450.62841501 -28782.56164218
entropy T*S EENTRO = -0.00407290
eigenvalues EBANDS = -2000.75302084
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.11465506 eV
energy without entropy = -390.11058216 energy(sigma->0) = -390.11329743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.1508285E+01 (-0.3396198E+00)
number of electron 294.0000107 magnetization 8.6905141
augmentation part -2.8700300 magnetization 4.2341394
Broyden mixing:
rms(total) = 0.21352E+00 rms(broyden)= 0.21351E+00
rms(prec ) = 0.21899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
8.9580 1.8089 2.3385 1.6194 1.6194 0.9991 0.9991 0.7996 0.7996 0.9525
0.7081 0.6794 0.6076 0.4605 0.4605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35195.21747483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.94904847
PAW double counting = 29479.77639460 -28811.78509636
entropy T*S EENTRO = 0.01182786
eigenvalues EBANDS = -2002.11773738
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.60637029 eV
energy without entropy = -388.61819815 energy(sigma->0) = -388.61031291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) : 0.4591541E+01 (-0.5034463E+00)
number of electron 294.0000107 magnetization 9.2507517
augmentation part -2.8700594 magnetization 4.1145163
Broyden mixing:
rms(total) = 0.28244E+00 rms(broyden)= 0.28243E+00
rms(prec ) = 0.29175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
8.8613 2.0716 2.3753 1.5658 1.5658 1.0003 1.0003 0.9623 0.7719 0.7719
0.7294 0.6726 0.6050 0.4619 0.4136 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35195.03929000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.54242011
PAW double counting = 29569.54658570 -28901.62504916
entropy T*S EENTRO = -0.01903831
eigenvalues EBANDS = -2001.19712516
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.01482946 eV
energy without entropy = -383.99579115 energy(sigma->0) = -384.00848336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.2241328E+01 (-0.1120838E+00)
number of electron 294.0000107 magnetization 9.4099148
augmentation part -2.8780281 magnetization 3.7724434
Broyden mixing:
rms(total) = 0.30838E+00 rms(broyden)= 0.30838E+00
rms(prec ) = 0.31981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
8.8375 2.2237 2.3888 1.5602 1.5602 0.9711 0.9711 0.9769 0.7054 0.7054
0.7253 0.6701 0.6041 0.4708 0.4708 0.4830 0.4830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35194.88504175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.29403815
PAW double counting = 29598.15393184 -28930.24024612
entropy T*S EENTRO = -0.02189082
eigenvalues EBANDS = -2000.85096033
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.77350168 eV
energy without entropy = -381.75161085 energy(sigma->0) = -381.76620474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 5013
total energy-change (2. order) : 0.3989589E+00 (-0.8755541E-02)
number of electron 294.0000107 magnetization 9.0931841
augmentation part -2.8770283 magnetization 3.3205233
Broyden mixing:
rms(total) = 0.31371E+00 rms(broyden)= 0.31371E+00
rms(prec ) = 0.32531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
8.8647 2.1560 2.3871 1.5631 1.5631 0.9713 0.9713 0.9768 0.6925 0.6925
0.5332 0.5332 0.7336 0.6643 0.6050 0.4788 0.4788 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35194.89138960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.60828425
PAW double counting = 29594.78940672 -28926.86904820
entropy T*S EENTRO = -0.01738728
eigenvalues EBANDS = -2000.77107603
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.37454277 eV
energy without entropy = -381.35715549 energy(sigma->0) = -381.36874701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.9195962E+00 (-0.9582263E-02)
number of electron 294.0000107 magnetization 8.3612436
augmentation part -2.8814323 magnetization 2.8200709
Broyden mixing:
rms(total) = 0.29915E+00 rms(broyden)= 0.29915E+00
rms(prec ) = 0.31043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
9.1837 2.3143 1.4258 1.4258 1.6619 1.6619 0.8441 0.8441 0.9840 0.9840
0.9644 0.7217 0.7217 0.7293 0.6576 0.6036 0.4806 0.4806 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35194.72585944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.84276254
PAW double counting = 29598.21389802 -28930.29473874
entropy T*S EENTRO = -0.02365687
eigenvalues EBANDS = -2001.08321180
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29413893 eV
energy without entropy = -382.27048207 energy(sigma->0) = -382.28625331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4131
total energy-change (2. order) :-0.1632468E+01 (-0.4313982E-01)
number of electron 294.0000107 magnetization 7.6415633
augmentation part -2.8886035 magnetization 2.6757533
Broyden mixing:
rms(total) = 0.27657E+00 rms(broyden)= 0.27657E+00
rms(prec ) = 0.28676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
9.6491 1.6185 1.6185 2.2444 1.9552 1.9552 0.9217 0.9217 1.0333 1.0333
0.8535 0.8535 0.8811 0.7395 0.6499 0.6046 0.5047 0.5047 0.4813 0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35194.38416140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.56014945
PAW double counting = 29602.14129651 -28934.22643867
entropy T*S EENTRO = -0.01235729
eigenvalues EBANDS = -2001.78176294
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.92660697 eV
energy without entropy = -383.91424968 energy(sigma->0) = -383.92248787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.9179136E+00 (-0.3146069E-01)
number of electron 294.0000106 magnetization 6.1820491
augmentation part -2.8892886 magnetization 1.5639086
Broyden mixing:
rms(total) = 0.25982E+00 rms(broyden)= 0.25982E+00
rms(prec ) = 0.27065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
10.8793 2.3047 2.3047 2.1738 1.6072 1.6072 0.8783 0.8783 1.0829 1.0829
1.0487 0.8972 0.8972 0.7249 0.7249 0.5115 0.5115 0.6106 0.6106 0.5190
0.5190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35193.69127099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.87052836
PAW double counting = 29587.78675041 -28919.87468961
entropy T*S EENTRO = 0.00593017
eigenvalues EBANDS = -2002.71843626
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.84452057 eV
energy without entropy = -384.85045074 energy(sigma->0) = -384.84649730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.2486475E+01 (-0.1250925E+00)
number of electron 294.0000106 magnetization 5.9229801
augmentation part -2.8978381 magnetization 2.1206156
Broyden mixing:
rms(total) = 0.23930E+00 rms(broyden)= 0.23929E+00
rms(prec ) = 0.25307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
11.0348 2.3304 2.3304 1.6051 1.6051 2.1888 0.9543 0.9543 1.0887 1.0887
1.0407 0.8254 0.8254 0.6608 0.6608 0.5104 0.5104 0.6749 0.6749 0.6130
0.4878 0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35193.96694014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.03212175
PAW double counting = 29553.00589349 -28885.08589116
entropy T*S EENTRO = 0.00650380
eigenvalues EBANDS = -2003.09935067
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.33099558 eV
energy without entropy = -387.33749938 energy(sigma->0) = -387.33316351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4500
total energy-change (2. order) :-0.4512148E+00 (-0.2281374E-01)
number of electron 294.0000106 magnetization 5.5594479
augmentation part -2.8930688 magnetization 1.9596863
Broyden mixing:
rms(total) = 0.23141E+00 rms(broyden)= 0.23141E+00
rms(prec ) = 0.24352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
11.0828 2.3260 2.3260 2.2416 1.5962 1.5962 1.0533 1.0533 1.1039 1.1039
0.9764 0.8969 0.8969 0.6484 0.6484 0.6845 0.6845 0.5182 0.5182 0.5973
0.5695 0.4967 0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35194.07875968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.74619193
PAW double counting = 29538.04151008 -28870.11476199
entropy T*S EENTRO = 0.00657812
eigenvalues EBANDS = -2003.15963621
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.78221038 eV
energy without entropy = -387.78878851 energy(sigma->0) = -387.78440309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3969
total energy-change (2. order) :-0.7430946E+00 (-0.4196284E-01)
number of electron 294.0000106 magnetization 5.5576782
augmentation part -2.8965728 magnetization 2.3574482
Broyden mixing:
rms(total) = 0.24356E+00 rms(broyden)= 0.24356E+00
rms(prec ) = 0.25623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
11.1182 2.3342 2.3342 1.5925 1.5925 2.2412 1.0591 1.0591 1.1070 1.1070
0.9709 0.8936 0.8936 0.6480 0.6480 0.6825 0.6825 0.5201 0.5201 0.6032
0.5644 0.4963 0.4963 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35193.98939584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.30350345
PAW double counting = 29507.85417468 -28839.92156650
entropy T*S EENTRO = -0.00917369
eigenvalues EBANDS = -2003.53951440
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.52530494 eV
energy without entropy = -388.51613125 energy(sigma->0) = -388.52224704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) :-0.5842149E-03 (-0.1788175E-02)
number of electron 294.0000106 magnetization 5.5584281
augmentation part -2.8930028 magnetization 2.3622204
Broyden mixing:
rms(total) = 0.24050E+00 rms(broyden)= 0.24050E+00
rms(prec ) = 0.25323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
11.1172 2.3284 2.3284 1.5936 1.5936 2.2455 1.0545 1.0545 1.1033 1.1033
0.9699 0.8858 0.8858 0.6479 0.6479 0.5220 0.5220 0.6786 0.6875 0.6028
0.5566 0.4894 0.4894 0.0147 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35193.98827717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.30392730
PAW double counting = 29507.72554834 -28839.79290076
entropy T*S EENTRO = -0.00922198
eigenvalues EBANDS = -2003.54163224
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.52588915 eV
energy without entropy = -388.51666717 energy(sigma->0) = -388.52281516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) : 0.2436658E-01 (-0.2025340E-03)
number of electron 294.0000106 magnetization 5.5651576
augmentation part -2.8937376 magnetization 2.3527079
Broyden mixing:
rms(total) = 0.23989E+00 rms(broyden)= 0.23989E+00
rms(prec ) = 0.25252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
11.1312 2.3645 2.3645 2.2643 1.5974 1.5974 1.0419 1.0419 1.0965 1.0965
0.9280 0.9280 0.9170 0.7048 0.7048 0.7425 0.5144 0.5144 0.6610 0.6132
0.5454 0.5022 0.5022 0.2036 0.2036 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35194.06716502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.32005727
PAW double counting = 29513.51719512 -28845.58773288
entropy T*S EENTRO = -0.00875408
eigenvalues EBANDS = -2003.45179035
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.50152257 eV
energy without entropy = -388.49276849 energy(sigma->0) = -388.49860455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) : 0.1527583E+00 (-0.2583429E-02)
number of electron 294.0000106 magnetization 5.6181545
augmentation part -2.8972954 magnetization 2.3828612
Broyden mixing:
rms(total) = 0.24749E+00 rms(broyden)= 0.24749E+00
rms(prec ) = 0.26003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
11.0692 2.3253 2.2649 2.2649 1.6076 1.6076 1.0546 1.0546 1.1418 1.1418
0.8528 0.8528 0.9513 0.9513 0.8670 0.7206 0.6342 0.6342 0.6223 0.6223
0.4946 0.4946 0.4792 0.4792 0.3646 0.3646 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35194.18197140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.43656175
PAW double counting = 29544.63632595 -28876.72161832
entropy T*S EENTRO = -0.00766477
eigenvalues EBANDS = -2003.28706482
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.34876425 eV
energy without entropy = -388.34109948 energy(sigma->0) = -388.34620933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) : 0.3398809E+00 (-0.1964323E-01)
number of electron 294.0000106 magnetization 5.3739024
augmentation part -2.9066814 magnetization 2.1658663
Broyden mixing:
rms(total) = 0.31435E+00 rms(broyden)= 0.31435E+00
rms(prec ) = 0.32574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
11.0552 2.3553 2.1440 2.1440 1.6010 1.6010 1.2659 1.2659 0.9951 0.9951
1.1279 1.1279 0.8389 0.8389 0.8708 0.7260 0.7260 0.7435 0.5003 0.5003
0.6302 0.6182 0.4935 0.5010 0.5010 0.3805 0.3805 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35194.03167169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.70581478
PAW double counting = 29655.45524846 -28987.57679636
entropy T*S EENTRO = -0.00673355
eigenvalues EBANDS = -2003.33141236
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.00888335 eV
energy without entropy = -388.00214980 energy(sigma->0) = -388.00663883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4095
total energy-change (2. order) : 0.1615896E+00 (-0.3026800E-01)
number of electron 294.0000105 magnetization 4.9877846
augmentation part -2.9286697 magnetization 1.9815585
Broyden mixing:
rms(total) = 0.45127E+00 rms(broyden)= 0.45126E+00
rms(prec ) = 0.46272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
11.1321 2.2211 2.2211 2.3406 1.5915 1.5915 1.6194 1.6194 1.0386 1.0386
1.0889 1.0889 0.9945 0.9945 0.7826 0.7826 0.8421 0.7574 0.5047 0.5047
0.6040 0.6040 0.6177 0.6177 0.4969 0.4969 0.3803 0.3803 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35194.56318503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.90254124
PAW double counting = 29846.72415868 -29178.90344543
entropy T*S EENTRO = -0.00975573
eigenvalues EBANDS = -2002.77427483
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.84729373 eV
energy without entropy = -387.83753800 energy(sigma->0) = -387.84404182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) :-0.6771959E+00 (-0.3087321E-01)
number of electron 294.0000105 magnetization 4.8373038
augmentation part -2.9520950 magnetization 2.0108943
Broyden mixing:
rms(total) = 0.58229E+00 rms(broyden)= 0.58228E+00
rms(prec ) = 0.59344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
11.2170 2.7003 2.7003 2.2856 1.5958 1.5958 1.6993 1.6993 1.1412 1.1412
1.0983 1.0983 1.0253 1.0253 0.8076 0.8076 0.8486 0.7708 0.6696 0.6696
0.5001 0.5001 0.6302 0.6088 0.5233 0.5035 0.5035 0.3779 0.3779 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35196.40491898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.47957971
PAW double counting = 30061.17085992 -29393.40271238
entropy T*S EENTRO = -0.00732894
eigenvalues EBANDS = -2001.13663634
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.52448964 eV
energy without entropy = -388.51716070 energy(sigma->0) = -388.52204666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) :-0.1948726E+00 (-0.4388557E-01)
number of electron 294.0000105 magnetization 4.8516110
augmentation part -2.9803561 magnetization 2.0551494
Broyden mixing:
rms(total) = 0.78943E+00 rms(broyden)= 0.78942E+00
rms(prec ) = 0.80074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
11.1217 3.7248 3.7248 2.3180 1.6002 1.6002 1.8842 1.8842 1.1503 1.1503
1.0928 1.0928 0.9519 0.9519 0.8297 0.8297 0.7904 0.7904 0.8053 0.8053
0.5031 0.5031 0.6232 0.6232 0.5580 0.5580 0.5043 0.5043 0.3773 0.3773
0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35198.81919944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.51042567
PAW double counting = 30430.31977466 -29762.64647881
entropy T*S EENTRO = -0.00478392
eigenvalues EBANDS = -1998.85576773
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.71936220 eV
energy without entropy = -388.71457829 energy(sigma->0) = -388.71776756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.4885183E+00 (-0.9211692E-01)
number of electron 294.0000105 magnetization 4.4068485
augmentation part -3.0211861 magnetization 1.4895395
Broyden mixing:
rms(total) = 0.11835E+01 rms(broyden)= 0.11835E+01
rms(prec ) = 0.11964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
11.2115 3.9915 3.9915 2.3796 1.6004 1.6004 1.9606 1.9606 1.1477 1.1477
1.1186 1.1186 0.8708 0.8708 0.8816 0.8816 0.8037 0.8037 0.8610 0.7710
0.6325 0.6325 0.5025 0.5025 0.6192 0.6192 0.5136 0.4998 0.4998 0.3773
0.3773 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35202.31181519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.20571698
PAW double counting = 31211.93762839 -30544.42382180
entropy T*S EENTRO = -0.00441147
eigenvalues EBANDS = -1995.41080821
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.23084394 eV
energy without entropy = -388.22643248 energy(sigma->0) = -388.22937346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4329
total energy-change (2. order) :-0.3098092E+00 (-0.3321572E-01)
number of electron 294.0000105 magnetization 4.2601030
augmentation part -3.0526239 magnetization 1.4167056
Broyden mixing:
rms(total) = 0.14605E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
11.2386 4.1702 4.1702 2.3996 1.6006 1.6006 1.8932 1.8932 1.1737 1.1737
1.1382 1.1382 0.8947 0.8947 0.7981 0.7981 0.8742 0.8742 0.8075 0.8075
0.7005 0.7005 0.5024 0.5024 0.6227 0.6227 0.5450 0.5450 0.5048 0.5048
0.3773 0.3773 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35204.63225841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.25420794
PAW double counting = 31793.05819361 -31125.64448418
entropy T*S EENTRO = 0.00019198
eigenvalues EBANDS = -1993.35317148
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.54065317 eV
energy without entropy = -388.54084515 energy(sigma->0) = -388.54071717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) :-0.4129207E+00 (-0.5566204E-02)
number of electron 294.0000105 magnetization 4.1566911
augmentation part -3.0568399 magnetization 1.3921594
Broyden mixing:
rms(total) = 0.14866E+01 rms(broyden)= 0.14866E+01
rms(prec ) = 0.15018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
11.2732 4.4348 4.4348 2.4037 1.6011 1.6011 1.8778 1.8778 1.2050 1.2050
0.9924 0.9924 1.1297 1.1297 0.8288 0.8288 0.7713 0.7713 0.8602 0.8602
0.3773 0.3773 0.8435 0.8070 0.5031 0.5031 0.6003 0.6003 0.6202 0.6202
0.4991 0.4991 0.5054 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35205.22558915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.98543550
PAW double counting = 31858.62100532 -31191.22282204
entropy T*S EENTRO = 0.00246915
eigenvalues EBANDS = -1992.89074003
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.95357387 eV
energy without entropy = -388.95604302 energy(sigma->0) = -388.95439692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.4502424E+00 (-0.5523746E-02)
number of electron 294.0000105 magnetization 3.4415182
augmentation part -3.0619199 magnetization 0.7261505
Broyden mixing:
rms(total) = 0.15283E+01 rms(broyden)= 0.15283E+01
rms(prec ) = 0.15435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
11.5200 5.5379 5.5379 1.6013 1.6013 2.3291 1.9690 1.9690 1.4369 1.4369
1.1096 1.1096 1.1442 1.1442 0.8650 0.8650 0.3773 0.3773 0.9479 0.9479
0.7919 0.7919 0.8832 0.7153 0.7153 0.7424 0.5026 0.5026 0.6239 0.6239
0.5032 0.5032 0.5474 0.5474 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23376.74080946
-Hartree energ DENC = -35205.96196045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.70793946
PAW double counting = 31948.59013892 -31281.21079988
entropy T*S EENTRO = 0.00410048
eigenvalues EBANDS = -1992.30990219
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.40381630 eV
energy without entropy = -389.40791678 energy(sigma->0) = -389.40518312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------