iterations/neb0_image09_iter27_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 14:13:08
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 = 200
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 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 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
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.352 0.659 0.518- 76 1.62 43 1.68 80 1.68 74 1.72 78 1.80
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.465 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.541 0.436- 43 1.61 6 2.37 27 2.38 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.38 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.36 20 2.38 40 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.592 0.663 0.743- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.334 0.593 0.523- 26 1.61 11 1.68
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.781- 63 0.99 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.108 0.626 0.705- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.953 0.622 0.534- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.753 0.649- 79 0.95
74 0.445 0.689 0.644- 42 1.68 11 1.72
75 0.789 0.681 0.721- 42 1.60
76 0.264 0.682 0.393- 11 1.62
77 0.542 0.680 0.881- 42 1.60
78 0.139 0.663 0.587- 11 1.80
79 0.436 0.790 0.661- 73 0.95
80 0.553 0.658 0.455- 11 1.68
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 .
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)
0.849541670 0.308031300 0.062431600
0.850205150 0.385356420 0.444318540
0.099505590 0.307693420 0.192455040
0.099615850 0.383654290 0.317609700
0.860233100 0.543005180 0.439715640
0.103075070 0.537747380 0.304676790
0.847047920 0.459171650 0.066677000
0.845931790 0.230065470 0.442248680
0.099291420 0.458714770 0.192197920
0.095664580 0.229263510 0.313602330
0.351751710 0.658774990 0.517566400
0.850202220 0.308305430 0.565084430
0.849356640 0.384785590 0.939004840
0.099827990 0.309677470 0.694773530
0.100597850 0.388296640 0.813200430
0.852410340 0.537559050 0.950958520
0.103949860 0.543039500 0.820772590
0.851242060 0.464508620 0.559895520
0.845959320 0.229340240 0.942553230
0.101309620 0.466504540 0.690099290
0.096149500 0.230556540 0.814889070
0.349634410 0.308042700 0.062552770
0.350228670 0.384779540 0.443324930
0.599658950 0.308289100 0.192436010
0.600772980 0.384221850 0.318039720
0.350770250 0.541241760 0.436101890
0.606963230 0.542277430 0.312452480
0.354289010 0.458997630 0.069107710
0.345493230 0.229686800 0.442132420
0.602477080 0.461450660 0.199974870
0.595784810 0.229826150 0.313861290
0.349088150 0.307891120 0.564802670
0.351379640 0.384947560 0.939751940
0.599500520 0.308783210 0.693544270
0.600277860 0.386939380 0.812031000
0.354297610 0.537149040 0.953575410
0.601115350 0.541428340 0.819001980
0.351721010 0.463576460 0.560427620
0.346192500 0.229343600 0.942691630
0.601637210 0.465048590 0.690729040
0.595997520 0.230053990 0.814588050
0.591592810 0.662848380 0.743184310
0.333870750 0.592682850 0.523338320
0.113163040 0.589494070 0.208416620
0.334849820 0.178088030 0.540272080
0.084557190 0.177512740 0.215907430
0.363673220 0.589545460 0.046705490
0.109216340 0.604449580 0.780888650
0.334865630 0.177841020 0.041063690
0.085000560 0.180032340 0.713798970
0.873879760 0.591044640 0.540237610
0.616757460 0.591479760 0.209665480
0.834598980 0.178598370 0.540733430
0.585046130 0.178162630 0.215887520
0.861551180 0.590186190 0.043672150
0.596187180 0.596954060 0.743156990
0.834876440 0.177835140 0.040897140
0.584745200 0.179262590 0.714248340
0.013165550 0.594391200 0.149022070
0.933723400 0.175356100 0.600957210
0.183554290 0.173968430 0.155808500
0.263493910 0.594165680 0.106947550
0.107871260 0.626251110 0.705224070
0.933860270 0.174166650 0.100987370
0.184552800 0.176144550 0.654111530
0.952548310 0.621778290 0.534109180
0.515324170 0.595647430 0.151006480
0.433825870 0.174742590 0.600539070
0.684002250 0.174519160 0.155770630
0.763312720 0.594441510 0.105551370
0.433856430 0.174335460 0.101190320
0.684077020 0.175715780 0.654259020
0.441397580 0.752755780 0.648671270
0.445435610 0.688557660 0.644249800
0.789256620 0.680521810 0.720922100
0.263801820 0.682005850 0.392526050
0.542148080 0.679984390 0.880813710
0.139053920 0.663010790 0.587032490
0.436165030 0.789956380 0.661189950
0.553034860 0.657972960 0.455428600
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
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 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
0.065247746 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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 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 = 42 16 15 1 6
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 = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-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 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84954167 0.30803130 0.06243160
0.85020515 0.38535642 0.44431854
0.09950559 0.30769342 0.19245504
0.09961585 0.38365429 0.31760970
0.86023310 0.54300518 0.43971564
0.10307507 0.53774738 0.30467679
0.84704792 0.45917165 0.06667700
0.84593179 0.23006547 0.44224868
0.09929142 0.45871477 0.19219792
0.09566458 0.22926351 0.31360233
0.35175171 0.65877499 0.51756640
0.85020222 0.30830543 0.56508443
0.84935664 0.38478559 0.93900484
0.09982799 0.30967747 0.69477353
0.10059785 0.38829664 0.81320043
0.85241034 0.53755905 0.95095852
0.10394986 0.54303950 0.82077259
0.85124206 0.46450862 0.55989552
0.84595932 0.22934024 0.94255323
0.10130962 0.46650454 0.69009929
0.09614950 0.23055654 0.81488907
0.34963441 0.30804270 0.06255277
0.35022867 0.38477954 0.44332493
0.59965895 0.30828910 0.19243601
0.60077298 0.38422185 0.31803972
0.35077025 0.54124176 0.43610189
0.60696323 0.54227743 0.31245248
0.35428901 0.45899763 0.06910771
0.34549323 0.22968680 0.44213242
0.60247708 0.46145066 0.19997487
0.59578481 0.22982615 0.31386129
0.34908815 0.30789112 0.56480267
0.35137964 0.38494756 0.93975194
0.59950052 0.30878321 0.69354427
0.60027786 0.38693938 0.81203100
0.35429761 0.53714904 0.95357541
0.60111535 0.54142834 0.81900198
0.35172101 0.46357646 0.56042762
0.34619250 0.22934360 0.94269163
0.60163721 0.46504859 0.69072904
0.59599752 0.23005399 0.81458805
0.59159281 0.66284838 0.74318431
0.33387075 0.59268285 0.52333832
0.11316304 0.58949407 0.20841662
0.33484982 0.17808803 0.54027208
0.08455719 0.17751274 0.21590743
0.36367322 0.58954546 0.04670549
0.10921634 0.60444958 0.78088865
0.33486563 0.17784102 0.04106369
0.08500056 0.18003234 0.71379897
0.87387976 0.59104464 0.54023761
0.61675746 0.59147976 0.20966548
0.83459898 0.17859837 0.54073343
0.58504613 0.17816263 0.21588752
0.86155118 0.59018619 0.04367215
0.59618718 0.59695406 0.74315699
0.83487644 0.17783514 0.04089714
0.58474520 0.17926259 0.71424834
0.01316555 0.59439120 0.14902207
0.93372340 0.17535610 0.60095721
0.18355429 0.17396843 0.15580850
0.26349391 0.59416568 0.10694755
0.10787126 0.62625111 0.70522407
0.93386027 0.17416665 0.10098737
0.18455280 0.17614455 0.65411153
0.95254831 0.62177829 0.53410918
0.51532417 0.59564743 0.15100648
0.43382587 0.17474259 0.60053907
0.68400225 0.17451916 0.15577063
0.76331272 0.59444151 0.10555137
0.43385643 0.17433546 0.10119032
0.68407702 0.17571578 0.65425902
0.44139758 0.75275578 0.64867127
0.44543561 0.68855766 0.64424980
0.78925662 0.68052181 0.72092210
0.26380182 0.68200585 0.39252605
0.54214808 0.67998439 0.88081371
0.13905392 0.66301079 0.58703249
0.43616503 0.78995638 0.66118995
0.55303486 0.65797296 0.45542860
position of ions in cartesian coordinates (Angst):
6.51012277 7.80126231 0.67658748
6.51520708 9.75961376 4.81519554
0.76252129 7.79270509 2.08568531
0.76336622 9.71650528 3.44201890
6.59205227 13.75225779 4.76531272
0.78987457 13.61909770 3.30186159
6.49101292 11.62907304 0.72259599
6.48245990 5.82668411 4.79276393
0.76088008 11.61750201 2.08289883
0.73308724 5.80637351 3.39858999
2.69550853 16.68426715 5.60900164
6.51518463 7.80820498 6.12396689
6.50870487 9.74515681 10.17623959
0.76499187 7.84295354 7.52944139
0.77089138 9.83407836 8.81286449
6.53210568 13.61432801 10.30578473
0.79657817 13.75312698 8.89492596
6.52315303 11.76423821 6.06773332
6.48267087 5.80831679 10.21469442
0.77634575 11.81478728 7.47878543
0.73680323 5.83912104 8.83116472
2.67928345 7.80155103 0.67790063
2.68383732 9.74500359 4.80442753
4.59524650 7.80779140 2.08547907
4.60378342 9.73087942 3.44667914
2.68798750 13.70759706 4.72614957
4.65121993 13.73382665 3.38612876
2.71495211 11.62466578 0.74893822
2.64754917 5.81709383 4.79150399
4.61684211 11.68679171 2.16717966
4.56555858 5.82062304 3.40139640
2.67509740 7.79771208 6.12091338
2.69265732 9.74925889 10.18433611
4.59403243 7.82030533 7.51611958
4.59998927 9.79970413 8.80019108
2.71501802 13.60394402 10.33414465
4.60640704 13.71232242 8.87573740
2.69527327 11.74063014 6.07349983
2.65290775 5.80840188 10.21619429
4.61040610 11.77791360 7.48561020
4.56718860 5.82639336 8.82790249
4.53343486 16.78743064 8.05408160
2.55848494 15.01040440 5.67155344
0.86717969 14.92964472 2.25866510
2.56598766 4.51029307 5.85506900
0.64797020 4.49572316 2.33984495
2.78686425 14.93094623 0.50615954
0.83693574 15.30841095 8.46269333
2.56610881 4.50403724 0.44501789
0.65136779 4.55953505 7.73562503
6.69662799 14.96891476 5.85469544
4.72627409 14.97993470 2.27219932
6.39561544 4.52321804 5.86006877
4.48326700 4.51218240 2.33962918
6.60215285 14.94717349 0.47328644
4.56864198 15.11857791 8.05378552
6.39774165 4.50388832 0.44321294
4.48096094 4.54004021 7.74049497
0.10088893 15.05367041 1.61499092
7.15521579 4.44110366 6.51272953
1.40659488 4.40595925 1.68853722
2.01918018 15.04795884 1.15901841
0.82662825 15.86056086 7.64269660
7.15626464 4.41097941 1.09442639
1.41424656 4.46107210 7.08877672
7.29947295 15.74728133 5.78828005
3.94898065 15.08548594 1.63649649
3.32445102 4.42556578 6.50819804
5.24157764 4.41990715 1.68812682
5.84934170 15.05494457 1.14388764
3.32468521 4.41525473 1.09662581
5.24215061 4.45021299 7.09037511
3.38247380 19.06444344 7.02981921
3.41341762 17.43854901 6.98190259
6.04815240 17.23503146 7.81282024
2.02153973 17.27261656 4.25390686
4.15453495 17.22142066 9.54560719
1.06558409 16.79154387 6.36182372
3.34237624 20.00659327 7.16548740
4.23796144 16.66395478 4.93559815
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. 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 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4213 (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 : 1704
total energy-change (2. order) : 0.2098384E+04 (-0.1161304E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38365.04706309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36491819
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00104893
eigenvalues EBANDS = -540.26501162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.38358161 eV
energy without entropy = 2098.38463054 energy(sigma->0) = 2098.38393126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240951E+04 (-0.2151355E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38365.04706309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36491819
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01604152
eigenvalues EBANDS = -2781.23355022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.56786653 eV
energy without entropy = -142.58390806 energy(sigma->0) = -142.57321371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3239470E+03 (-0.3205924E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38365.04706309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36491819
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01480955
eigenvalues EBANDS = -3105.14973409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.51490148 eV
energy without entropy = -466.50009192 energy(sigma->0) = -466.50996496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1275260E+02 (-0.1270460E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38365.04706309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36491819
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01658976
eigenvalues EBANDS = -3117.90055264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.26750024 eV
energy without entropy = -479.25091048 energy(sigma->0) = -479.26197032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4578068E+00 (-0.4575898E+00)
number of electron 325.9999815 magnetization
augmentation part 12.2211653 magnetization
Broyden mixing:
rms(total) = 0.42787E+01 rms(broyden)= 0.42754E+01
rms(prec ) = 0.44626E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38365.04706309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36491819
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01663421
eigenvalues EBANDS = -3118.35831500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.72530704 eV
energy without entropy = -479.70867283 energy(sigma->0) = -479.71976231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3257357E+02 (-0.1429060E+02)
number of electron 325.9999850 magnetization
augmentation part 9.4653585 magnetization
Broyden mixing:
rms(total) = 0.27154E+01 rms(broyden)= 0.27135E+01
rms(prec ) = 0.27754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38771.42182027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.64143157
PAW double counting = 19911.67672629 -19242.72216767
entropy T*S EENTRO = 0.00822925
eigenvalues EBANDS = -2699.46043992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15173237 eV
energy without entropy = -447.15996162 energy(sigma->0) = -447.15447545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1778861E+01 (-0.7239157E+01)
number of electron 325.9999855 magnetization
augmentation part 9.1197178 magnetization
Broyden mixing:
rms(total) = 0.13631E+01 rms(broyden)= 0.13613E+01
rms(prec ) = 0.14300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9964
1.1979 0.7948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38826.88829705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.68516956
PAW double counting = 26921.42658629 -26252.52900399
entropy T*S EENTRO = -0.01431292
eigenvalues EBANDS = -2649.73704379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.93059351 eV
energy without entropy = -448.91628059 energy(sigma->0) = -448.92582254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.2619401E+01 (-0.7841223E+00)
number of electron 325.9999854 magnetization
augmentation part 9.0706226 magnetization
Broyden mixing:
rms(total) = 0.91778E+00 rms(broyden)= 0.91575E+00
rms(prec ) = 0.98166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0376
1.3988 1.1939 0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38835.48035699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.25228577
PAW double counting = 30874.14246594 -30204.83716993
entropy T*S EENTRO = -0.01688282
eigenvalues EBANDS = -2641.49784236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.31119201 eV
energy without entropy = -446.29430919 energy(sigma->0) = -446.30556441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.5713145E+00 (-0.1852774E+01)
number of electron 325.9999853 magnetization
augmentation part 9.4250366 magnetization
Broyden mixing:
rms(total) = 0.51613E+00 rms(broyden)= 0.51277E+00
rms(prec ) = 0.59640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
2.2108 0.9669 0.9669 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38853.87513843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76090021
PAW double counting = 33084.56201233 -32415.10639498
entropy T*S EENTRO = -0.00657268
eigenvalues EBANDS = -2625.34362130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.88250647 eV
energy without entropy = -446.87593379 energy(sigma->0) = -446.88031558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.9621917E+00 (-0.7479768E-01)
number of electron 325.9999852 magnetization
augmentation part 9.2362392 magnetization
Broyden mixing:
rms(total) = 0.24084E+00 rms(broyden)= 0.23865E+00
rms(prec ) = 0.26141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
2.2803 1.0575 1.0575 0.9292 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38882.80892985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69866560
PAW double counting = 35039.11670314 -34369.91291341
entropy T*S EENTRO = -0.06232810
eigenvalues EBANDS = -2598.07782058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92031482 eV
energy without entropy = -445.85798671 energy(sigma->0) = -445.89953878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6160330E-01 (-0.1312234E+00)
number of electron 325.9999855 magnetization
augmentation part 9.3071252 magnetization
Broyden mixing:
rms(total) = 0.30055E+00 rms(broyden)= 0.29895E+00
rms(prec ) = 0.35288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.2643 1.5630 0.9497 0.9497 0.5345 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38887.58970720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16533991
PAW double counting = 35108.37815009 -34439.13121353
entropy T*S EENTRO = -0.03180973
eigenvalues EBANDS = -2593.89898604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98191811 eV
energy without entropy = -445.95010838 energy(sigma->0) = -445.97131487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3252638E-02 (-0.1744225E+00)
number of electron 325.9999853 magnetization
augmentation part 9.1322104 magnetization
Broyden mixing:
rms(total) = 0.35243E+00 rms(broyden)= 0.34985E+00
rms(prec ) = 0.39896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
2.3101 2.3101 0.9378 0.9378 0.9369 0.4940 0.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38886.20973820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29510113
PAW double counting = 35049.88190688 -34380.58361449
entropy T*S EENTRO = -0.04045635
eigenvalues EBANDS = -2595.45467810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98517075 eV
energy without entropy = -445.94471440 energy(sigma->0) = -445.97168530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.4432898E-01 (-0.2156672E+00)
number of electron 325.9999854 magnetization
augmentation part 9.3456037 magnetization
Broyden mixing:
rms(total) = 0.40493E+00 rms(broyden)= 0.40224E+00
rms(prec ) = 0.46694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
2.4078 2.4078 0.9491 0.9491 0.9003 0.6330 0.4483 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38884.81029686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06376738
PAW double counting = 34746.35446889 -34076.91531375
entropy T*S EENTRO = -0.00404521
eigenvalues EBANDS = -2596.84438856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02949973 eV
energy without entropy = -446.02545452 energy(sigma->0) = -446.02815132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1201618E+00 (-0.2510031E-01)
number of electron 325.9999853 magnetization
augmentation part 9.2599909 magnetization
Broyden mixing:
rms(total) = 0.73485E-01 rms(broyden)= 0.71472E-01
rms(prec ) = 0.84410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.5259 2.5259 1.0468 0.9883 0.9883 0.6439 0.6439 0.4579 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38883.88592016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15389874
PAW double counting = 34729.92840805 -34060.48405378
entropy T*S EENTRO = -0.07318273
eigenvalues EBANDS = -2597.67479642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90933792 eV
energy without entropy = -445.83615519 energy(sigma->0) = -445.88494368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6198861E-02 (-0.3572659E-02)
number of electron 325.9999853 magnetization
augmentation part 9.2442667 magnetization
Broyden mixing:
rms(total) = 0.23358E-01 rms(broyden)= 0.21650E-01
rms(prec ) = 0.25428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.6003 2.6003 1.1718 0.8974 0.8974 0.7443 0.7443 0.6197 0.4640 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38883.76065265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17629683
PAW double counting = 34708.26711457 -34038.81026011
entropy T*S EENTRO = -0.07897889
eigenvalues EBANDS = -2597.83536491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91553678 eV
energy without entropy = -445.83655789 energy(sigma->0) = -445.88921048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2721227E-02 (-0.3852630E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2388217 magnetization
Broyden mixing:
rms(total) = 0.23155E-01 rms(broyden)= 0.23013E-01
rms(prec ) = 0.26867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
2.7813 2.2271 1.7481 0.9767 0.9767 0.8884 0.6679 0.6679 0.5946 0.4501
0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38883.82424869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21851523
PAW double counting = 34679.05929836 -34009.59733826
entropy T*S EENTRO = -0.07846614
eigenvalues EBANDS = -2597.82232689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91825801 eV
energy without entropy = -445.83979186 energy(sigma->0) = -445.89210263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2374095E-02 (-0.1463026E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2302258 magnetization
Broyden mixing:
rms(total) = 0.41618E-01 rms(broyden)= 0.41564E-01
rms(prec ) = 0.48072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
2.9114 2.2393 2.0783 0.9506 0.9506 0.7432 0.7432 0.8520 0.6977 0.6162
0.4603 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38884.08656759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26338552
PAW double counting = 34686.79101274 -34017.33533594
entropy T*S EENTRO = -0.07816830
eigenvalues EBANDS = -2597.60126692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92063210 eV
energy without entropy = -445.84246381 energy(sigma->0) = -445.89457600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1374922E-02 (-0.2617304E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2461873 magnetization
Broyden mixing:
rms(total) = 0.20260E-01 rms(broyden)= 0.19834E-01
rms(prec ) = 0.23871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
3.1378 2.3930 2.0234 1.2254 0.8971 0.8971 0.7843 0.7843 0.8948 0.7333
0.7333 0.4584 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38883.91735063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25685176
PAW double counting = 34663.34464225 -33993.88659797
entropy T*S EENTRO = -0.07888083
eigenvalues EBANDS = -2597.76697998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92200702 eV
energy without entropy = -445.84312619 energy(sigma->0) = -445.89571341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2469170E-02 (-0.1275444E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2385915 magnetization
Broyden mixing:
rms(total) = 0.13254E-01 rms(broyden)= 0.13137E-01
rms(prec ) = 0.15318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
3.2273 2.5737 2.5737 1.1954 1.1954 0.9311 0.9311 0.7475 0.7475 0.8829
0.6745 0.6745 0.4595 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38883.43331609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25272815
PAW double counting = 34649.93049321 -33980.47265401
entropy T*S EENTRO = -0.07875710
eigenvalues EBANDS = -2598.24927875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92447619 eV
energy without entropy = -445.84571910 energy(sigma->0) = -445.89822383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2180438E-02 (-0.1034017E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2461066 magnetization
Broyden mixing:
rms(total) = 0.12385E-01 rms(broyden)= 0.12288E-01
rms(prec ) = 0.14507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
4.1113 2.5264 2.3612 1.9540 0.9560 0.9560 1.0326 1.0326 0.7372 0.7372
0.7210 0.7210 0.6386 0.4593 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38883.23821601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24934020
PAW double counting = 34656.40499637 -33986.94831722
entropy T*S EENTRO = -0.07848886
eigenvalues EBANDS = -2598.44227948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92665663 eV
energy without entropy = -445.84816777 energy(sigma->0) = -445.90049368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1028164E-02 (-0.3706206E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2422130 magnetization
Broyden mixing:
rms(total) = 0.39776E-02 rms(broyden)= 0.38673E-02
rms(prec ) = 0.44980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
4.8982 2.7375 2.1589 2.1589 1.2519 1.2519 0.9776 0.9776 0.7447 0.7447
0.9299 0.2945 0.4595 0.7032 0.7032 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38883.04632879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25080135
PAW double counting = 34654.98118122 -33985.52242856
entropy T*S EENTRO = -0.07854048
eigenvalues EBANDS = -2598.63867793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92768480 eV
energy without entropy = -445.84914432 energy(sigma->0) = -445.90150464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.6192906E-03 (-0.1936320E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2427496 magnetization
Broyden mixing:
rms(total) = 0.42721E-02 rms(broyden)= 0.42578E-02
rms(prec ) = 0.47913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
5.2685 2.9581 2.4046 1.5856 1.5856 1.2063 0.9619 0.9619 0.2945 0.7485
0.7485 0.4595 0.7976 0.7976 0.7229 0.7229 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38883.08572148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25632982
PAW double counting = 34663.24128512 -33993.78392078
entropy T*S EENTRO = -0.07871342
eigenvalues EBANDS = -2598.60387173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92830409 eV
energy without entropy = -445.84959066 energy(sigma->0) = -445.90206628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1666110E-03 (-0.2379423E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2428273 magnetization
Broyden mixing:
rms(total) = 0.41492E-02 rms(broyden)= 0.41486E-02
rms(prec ) = 0.47000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
6.2198 2.8474 2.1756 2.1756 1.5097 1.1804 1.1804 0.9670 0.9670 0.9589
0.9589 0.7460 0.7460 0.2945 0.4595 0.6937 0.6937 0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38883.03054407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25411148
PAW double counting = 34664.99740188 -33995.54044265
entropy T*S EENTRO = -0.07873765
eigenvalues EBANDS = -2598.65656807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92847070 eV
energy without entropy = -445.84973305 energy(sigma->0) = -445.90222481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1555994E-03 (-0.5135989E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2424895 magnetization
Broyden mixing:
rms(total) = 0.92039E-03 rms(broyden)= 0.89177E-03
rms(prec ) = 0.10390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
6.3862 3.0128 2.2670 2.2670 1.6145 1.0414 1.0414 1.0674 1.0674 0.9417
0.9417 0.7459 0.7459 0.2945 0.4595 0.7608 0.7608 0.7152 0.6376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38882.95939253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25169464
PAW double counting = 34662.88592924 -33993.42899392
entropy T*S EENTRO = -0.07875149
eigenvalues EBANDS = -2598.72542062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92862630 eV
energy without entropy = -445.84987481 energy(sigma->0) = -445.90237580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1067934E-03 (-0.1184426E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2419654 magnetization
Broyden mixing:
rms(total) = 0.12517E-02 rms(broyden)= 0.12391E-02
rms(prec ) = 0.14494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
7.0210 3.1432 2.5074 2.5074 1.1381 1.1381 1.3909 1.3219 0.9653 0.9653
0.2945 0.7450 0.7450 0.9168 0.9168 0.9671 0.4595 0.6970 0.6970 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38882.96445786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25269993
PAW double counting = 34664.76349733 -33995.30691876
entropy T*S EENTRO = -0.07872018
eigenvalues EBANDS = -2598.72114193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92873309 eV
energy without entropy = -445.85001291 energy(sigma->0) = -445.90249303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.7311327E-04 (-0.8826383E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2419954 magnetization
Broyden mixing:
rms(total) = 0.84230E-03 rms(broyden)= 0.84214E-03
rms(prec ) = 0.97327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
7.1630 3.2971 2.4846 2.4846 1.4633 1.1867 1.1867 1.0031 1.0031 0.9706
0.9706 0.9195 0.9195 0.7451 0.7451 0.2945 0.8881 0.4595 0.6944 0.6944
0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38882.95479793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25271703
PAW double counting = 34664.89834597 -33995.44141941
entropy T*S EENTRO = -0.07870118
eigenvalues EBANDS = -2598.73125907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92880620 eV
energy without entropy = -445.85010502 energy(sigma->0) = -445.90257248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1876041E-04 (-0.2300006E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2423259 magnetization
Broyden mixing:
rms(total) = 0.57300E-03 rms(broyden)= 0.56486E-03
rms(prec ) = 0.63787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
7.3935 3.2666 2.7450 2.4321 1.7388 1.7388 1.0723 1.0723 1.1220 1.1220
0.9635 0.9635 0.9599 0.9599 0.7459 0.7459 0.2945 0.4595 0.7560 0.6913
0.6913 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38882.95788518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25286913
PAW double counting = 34664.83299039 -33995.37621590
entropy T*S EENTRO = -0.07869980
eigenvalues EBANDS = -2598.72819198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92882496 eV
energy without entropy = -445.85012516 energy(sigma->0) = -445.90259170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2843886E-04 (-0.2700345E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2422736 magnetization
Broyden mixing:
rms(total) = 0.26479E-03 rms(broyden)= 0.26464E-03
rms(prec ) = 0.29820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
7.5653 3.7569 2.7674 2.1528 2.1528 1.6565 1.1025 1.1025 1.0794 1.0794
0.9471 0.9471 0.9872 0.9872 0.2945 0.7458 0.7458 0.8119 0.8119 0.4595
0.6912 0.6912 0.6223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38882.94478651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25259419
PAW double counting = 34663.83027667 -33994.37384565
entropy T*S EENTRO = -0.07870607
eigenvalues EBANDS = -2598.74069442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92885340 eV
energy without entropy = -445.85014733 energy(sigma->0) = -445.90261805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1459876E-04 (-0.2617500E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2420958 magnetization
Broyden mixing:
rms(total) = 0.72852E-03 rms(broyden)= 0.72570E-03
rms(prec ) = 0.81824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
7.6077 4.0789 2.6937 2.4401 2.4401 1.2017 1.2017 0.9353 0.9353 1.1672
1.1664 1.1664 0.2945 0.9813 0.9813 0.7459 0.7459 0.9160 0.9160 0.4595
0.6230 0.6923 0.6923 0.7211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38882.93373998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25233936
PAW double counting = 34663.86325924 -33994.40679970
entropy T*S EENTRO = -0.07870331
eigenvalues EBANDS = -2598.75153201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92886800 eV
energy without entropy = -445.85016469 energy(sigma->0) = -445.90263357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6091272E-05 (-0.6173390E-07)
number of electron 325.9999853 magnetization
augmentation part 9.2420958 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24193.24443417
-Hartree energ DENC = -38882.93010340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25224877
PAW double counting = 34663.82033572 -33994.36358360
entropy T*S EENTRO = -0.07870620
eigenvalues EBANDS = -2598.75537375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92887409 eV
energy without entropy = -445.85016789 energy(sigma->0) = -445.90263869
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.9246 2 -89.9310 3 -89.9204 4 -89.9144 5 -90.0571
6 -90.0753 7 -89.8041 8 -90.2732 9 -89.7999 10 -90.2658
11 -89.7316 12 -89.8951 13 -89.9320 14 -89.9247 15 -90.0160
16 -90.2224 17 -90.1945 18 -89.9075 19 -90.2565 20 -89.9681
21 -90.2719 22 -89.9259 23 -89.9417 24 -89.9251 25 -89.9016
26 -90.0054 27 -90.1443 28 -89.8062 29 -90.2751 30 -89.8285
31 -90.2693 32 -89.8973 33 -89.9429 34 -89.9065 35 -89.9759
36 -90.2018 37 -90.3048 38 -89.9138 39 -90.2578 40 -89.9662
41 -90.2688 42 -90.0327 43 -76.1268 44 -76.8458 45 -77.0456
46 -77.0461 47 -76.7943 48 -76.2564 49 -77.0476 50 -77.0540
51 -76.3495 52 -76.8218 53 -77.0392 54 -77.0460 55 -76.8333
56 -76.5180 57 -77.0480 58 -77.0426 59 -40.0547 60 -40.3564
61 -40.3846 62 -39.9166 63 -39.4906 64 -40.3811 65 -40.3596
66 -39.8789 67 -39.9973 68 -40.3669 69 -40.3809 70 -39.9515
71 -40.3833 72 -40.3523 73 -37.8586 74 -67.9066 75 -80.2427
76 -79.4411 77 -80.2160 78 -79.4866 79 -77.8651 80 -79.3010
E-fermi : -0.9493 XC(G=0): -5.5275 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6527 2.00000
2 -24.1517 2.00000
3 -23.9804 2.00000
4 -23.2690 2.00000
5 -23.0172 2.00000
6 -22.2602 2.00000
7 -21.7860 2.00000
8 -21.7426 2.00000
9 -21.6690 2.00000
10 -21.2573 2.00000
11 -21.2554 2.00000
12 -21.2537 2.00000
13 -21.2493 2.00000
14 -21.0886 2.00000
15 -21.0431 2.00000
16 -20.8179 2.00000
17 -20.7579 2.00000
18 -20.6013 2.00000
19 -20.5180 2.00000
20 -20.4695 2.00000
21 -20.3869 2.00000
22 -20.1681 2.00000
23 -14.8880 2.00000
24 -12.4353 2.00000
25 -11.7416 2.00000
26 -11.4315 2.00000
27 -11.3631 2.00000
28 -11.0004 2.00000
29 -10.9442 2.00000
30 -10.8092 2.00000
31 -10.6323 2.00000
32 -10.4802 2.00000
33 -10.4739 2.00000
34 -10.3633 2.00000
35 -10.3514 2.00000
36 -10.2342 2.00000
37 -10.1708 2.00000
38 -10.1272 2.00000
39 -10.1092 2.00000
40 -10.0650 2.00000
41 -9.7349 2.00000
42 -9.7179 2.00000
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44 -9.6257 2.00000
45 -9.5551 2.00000
46 -9.3605 2.00000
47 -9.2802 2.00000
48 -9.2355 2.00000
49 -9.1120 2.00000
50 -8.8988 2.00000
51 -8.8878 2.00000
52 -8.7397 2.00000
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54 -8.5360 2.00000
55 -8.3434 2.00000
56 -8.1494 2.00000
57 -7.9202 2.00000
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60 -7.7630 2.00000
61 -7.7138 2.00000
62 -7.6314 2.00000
63 -7.4906 2.00000
64 -7.2697 2.00000
65 -7.1821 2.00000
66 -7.0730 2.00000
67 -7.0252 2.00000
68 -6.9807 2.00000
69 -6.9174 2.00000
70 -6.9120 2.00000
71 -6.8209 2.00000
72 -6.6821 2.00000
73 -6.5781 2.00000
74 -6.5315 2.00000
75 -6.3476 2.00000
76 -6.3199 2.00000
77 -6.2815 2.00000
78 -6.2530 2.00000
79 -6.1235 2.00000
80 -6.0025 2.00000
81 -5.8973 2.00000
82 -5.8744 2.00000
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84 -5.7688 2.00000
85 -5.6492 2.00000
86 -5.5997 2.00000
87 -5.5539 2.00000
88 -5.5128 2.00000
89 -5.4780 2.00000
90 -5.1860 2.00000
91 -5.1317 2.00000
92 -5.0900 2.00000
93 -5.0750 2.00000
94 -5.0666 2.00000
95 -5.0491 2.00000
96 -4.9461 2.00000
97 -4.9324 2.00000
98 -4.8433 2.00000
99 -4.8146 2.00000
100 -4.7967 2.00000
101 -4.7735 2.00000
102 -4.7171 2.00000
103 -4.7137 2.00000
104 -4.6701 2.00000
105 -4.6634 2.00000
106 -4.5966 2.00000
107 -4.5787 2.00000
108 -4.5173 2.00000
109 -4.4957 2.00000
110 -4.4729 2.00000
111 -4.4366 2.00000
112 -4.2865 2.00000
113 -4.2647 2.00000
114 -4.2102 2.00000
115 -4.1931 2.00000
116 -4.1777 2.00000
117 -4.1286 2.00000
118 -4.1091 2.00000
119 -4.0612 2.00000
120 -3.9831 2.00000
121 -3.9354 2.00000
122 -3.8702 2.00000
123 -3.8217 2.00000
124 -3.7896 2.00000
125 -3.7223 2.00000
126 -3.6640 2.00000
127 -3.6171 2.00000
128 -3.6075 2.00000
129 -3.5615 2.00000
130 -3.5473 2.00000
131 -3.5186 2.00000
132 -3.4587 2.00000
133 -3.4140 2.00000
134 -3.2909 2.00000
135 -3.2387 2.00000
136 -3.2248 2.00000
137 -2.9942 2.00000
138 -2.6815 2.00000
139 -2.6720 2.00000
140 -2.6074 2.00000
141 -2.5009 2.00000
142 -2.4225 2.00000
143 -2.4069 2.00000
144 -2.3716 2.00000
145 -2.3650 2.00000
146 -2.3178 2.00000
147 -2.2976 2.00000
148 -2.2809 2.00000
149 -2.2580 2.00000
150 -2.1517 2.00000
151 -2.0989 2.00000
152 -2.0759 2.00000
153 -2.0500 2.00000
154 -2.0381 2.00000
155 -2.0240 2.00000
156 -1.9116 2.00000
157 -1.8430 2.00000
158 -1.7377 2.00000
159 -1.6470 2.00001
160 -1.5153 2.00047
161 -1.0896 1.92056
162 -0.9908 1.34268
163 -0.9702 1.17559
164 -0.6523 -0.05663
165 0.2351 -0.00000
166 0.5609 -0.00000
167 0.5684 -0.00000
168 0.6253 -0.00000
169 0.6292 -0.00000
170 0.6368 -0.00000
171 0.8143 -0.00000
172 0.8495 -0.00000
173 0.8961 -0.00000
174 0.9114 -0.00000
175 1.0052 -0.00000
176 1.1037 -0.00000
177 1.1538 -0.00000
178 1.2911 -0.00000
179 1.5374 -0.00000
180 1.5482 -0.00000
181 1.6410 -0.00000
182 1.6569 -0.00000
183 1.9878 -0.00000
184 2.0015 -0.00000
185 2.0590 -0.00000
186 2.1409 -0.00000
187 2.1966 -0.00000
188 2.2400 -0.00000
189 2.3228 -0.00000
190 2.3568 -0.00000
191 2.3911 -0.00000
192 2.4088 -0.00000
193 2.4637 -0.00000
194 2.4943 -0.00000
195 2.5547 -0.00000
196 2.7113 -0.00000
197 2.7299 -0.00000
198 2.7823 -0.00000
199 2.9268 -0.00000
200 3.0010 -0.00000
201 3.1007 -0.00000
202 3.1061 -0.00000
203 3.1153 -0.00000
204 3.1480 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6516 2.00000
2 -24.1512 2.00000
3 -23.9800 2.00000
4 -23.2702 2.00000
5 -23.0151 2.00000
6 -22.2593 2.00000
7 -21.6302 2.00000
8 -21.6267 2.00000
9 -21.5966 2.00000
10 -21.5937 2.00000
11 -21.5042 2.00000
12 -21.4787 2.00000
13 -20.9386 2.00000
14 -20.9354 2.00000
15 -20.8998 2.00000
16 -20.8959 2.00000
17 -20.6675 2.00000
18 -20.6449 2.00000
19 -20.5988 2.00000
20 -20.4859 2.00000
21 -20.3927 2.00000
22 -20.1683 2.00000
23 -14.8869 2.00000
24 -11.9065 2.00000
25 -11.9003 2.00000
26 -11.2642 2.00000
27 -11.2493 2.00000
28 -11.0209 2.00000
29 -11.0138 2.00000
30 -10.8989 2.00000
31 -10.8944 2.00000
32 -10.7191 2.00000
33 -10.6994 2.00000
34 -10.5846 2.00000
35 -10.5519 2.00000
36 -10.3698 2.00000
37 -10.3632 2.00000
38 -10.3377 2.00000
39 -10.3256 2.00000
40 -9.7785 2.00000
41 -9.7493 2.00000
42 -9.6378 2.00000
43 -9.6292 2.00000
44 -9.5849 2.00000
45 -9.4725 2.00000
46 -9.4663 2.00000
47 -9.4291 2.00000
48 -9.3414 2.00000
49 -9.2897 2.00000
50 -8.7416 2.00000
51 -8.7068 2.00000
52 -8.5739 2.00000
53 -8.5394 2.00000
54 -8.5174 2.00000
55 -8.4335 2.00000
56 -8.2639 2.00000
57 -8.0907 2.00000
58 -7.7159 2.00000
59 -7.6386 2.00000
60 -7.6131 2.00000
61 -7.5941 2.00000
62 -7.5086 2.00000
63 -7.4051 2.00000
64 -7.2687 2.00000
65 -7.0126 2.00000
66 -6.9390 2.00000
67 -6.8325 2.00000
68 -6.7520 2.00000
69 -6.7159 2.00000
70 -6.5816 2.00000
71 -6.4990 2.00000
72 -6.4123 2.00000
73 -6.2982 2.00000
74 -6.1865 2.00000
75 -6.1067 2.00000
76 -6.0663 2.00000
77 -6.0247 2.00000
78 -5.9955 2.00000
79 -5.9585 2.00000
80 -5.8377 2.00000
81 -5.8312 2.00000
82 -5.6840 2.00000
83 -5.6313 2.00000
84 -5.5342 2.00000
85 -5.5313 2.00000
86 -5.4526 2.00000
87 -5.4451 2.00000
88 -5.4271 2.00000
89 -5.3643 2.00000
90 -5.3080 2.00000
91 -5.2909 2.00000
92 -5.2421 2.00000
93 -5.1946 2.00000
94 -5.1276 2.00000
95 -5.1020 2.00000
96 -5.0463 2.00000
97 -5.0158 2.00000
98 -4.9989 2.00000
99 -4.9695 2.00000
100 -4.9502 2.00000
101 -4.8845 2.00000
102 -4.8022 2.00000
103 -4.7606 2.00000
104 -4.7234 2.00000
105 -4.6296 2.00000
106 -4.5993 2.00000
107 -4.5826 2.00000
108 -4.5606 2.00000
109 -4.5216 2.00000
110 -4.4567 2.00000
111 -4.4395 2.00000
112 -4.3908 2.00000
113 -4.3619 2.00000
114 -4.2979 2.00000
115 -4.2617 2.00000
116 -4.2102 2.00000
117 -4.1892 2.00000
118 -4.1425 2.00000
119 -4.1085 2.00000
120 -4.0350 2.00000
121 -4.0067 2.00000
122 -3.9730 2.00000
123 -3.9400 2.00000
124 -3.9188 2.00000
125 -3.8695 2.00000
126 -3.8230 2.00000
127 -3.7581 2.00000
128 -3.7537 2.00000
129 -3.6820 2.00000
130 -3.6001 2.00000
131 -3.4707 2.00000
132 -3.4070 2.00000
133 -3.3801 2.00000
134 -3.3620 2.00000
135 -3.3079 2.00000
136 -3.2953 2.00000
137 -3.2411 2.00000
138 -3.1711 2.00000
139 -3.1242 2.00000
140 -3.1000 2.00000
141 -3.0558 2.00000
142 -2.9977 2.00000
143 -2.9556 2.00000
144 -2.9291 2.00000
145 -2.6349 2.00000
146 -2.5551 2.00000
147 -2.4099 2.00000
148 -2.4040 2.00000
149 -2.2953 2.00000
150 -2.2763 2.00000
151 -2.2101 2.00000
152 -2.2062 2.00000
153 -2.1171 2.00000
154 -2.1055 2.00000
155 -2.0894 2.00000
156 -2.0552 2.00000
157 -1.9825 2.00000
158 -1.9353 2.00000
159 -1.8922 2.00000
160 -1.8596 2.00000
161 -1.7995 2.00000
162 -1.7324 2.00000
163 -1.6529 2.00001
164 -0.9745 1.21128
165 0.3147 -0.00000
166 0.3329 -0.00000
167 0.7701 -0.00000
168 0.7816 -0.00000
169 1.4439 -0.00000
170 1.4979 -0.00000
171 1.5511 -0.00000
172 1.5644 -0.00000
173 1.5787 -0.00000
174 1.5946 -0.00000
175 1.7067 -0.00000
176 1.7207 -0.00000
177 1.8885 -0.00000
178 1.9159 -0.00000
179 2.1286 -0.00000
180 2.1579 -0.00000
181 2.1660 -0.00000
182 2.1903 -0.00000
183 2.2841 -0.00000
184 2.2960 -0.00000
185 2.3051 -0.00000
186 2.3324 -0.00000
187 2.3449 -0.00000
188 2.3711 -0.00000
189 2.5074 -0.00000
190 2.5369 -0.00000
191 2.5640 -0.00000
192 2.6001 -0.00000
193 2.7249 -0.00000
194 2.7761 -0.00000
195 3.2307 -0.00000
196 3.2449 -0.00000
197 3.3317 -0.00000
198 3.3701 -0.00000
199 3.4105 -0.00000
200 3.4231 -0.00000
201 3.4670 -0.00000
202 3.4771 -0.00000
203 3.5556 -0.00000
204 3.6169 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6522 2.00000
2 -24.1513 2.00000
3 -23.9801 2.00000
4 -23.2685 2.00000
5 -23.0167 2.00000
6 -22.2597 2.00000
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10 -21.2566 2.00000
11 -21.2554 2.00000
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20 -20.4706 2.00000
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105 -4.6338 2.00000
106 -4.5926 2.00000
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112 -4.3293 2.00000
113 -4.2965 2.00000
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117 -4.0890 2.00000
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120 -3.9063 2.00000
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124 -3.6807 2.00000
125 -3.6140 2.00000
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128 -3.5034 2.00000
129 -3.4907 2.00000
130 -3.4856 2.00000
131 -3.4006 2.00000
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133 -3.3043 2.00000
134 -3.2106 2.00000
135 -3.2008 2.00000
136 -3.0439 2.00000
137 -3.0236 2.00000
138 -3.0051 2.00000
139 -2.8921 2.00000
140 -2.8090 2.00000
141 -2.7599 2.00000
142 -2.7455 2.00000
143 -2.6853 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30401.50742-36130.51328 29922.18452 31.29893 106.82709 -1.02305
Hartree 34800.76414-29757.77119 33839.96988 -2.41576 95.09337 12.22371
E(xc) -1328.37359 -1329.95816 -1327.72950 0.25839 -0.11494 -0.25206
Local -69459.77688 61622.50819-67983.92474 -28.59374 -205.67012 -18.94056
n-local 888.92883 907.24151 907.67156 -1.24969 0.89593 4.13886
augment -22.38518 -20.70739 -23.97910 -0.01668 -0.09854 0.82878
Kinetic 4567.17987 4547.46521 4504.53363 -0.07989 3.23425 2.08995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5987325 -17.1784449 -16.7171025 -0.7984478 0.1670403 -0.9343652
in kB -5.7883892 -13.0858040 -12.7343731 -0.6082233 0.1272441 -0.7117594
external PRESSURE = -10.5361888 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.408E+02 -.883E+02 0.314E+02 -.460E+02 0.894E+02 -.359E+02 0.516E+01 -.111E+01 0.446E+01 0.679E-04 0.213E-03 0.147E-03
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.809E+00 -.468E+01 0.401E-04 -.442E-04 0.109E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.869E+00 0.471E+01 0.193E-04 -.179E-03 -.157E-04
0.397E+02 -.855E+02 -.278E+02 -.447E+02 0.866E+02 0.321E+02 0.496E+01 -.104E+01 -.433E+01 -.241E-03 0.262E-03 0.268E-03
0.932E+01 -.102E+03 0.185E+02 -.928E+01 0.106E+03 -.250E+02 0.967E-01 -.441E+01 0.609E+01 0.223E-03 0.722E-03 -.374E-03
-.416E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.890E+00 -.470E+01 0.131E-04 -.173E-03 0.296E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.921E+00 0.463E+01 0.865E-06 -.435E-04 0.164E-04
-.249E+02 -.124E+03 0.243E+02 0.296E+02 0.130E+03 -.246E+02 -.469E+01 -.631E+01 0.309E+00 0.110E-03 0.561E-03 0.125E-03
0.379E+02 -.845E+02 0.311E+02 -.431E+02 0.855E+02 -.354E+02 0.520E+01 -.978E+00 0.438E+01 0.141E-03 0.242E-03 0.215E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.831E+00 -.470E+01 0.610E-04 -.513E-04 0.249E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.359E+02 -.530E+01 0.885E+00 0.470E+01 0.566E-04 -.181E-03 -.526E-04
0.328E+02 -.851E+02 -.322E+02 -.378E+02 0.861E+02 0.367E+02 0.487E+01 -.974E+00 -.445E+01 -.411E-03 0.238E-03 0.373E-03
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.112E+03 0.358E+02 -.531E+01 0.860E+00 -.471E+01 0.360E-04 -.178E-03 0.433E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.528E+01 0.861E+00 0.466E+01 0.200E-04 -.440E-04 -.673E-05
-.131E+01 -.516E+02 0.104E+02 0.159E+01 0.430E+02 -.116E+02 -.319E+00 0.768E+01 0.114E+01 0.121E-05 -.948E-03 -.635E-05
0.251E+02 -.595E+03 -.557E+02 -.301E+02 0.608E+03 0.556E+02 0.502E+01 -.139E+02 0.880E-01 -.760E-04 0.821E-03 0.523E-03
-.204E+03 -.823E+03 -.580E+02 0.249E+03 0.837E+03 0.506E+02 -.449E+02 -.146E+02 0.729E+01 -.185E-02 0.256E-02 -.218E-02
0.123E+03 -.864E+03 0.338E+03 -.141E+03 0.881E+03 -.375E+03 0.183E+02 -.172E+02 0.369E+02 0.103E-02 0.167E-02 0.270E-02
0.461E+02 -.805E+03 -.325E+03 -.579E+02 0.819E+03 0.369E+03 0.119E+02 -.145E+02 -.434E+02 -.140E-02 0.229E-02 -.374E-02
0.185E+03 -.763E+03 -.331E+02 -.206E+03 0.774E+03 0.402E+02 0.217E+02 -.109E+02 -.716E+01 0.233E-02 0.362E-02 0.156E-02
0.144E+02 -.831E+03 -.289E+02 -.167E+02 0.880E+03 0.361E+02 0.234E+01 -.480E+02 -.707E+01 -.316E-04 -.331E-02 -.218E-03
-.239E+03 -.693E+03 0.235E+03 0.272E+03 0.696E+03 -.250E+03 -.333E+02 -.242E+01 0.143E+02 -.902E-03 0.370E-02 0.477E-02
-----------------------------------------------------------------------------------------------
-.800E+02 0.698E+02 0.406E+02 0.114E-12 0.909E-12 -.568E-13 0.800E+02 -.698E+02 -.405E+02 -.129E-02 0.358E-01 0.358E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51012 7.80126 0.67659 0.003111 0.000407 0.006447
6.51521 9.75961 4.81520 0.003160 -0.003621 -0.003504
0.76252 7.79271 2.08569 0.002010 -0.000915 -0.003508
0.76337 9.71651 3.44202 0.003084 -0.002571 0.011392
6.59205 13.75226 4.76531 0.002407 0.033422 0.037242
0.78987 13.61910 3.30186 0.053224 0.037513 0.040057
6.49101 11.62907 0.72260 0.033468 -0.012995 -0.002601
6.48246 5.82668 4.79276 0.000511 -0.001886 -0.003861
0.76088 11.61750 2.08290 0.011794 -0.009874 0.006126
0.73309 5.80637 3.39859 0.000801 -0.001223 0.003878
2.69551 16.68427 5.60900 -0.522837 0.312030 0.049165
6.51518 7.80820 6.12397 0.000097 -0.004133 0.009246
6.50870 9.74516 10.17624 0.004731 -0.015755 -0.007689
0.76499 7.84295 7.52944 0.002526 -0.000370 -0.005943
0.77089 9.83408 8.81286 0.005279 0.013181 -0.000448
6.53211 13.61433 10.30578 0.018305 0.032679 0.006747
0.79658 13.75313 8.89493 0.000029 0.214935 -0.066745
6.52315 11.76424 6.06773 0.003308 -0.024398 0.026549
6.48267 5.80832 10.21469 0.001748 -0.000571 -0.003429
0.77635 11.81479 7.47879 0.002466 0.041032 0.011601
0.73680 5.83912 8.83116 0.001541 -0.002130 0.006116
2.67928 7.80155 0.67790 0.000588 0.001895 0.006087
2.68384 9.74500 4.80443 -0.003482 0.049689 0.007079
4.59525 7.80779 2.08548 0.000578 -0.010406 -0.005628
4.60378 9.73088 3.44668 -0.001571 -0.009057 0.008433
2.68799 13.70760 4.72615 0.034710 -0.093634 -0.094661
4.65122 13.73383 3.38613 -0.000484 -0.002843 -0.014037
2.71495 11.62467 0.74894 -0.017031 -0.013462 -0.001112
2.64755 5.81709 4.79150 0.002008 0.003687 -0.007861
4.61684 11.68679 2.16718 -0.003030 -0.032721 -0.024598
4.56556 5.82062 3.40140 0.002146 -0.003955 0.002701
2.67510 7.79771 6.12091 0.001293 0.015065 0.006191
2.69266 9.74926 10.18434 -0.004577 -0.004006 -0.007198
4.59403 7.82031 7.51612 -0.000236 -0.001093 -0.001468
4.59999 9.79970 8.80019 -0.003914 -0.005247 0.013003
2.71502 13.60394 10.33414 -0.013248 0.022236 -0.000383
4.60641 13.71232 8.87574 -0.002266 0.168178 -0.087391
2.69527 11.74063 6.07350 -0.004333 0.091842 -0.011769
2.65291 5.80840 10.21619 0.003938 -0.002620 -0.002887
4.61041 11.77791 7.48561 -0.009187 -0.009838 -0.007446
4.56719 5.82639 8.82790 0.000578 -0.001382 0.002567
4.53343 16.78743 8.05408 -0.046133 -0.084878 0.136178
2.55848 15.01040 5.67155 -0.127532 -0.482599 0.144445
0.86718 14.92964 2.25867 0.013465 -0.011738 0.013059
2.56599 4.51029 5.85507 -0.000995 0.008638 -0.002117
0.64797 4.49572 2.33984 -0.000660 0.001077 0.003849
2.78686 14.93095 0.50616 0.021618 -0.021898 -0.008280
0.83694 15.30841 8.46269 -0.012538 -0.477925 0.490190
2.56611 4.50404 0.44502 -0.002044 0.002943 -0.004806
0.65137 4.55954 7.73563 -0.002977 0.003796 0.005963
6.69663 14.96891 5.85470 0.020834 -0.109693 -0.025682
4.72627 14.97993 2.27220 0.033293 -0.011153 0.014372
6.39562 4.52322 5.86007 -0.002003 -0.000657 -0.004306
4.48327 4.51218 2.33963 -0.002187 0.001524 0.002654
6.60215 14.94717 0.47329 0.025865 -0.026404 -0.022015
4.56864 15.11858 8.05379 -0.024435 0.010458 0.077746
6.39774 4.50389 0.44321 -0.002097 0.001998 -0.004505
4.48096 4.54004 7.74049 -0.001744 0.001384 0.005447
0.10089 15.05367 1.61499 -0.031508 0.010541 -0.028476
7.15522 4.44110 6.51273 0.005835 -0.001643 0.002874
1.40659 4.40596 1.68854 0.005314 -0.003066 -0.003611
2.01918 15.04796 1.15902 -0.000959 0.006146 0.001955
0.82663 15.86056 7.64270 0.132211 0.275039 -0.490511
7.15626 4.41098 1.09443 0.005855 -0.002889 0.002512
1.41425 4.46107 7.08878 0.005794 -0.002669 -0.003863
7.29947 15.74728 5.78828 0.038180 0.105746 -0.020068
3.94898 15.08549 1.63650 -0.029320 0.014358 0.001549
3.32445 4.42557 6.50820 0.007114 -0.001736 0.002824
5.24158 4.41991 1.68813 0.004921 -0.001404 -0.002806
5.84934 15.05494 1.14389 -0.047304 0.027263 0.029426
3.32469 4.41525 1.09663 0.005369 -0.002357 0.003607
5.24215 4.45021 7.09038 0.006481 -0.004825 -0.004007
3.38247 19.06444 7.02982 -0.039709 -0.962427 -0.036826
3.41342 17.43855 6.98190 0.009346 -0.014079 -0.057441
6.04815 17.23503 7.81282 -0.174469 0.028929 -0.037439
2.02154 17.27262 4.25391 0.150637 0.063112 0.145155
4.15453 17.22142 9.54561 0.071373 -0.056569 0.076804
1.06558 16.79154 6.36182 0.181302 -0.134221 -0.028487
3.34238 20.00659 7.16549 -0.020384 1.231098 0.113941
4.23796 16.66395 4.93560 0.210943 -0.146306 -0.385768
-----------------------------------------------------------------------------------
total drift: 0.015212 0.016801 0.065776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9288740925 eV
energy without entropy= -445.8501678887 energy(sigma->0) = -445.90263869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.172 1.796
6 0.713 0.920 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.598 0.901 0.465 1.964
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.904 0.153 1.775
17 0.708 0.902 0.182 1.791
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.924 0.184 1.814
27 0.714 0.903 0.152 1.770
28 0.727 0.938 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.769
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.902 0.174 1.782
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.949 0.479 2.057
43 1.242 2.965 0.006 4.213
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.959 0.008 4.207
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.962 0.005 4.205
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.137 0.006 0.000 0.143
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.139 0.008 0.001 0.147
74 1.010 2.078 0.006 3.095
75 1.475 3.747 0.006 5.227
76 1.473 3.749 0.005 5.228
77 1.474 3.749 0.006 5.228
78 1.471 3.736 0.003 5.210
79 1.471 3.756 0.007 5.234
80 1.476 3.732 0.004 5.212
--------------------------------------------------
tot 61.82 110.37 5.04 177.22
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 814.928
User time (sec): 813.145
System time (sec): 1.784
Elapsed time (sec): 815.016
Maximum memory used (kb): 1581464.
Average memory used (kb): N/A
Minor page faults: 177337
Major page faults: 0
Voluntary context switches: 8551