iterations/neb0_image09_iter11_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 10:25:22
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 2.36
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 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 0.345 0.656 0.520- 76 1.63 43 1.71 74 1.73 78 1.74 80 1.74
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 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.41
17 0.104 0.542 0.821- 48 1.61 20 2.39 16 2.39 36 2.40
18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 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 17 2.39 15 2.39
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.062- 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 2.36 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 0.349 0.540 0.436- 43 1.64 6 2.36 38 2.37 27 2.37
27 0.607 0.543 0.314- 52 1.68 26 2.37 5 2.38 30 2.40
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40
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 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.693- 35 2.36 32 2.37 12 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 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.41
38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 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 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.663 0.742- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.321 0.590 0.530- 26 1.64 11 1.71
44 0.113 0.590 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 1.02 36 1.67
48 0.109 0.604 0.781- 63 1.01 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 0.875 0.591 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
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 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.66
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 1.02
63 0.108 0.627 0.706- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.954 0.622 0.537- 51 0.99
67 0.515 0.596 0.150- 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 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.753 0.647- 79 0.95
74 0.453 0.688 0.639- 42 1.68 11 1.73
75 0.790 0.681 0.722- 42 1.59
76 0.270 0.683 0.394- 11 1.63
77 0.540 0.680 0.878- 42 1.60
78 0.140 0.663 0.587- 11 1.74
79 0.437 0.790 0.662- 73 0.95
80 0.551 0.658 0.453- 11 1.74
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)
0.849586770 0.308093940 0.062294320
0.850288580 0.385398360 0.444217740
0.099524210 0.307749940 0.192303680
0.099788630 0.383671700 0.317595260
0.860716200 0.543159990 0.439608200
0.102971100 0.537724290 0.304541640
0.846761830 0.459292080 0.066782830
0.845984350 0.230152580 0.442249200
0.099281820 0.458700580 0.191863820
0.095696200 0.229349670 0.313598630
0.344801830 0.656378190 0.520214380
0.850346780 0.308390470 0.565141460
0.849386950 0.384873240 0.938936960
0.099894480 0.309799600 0.694886830
0.100834600 0.388508860 0.813237510
0.852864160 0.537735260 0.950791550
0.104419810 0.542498200 0.820887510
0.851552130 0.464511980 0.560007720
0.845977710 0.229391810 0.942472680
0.101478700 0.466699670 0.690193280
0.096155800 0.230640490 0.814931390
0.349706690 0.308133610 0.062462590
0.350411200 0.384650460 0.443342620
0.599736440 0.308371280 0.192331460
0.600821280 0.384404840 0.317847440
0.348869010 0.539842270 0.435561540
0.606511470 0.543297110 0.314194570
0.354657860 0.459020630 0.069257900
0.345495780 0.229742980 0.442138490
0.602301800 0.462055530 0.200979950
0.595803790 0.229924500 0.313894730
0.349070060 0.307881700 0.564882600
0.351697970 0.385026220 0.939597170
0.599559270 0.308841740 0.693498450
0.600451480 0.387022670 0.811864050
0.354529680 0.537222190 0.953681070
0.601162440 0.541732500 0.818453180
0.351614420 0.463077840 0.560412830
0.346208910 0.229423650 0.942657610
0.601602200 0.465120980 0.690374920
0.595992980 0.230137830 0.814615720
0.593307450 0.662623050 0.741914120
0.320618590 0.589589850 0.530238520
0.113232170 0.589652980 0.208255890
0.334853750 0.178106410 0.540204160
0.084579760 0.177584740 0.215937990
0.363692800 0.589683380 0.046730200
0.109416940 0.603930170 0.781093650
0.334917610 0.177933010 0.041047670
0.085107370 0.180133860 0.713806560
0.874550980 0.591086430 0.541080390
0.618034490 0.591371490 0.208054370
0.834583240 0.178668110 0.540704390
0.585060990 0.178266030 0.215905240
0.861990660 0.590326050 0.043549480
0.595547730 0.597196420 0.742727350
0.834901520 0.177903970 0.040867220
0.584774370 0.179357470 0.714256690
0.013175190 0.594465050 0.148576760
0.933727690 0.175397250 0.600906660
0.183553230 0.174040030 0.155811840
0.263422230 0.594240420 0.107152320
0.108301500 0.627413980 0.705763890
0.933873220 0.174252900 0.100990200
0.184601700 0.176248760 0.654043780
0.954311080 0.621608430 0.536712790
0.515444660 0.595872130 0.150296580
0.433801630 0.174771930 0.600509380
0.684047800 0.174616020 0.155810280
0.763320580 0.594369300 0.105733300
0.433929240 0.174417920 0.101166100
0.684088910 0.175820600 0.654229530
0.441624190 0.752939210 0.646807230
0.452968170 0.688129570 0.638522360
0.789895470 0.680884770 0.721775090
0.270315650 0.682769050 0.394058470
0.539696020 0.680236580 0.878090570
0.140394930 0.662840070 0.587498760
0.436782850 0.789670890 0.661919560
0.551078970 0.658364630 0.452696510
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)
0.84958677 0.30809394 0.06229432
0.85028858 0.38539836 0.44421774
0.09952421 0.30774994 0.19230368
0.09978863 0.38367170 0.31759526
0.86071620 0.54315999 0.43960820
0.10297110 0.53772429 0.30454164
0.84676183 0.45929208 0.06678283
0.84598435 0.23015258 0.44224920
0.09928182 0.45870058 0.19186382
0.09569620 0.22934967 0.31359863
0.34480183 0.65637819 0.52021438
0.85034678 0.30839047 0.56514146
0.84938695 0.38487324 0.93893696
0.09989448 0.30979960 0.69488683
0.10083460 0.38850886 0.81323751
0.85286416 0.53773526 0.95079155
0.10441981 0.54249820 0.82088751
0.85155213 0.46451198 0.56000772
0.84597771 0.22939181 0.94247268
0.10147870 0.46669967 0.69019328
0.09615580 0.23064049 0.81493139
0.34970669 0.30813361 0.06246259
0.35041120 0.38465046 0.44334262
0.59973644 0.30837128 0.19233146
0.60082128 0.38440484 0.31784744
0.34886901 0.53984227 0.43556154
0.60651147 0.54329711 0.31419457
0.35465786 0.45902063 0.06925790
0.34549578 0.22974298 0.44213849
0.60230180 0.46205553 0.20097995
0.59580379 0.22992450 0.31389473
0.34907006 0.30788170 0.56488260
0.35169797 0.38502622 0.93959717
0.59955927 0.30884174 0.69349845
0.60045148 0.38702267 0.81186405
0.35452968 0.53722219 0.95368107
0.60116244 0.54173250 0.81845318
0.35161442 0.46307784 0.56041283
0.34620891 0.22942365 0.94265761
0.60160220 0.46512098 0.69037492
0.59599298 0.23013783 0.81461572
0.59330745 0.66262305 0.74191412
0.32061859 0.58958985 0.53023852
0.11323217 0.58965298 0.20825589
0.33485375 0.17810641 0.54020416
0.08457976 0.17758474 0.21593799
0.36369280 0.58968338 0.04673020
0.10941694 0.60393017 0.78109365
0.33491761 0.17793301 0.04104767
0.08510737 0.18013386 0.71380656
0.87455098 0.59108643 0.54108039
0.61803449 0.59137149 0.20805437
0.83458324 0.17866811 0.54070439
0.58506099 0.17826603 0.21590524
0.86199066 0.59032605 0.04354948
0.59554773 0.59719642 0.74272735
0.83490152 0.17790397 0.04086722
0.58477437 0.17935747 0.71425669
0.01317519 0.59446505 0.14857676
0.93372769 0.17539725 0.60090666
0.18355323 0.17404003 0.15581184
0.26342223 0.59424042 0.10715232
0.10830150 0.62741398 0.70576389
0.93387322 0.17425290 0.10099020
0.18460170 0.17624876 0.65404378
0.95431108 0.62160843 0.53671279
0.51544466 0.59587213 0.15029658
0.43380163 0.17477193 0.60050938
0.68404780 0.17461602 0.15581028
0.76332058 0.59436930 0.10573330
0.43392924 0.17441792 0.10116610
0.68408891 0.17582060 0.65422953
0.44162419 0.75293921 0.64680723
0.45296817 0.68812957 0.63852236
0.78989547 0.68088477 0.72177509
0.27031565 0.68276905 0.39405847
0.53969602 0.68023658 0.87809057
0.14039493 0.66284007 0.58749876
0.43678285 0.78967089 0.66191956
0.55107897 0.65836463 0.45269651
position of ions in cartesian coordinates (Angst):
6.51046838 7.80284874 0.67509974
6.51584642 9.76067595 4.81410314
0.76266397 7.79413653 2.08404498
0.76469025 9.71694621 3.44186241
6.59575431 13.75617854 4.76414836
0.78907784 13.61851291 3.30039693
6.48882058 11.63212308 0.72374289
6.48286267 5.82889027 4.79276957
0.76080651 11.61714263 2.07927810
0.73332955 5.80855561 3.39854989
2.64225090 16.62356532 5.63769849
6.51629241 7.81035872 6.12458494
6.50893714 9.74737665 10.17550396
0.76550139 7.84604663 7.53066925
0.77270562 9.83945309 8.81326634
6.53558334 13.61879074 10.30397523
0.80017945 13.73941791 8.89617138
6.52552913 11.76432331 6.06894926
6.48281179 5.80962286 10.21382148
0.77764143 11.81972918 7.47980403
0.73685151 5.84124718 8.83162336
2.67983734 7.80385343 0.67692333
2.68523607 9.74173448 4.80461924
4.59584031 7.80987271 2.08434604
4.60415355 9.73551386 3.44459535
2.67341811 13.67215330 4.72029365
4.64775805 13.75965127 3.40500825
2.71777865 11.62524828 0.75056587
2.64756871 5.81851666 4.79156977
4.61549892 11.70211076 2.17807197
4.56570402 5.82311387 3.40175880
2.67495878 7.79747351 6.12177961
2.69509671 9.75125105 10.18265883
4.59448264 7.82178768 7.51562301
4.60131974 9.80181354 8.79838179
2.71679639 13.60579663 10.33528971
4.60676789 13.72002564 8.86978991
2.69445646 11.72800199 6.07333955
2.65303350 5.81042924 10.21582561
4.61013782 11.77974696 7.48177251
4.56715381 5.82851671 8.82820236
4.54657432 16.78172389 8.04031622
2.45693232 14.93207046 5.74633270
0.86770944 14.93366930 2.25692323
2.56601777 4.51075856 5.85433294
0.64814316 4.49754664 2.34017614
2.78701430 14.93443922 0.50642733
0.83847295 15.29525627 8.46491497
2.56650714 4.50636700 0.44484427
0.65218629 4.56210617 7.73570728
6.70177161 14.96997314 5.86382887
4.73606010 14.97719263 2.25473930
6.39549483 4.52498429 5.85975406
4.48338087 4.51480113 2.33982122
6.60552063 14.95071561 0.47195704
4.56374181 15.12471597 8.04912940
6.39793384 4.50563153 0.44288869
4.48118447 4.54244316 7.74058546
0.10096280 15.05554075 1.61016498
7.15524866 4.44214583 6.51218171
1.40658676 4.40777261 1.68857342
2.01863089 15.04985173 1.16123755
0.82992522 15.89001194 7.64854677
7.15636387 4.41316380 1.09445705
1.41462129 4.46371135 7.08804250
7.31298124 15.74297942 5.81649605
3.94990397 15.09117674 1.62880311
3.32426527 4.42630885 6.50787628
5.24192670 4.42236025 1.68855652
5.84940194 15.05311577 1.14585926
3.32524316 4.41734313 1.09636333
5.24224173 4.45286768 7.09005552
3.38421033 19.06908902 7.00961812
3.47114038 17.42770712 6.91983283
6.05304798 17.24422386 7.82206431
2.07145586 17.29194551 4.27051409
4.13574457 17.22780767 9.51609581
1.07586039 16.78722018 6.36687681
3.34711066 19.99936289 7.17339437
4.22297326 16.67387429 4.90598978
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2364
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) : 0.2097802E+04 (-0.1161198E+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 = 24242.65642452
-Hartree energ DENC = -38416.56126844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34139260
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00012100
eigenvalues EBANDS = -538.72186977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.80215280 eV
energy without entropy = 2097.80203180 energy(sigma->0) = 2097.80211247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2239942E+04 (-0.2150475E+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 = 24242.65642452
-Hartree energ DENC = -38416.56126844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34139260
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02111940
eigenvalues EBANDS = -2778.68482933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.13980836 eV
energy without entropy = -142.16092776 energy(sigma->0) = -142.14684816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3239726E+03 (-0.3205770E+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 = 24242.65642452
-Hartree energ DENC = -38416.56126844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34139260
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01458920
eigenvalues EBANDS = -3102.62171189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.11239952 eV
energy without entropy = -466.09781032 energy(sigma->0) = -466.10753645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1286461E+02 (-0.1281465E+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 = 24242.65642452
-Hartree energ DENC = -38416.56126844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34139260
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01544608
eigenvalues EBANDS = -3115.48546960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.97701411 eV
energy without entropy = -478.96156803 energy(sigma->0) = -478.97186542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4483498E+00 (-0.4481263E+00)
number of electron 325.9999936 magnetization
augmentation part 12.2094650 magnetization
Broyden mixing:
rms(total) = 0.42706E+01 rms(broyden)= 0.42673E+01
rms(prec ) = 0.44553E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38416.56126844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34139260
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01547457
eigenvalues EBANDS = -3115.93379094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.42536394 eV
energy without entropy = -479.40988937 energy(sigma->0) = -479.42020575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3210411E+02 (-0.1433711E+02)
number of electron 325.9999944 magnetization
augmentation part 9.4382174 magnetization
Broyden mixing:
rms(total) = 0.27034E+01 rms(broyden)= 0.27014E+01
rms(prec ) = 0.27624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38821.96723568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57842448
PAW double counting = 19894.31704057 -19225.34766546
entropy T*S EENTRO = 0.00751316
eigenvalues EBANDS = -2698.44762824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.32125243 eV
energy without entropy = -447.32876559 energy(sigma->0) = -447.32375682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1259345E+01 (-0.6541649E+01)
number of electron 325.9999964 magnetization
augmentation part 9.1174149 magnetization
Broyden mixing:
rms(total) = 0.13553E+01 rms(broyden)= 0.13535E+01
rms(prec ) = 0.14225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9992
1.2019 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38875.23096416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56255713
PAW double counting = 26857.45936881 -26188.50719779
entropy T*S EENTRO = -0.00956547
eigenvalues EBANDS = -2650.39309480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.58059754 eV
energy without entropy = -448.57103207 energy(sigma->0) = -448.57740905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.2005984E+01 (-0.7744211E+00)
number of electron 325.9999947 magnetization
augmentation part 9.0128371 magnetization
Broyden mixing:
rms(total) = 0.99855E+00 rms(broyden)= 0.99603E+00
rms(prec ) = 0.10785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
1.2827 1.2827 0.4969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38884.34744224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.17742587
PAW double counting = 30821.80138573 -30152.48066120
entropy T*S EENTRO = 0.02167308
eigenvalues EBANDS = -2642.28529395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.57461398 eV
energy without entropy = -446.59628706 energy(sigma->0) = -446.58183834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2034171E+00 (-0.2024485E+01)
number of electron 325.9999961 magnetization
augmentation part 9.4250935 magnetization
Broyden mixing:
rms(total) = 0.55447E+00 rms(broyden)= 0.55022E+00
rms(prec ) = 0.63896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.2456 0.9667 0.9667 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38900.53443950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.44647323
PAW double counting = 32868.10914232 -32198.58875351
entropy T*S EENTRO = -0.00868423
eigenvalues EBANDS = -2627.74006814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.77803110 eV
energy without entropy = -446.76934687 energy(sigma->0) = -446.77513636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.9117891E+00 (-0.9204877E-01)
number of electron 325.9999949 magnetization
augmentation part 9.1926018 magnetization
Broyden mixing:
rms(total) = 0.32103E+00 rms(broyden)= 0.31806E+00
rms(prec ) = 0.35467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.3017 1.0581 1.0581 0.8125 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.44520356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59444056
PAW double counting = 35027.90778107 -34358.64381226
entropy T*S EENTRO = -0.04217924
eigenvalues EBANDS = -2597.77556724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86624195 eV
energy without entropy = -445.82406271 energy(sigma->0) = -445.85218220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2092853E-01 (-0.1676552E+00)
number of electron 325.9999961 magnetization
augmentation part 9.3034026 magnetization
Broyden mixing:
rms(total) = 0.30582E+00 rms(broyden)= 0.30339E+00
rms(prec ) = 0.35638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
2.2802 1.3934 0.9508 0.9508 0.5073 0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38936.74860233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98569848
PAW double counting = 35072.57030514 -34403.25959769
entropy T*S EENTRO = -0.03616361
eigenvalues EBANDS = -2593.93710919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88717047 eV
energy without entropy = -445.85100686 energy(sigma->0) = -445.87511594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2671314E-01 (-0.1305577E+00)
number of electron 325.9999951 magnetization
augmentation part 9.1453910 magnetization
Broyden mixing:
rms(total) = 0.26141E+00 rms(broyden)= 0.25890E+00
rms(prec ) = 0.29230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.2332 2.2332 0.9186 0.9186 0.9382 0.5022 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38935.37279099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10030288
PAW double counting = 35002.87021792 -34333.52485496
entropy T*S EENTRO = -0.05014716
eigenvalues EBANDS = -2595.42148375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86045733 eV
energy without entropy = -445.81031017 energy(sigma->0) = -445.84374161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.3945427E-01 (-0.1294681E+00)
number of electron 325.9999961 magnetization
augmentation part 9.3196151 magnetization
Broyden mixing:
rms(total) = 0.34305E+00 rms(broyden)= 0.34094E+00
rms(prec ) = 0.39574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
2.3894 2.3894 0.9121 0.9121 0.8104 0.8104 0.4459 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38934.29033404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94678037
PAW double counting = 34719.58446614 -34050.11431906
entropy T*S EENTRO = -0.03223842
eigenvalues EBANDS = -2596.53256532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89991160 eV
energy without entropy = -445.86767319 energy(sigma->0) = -445.88916546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.7862870E-01 (-0.4177920E-01)
number of electron 325.9999954 magnetization
augmentation part 9.2245746 magnetization
Broyden mixing:
rms(total) = 0.32926E-01 rms(broyden)= 0.25750E-01
rms(prec ) = 0.31065E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.5299 2.5299 1.0764 0.8861 0.8861 0.8028 0.8028 0.4272 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38933.62755741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03627428
PAW double counting = 34674.87881066 -34005.40638153
entropy T*S EENTRO = -0.07040407
eigenvalues EBANDS = -2597.17032356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82128290 eV
energy without entropy = -445.75087883 energy(sigma->0) = -445.79781488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1868681E-01 (-0.5120213E-02)
number of electron 325.9999952 magnetization
augmentation part 9.1949652 magnetization
Broyden mixing:
rms(total) = 0.13322E+00 rms(broyden)= 0.13249E+00
rms(prec ) = 0.15223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0982
2.5976 2.5976 1.1801 0.8756 0.8756 0.8020 0.8020 0.4739 0.4739 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38933.31863928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07319861
PAW double counting = 34645.57614116 -33976.08607645
entropy T*S EENTRO = -0.06596560
eigenvalues EBANDS = -2597.55692688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83996971 eV
energy without entropy = -445.77400411 energy(sigma->0) = -445.81798118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.9697506E-02 (-0.2140092E-02)
number of electron 325.9999954 magnetization
augmentation part 9.2219470 magnetization
Broyden mixing:
rms(total) = 0.36173E-01 rms(broyden)= 0.35823E-01
rms(prec ) = 0.41106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.8262 2.4389 1.2782 0.9813 0.9813 0.9466 0.6857 0.6857 0.5339 0.4294
0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38933.45490213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08178103
PAW double counting = 34619.42527536 -33949.92700382
entropy T*S EENTRO = -0.07275856
eigenvalues EBANDS = -2597.42096282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83027220 eV
energy without entropy = -445.75751364 energy(sigma->0) = -445.80601935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2205040E-02 (-0.2952318E-03)
number of electron 325.9999954 magnetization
augmentation part 9.2262170 magnetization
Broyden mixing:
rms(total) = 0.14733E-01 rms(broyden)= 0.14542E-01
rms(prec ) = 0.17638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
2.8647 2.2803 2.2803 0.9324 0.9324 0.8105 0.8105 0.7339 0.6908 0.5391
0.4441 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38933.59696609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10956881
PAW double counting = 34612.32306240 -33942.82576293
entropy T*S EENTRO = -0.07363299
eigenvalues EBANDS = -2597.30704518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83247724 eV
energy without entropy = -445.75884426 energy(sigma->0) = -445.80793291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3022573E-02 (-0.1442021E-03)
number of electron 325.9999955 magnetization
augmentation part 9.2325369 magnetization
Broyden mixing:
rms(total) = 0.19288E-01 rms(broyden)= 0.19066E-01
rms(prec ) = 0.22731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
3.1643 2.3360 2.3360 0.9174 0.9174 0.9941 0.9847 0.8179 0.8179 0.5754
0.5754 0.4434 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38933.79150294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13631595
PAW double counting = 34622.55645150 -33953.06947197
entropy T*S EENTRO = -0.07473015
eigenvalues EBANDS = -2597.13086094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83549982 eV
energy without entropy = -445.76076967 energy(sigma->0) = -445.81058977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1865281E-02 (-0.5017851E-04)
number of electron 325.9999955 magnetization
augmentation part 9.2328256 magnetization
Broyden mixing:
rms(total) = 0.15143E-01 rms(broyden)= 0.15141E-01
rms(prec ) = 0.17926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
3.2646 2.3964 2.3964 1.2031 1.2031 0.9579 0.9579 0.8058 0.8058 0.7561
0.6095 0.5617 0.4435 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38933.24701079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11983196
PAW double counting = 34600.82760774 -33931.33639176
entropy T*S EENTRO = -0.07467984
eigenvalues EBANDS = -2597.66502115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83736510 eV
energy without entropy = -445.76268526 energy(sigma->0) = -445.81247182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1774976E-02 (-0.1069024E-03)
number of electron 325.9999954 magnetization
augmentation part 9.2295741 magnetization
Broyden mixing:
rms(total) = 0.70501E-02 rms(broyden)= 0.68689E-02
rms(prec ) = 0.77981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
4.0023 2.3156 2.3156 1.6202 0.9904 0.9904 1.0628 1.0628 0.8148 0.8148
0.7491 0.6152 0.5722 0.4429 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.85097273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11339977
PAW double counting = 34600.54614890 -33931.05563606
entropy T*S EENTRO = -0.07389023
eigenvalues EBANDS = -2598.05648845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83914007 eV
energy without entropy = -445.76524984 energy(sigma->0) = -445.81450999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1075928E-02 (-0.2480380E-04)
number of electron 325.9999955 magnetization
augmentation part 9.2293119 magnetization
Broyden mixing:
rms(total) = 0.32695E-02 rms(broyden)= 0.32684E-02
rms(prec ) = 0.37056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
3.8941 2.8634 2.3803 2.1317 1.0996 1.0996 1.0183 1.0183 0.8123 0.8123
0.8242 0.8242 0.5838 0.5838 0.4431 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.83191890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12239673
PAW double counting = 34603.82341314 -33934.33304554
entropy T*S EENTRO = -0.07402280
eigenvalues EBANDS = -2598.08533736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84021600 eV
energy without entropy = -445.76619320 energy(sigma->0) = -445.81554173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7250347E-03 (-0.1622879E-04)
number of electron 325.9999954 magnetization
augmentation part 9.2280167 magnetization
Broyden mixing:
rms(total) = 0.40949E-02 rms(broyden)= 0.40903E-02
rms(prec ) = 0.47811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
5.1607 2.9473 2.2512 2.2512 0.9848 0.9848 1.0334 1.0334 0.8707 0.8707
0.8515 0.8515 0.3028 0.7621 0.4430 0.6044 0.5710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.73117885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12272629
PAW double counting = 34614.24795754 -33944.75743854
entropy T*S EENTRO = -0.07385238
eigenvalues EBANDS = -2598.18745383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84094104 eV
energy without entropy = -445.76708866 energy(sigma->0) = -445.81632358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3006197E-03 (-0.9986554E-05)
number of electron 325.9999955 magnetization
augmentation part 9.2305560 magnetization
Broyden mixing:
rms(total) = 0.57339E-02 rms(broyden)= 0.56901E-02
rms(prec ) = 0.65315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
5.8215 3.1169 2.2517 2.1727 1.1547 1.1547 1.0504 1.0504 0.9889 0.9889
0.8056 0.8056 0.8123 0.8123 0.3028 0.5815 0.5815 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.65005499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11956984
PAW double counting = 34612.60280327 -33943.11218379
entropy T*S EENTRO = -0.07416465
eigenvalues EBANDS = -2598.26551007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84124165 eV
energy without entropy = -445.76707701 energy(sigma->0) = -445.81652011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1581855E-03 (-0.6468212E-05)
number of electron 325.9999955 magnetization
augmentation part 9.2295516 magnetization
Broyden mixing:
rms(total) = 0.98080E-03 rms(broyden)= 0.94393E-03
rms(prec ) = 0.10642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
6.2602 3.0785 2.2865 2.2865 1.3405 1.3405 1.0213 1.0213 0.9579 0.9579
0.8202 0.8202 0.3028 0.9214 0.7840 0.7840 0.4430 0.5815 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.56234283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11720231
PAW double counting = 34610.87741221 -33941.38709813
entropy T*S EENTRO = -0.07412191
eigenvalues EBANDS = -2598.35075022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84139984 eV
energy without entropy = -445.76727793 energy(sigma->0) = -445.81669254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.9553411E-04 (-0.1415738E-05)
number of electron 325.9999955 magnetization
augmentation part 9.2290421 magnetization
Broyden mixing:
rms(total) = 0.15230E-02 rms(broyden)= 0.15088E-02
rms(prec ) = 0.17492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
6.9887 3.1432 2.2555 2.2172 2.2172 1.1044 1.1044 1.1311 1.1311 0.9966
0.9966 0.8167 0.8167 0.3028 0.8122 0.8122 0.4430 0.7744 0.5822 0.5822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.53309947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11695590
PAW double counting = 34610.93168673 -33941.44047845
entropy T*S EENTRO = -0.07406181
eigenvalues EBANDS = -2598.38079700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84149537 eV
energy without entropy = -445.76743356 energy(sigma->0) = -445.81680810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.8365965E-04 (-0.1544905E-05)
number of electron 325.9999955 magnetization
augmentation part 9.2293852 magnetization
Broyden mixing:
rms(total) = 0.43968E-03 rms(broyden)= 0.43180E-03
rms(prec ) = 0.46965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
7.3058 3.1224 2.6064 2.1284 2.1284 1.2222 1.2222 1.0291 1.0291 0.9785
0.9785 0.8186 0.8186 0.3028 0.8438 0.8438 0.7964 0.7964 0.4430 0.5823
0.5823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.52954272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11773679
PAW double counting = 34611.36310435 -33941.87138307
entropy T*S EENTRO = -0.07408750
eigenvalues EBANDS = -2598.38570562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84157903 eV
energy without entropy = -445.76749153 energy(sigma->0) = -445.81688320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2605871E-04 (-0.2891532E-06)
number of electron 325.9999955 magnetization
augmentation part 9.2292291 magnetization
Broyden mixing:
rms(total) = 0.50810E-03 rms(broyden)= 0.50768E-03
rms(prec ) = 0.57717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
7.5196 3.3523 2.6739 2.1763 1.9426 1.0760 1.0760 1.2706 1.2706 0.3028
1.0214 1.0214 1.0407 1.0407 0.8150 0.8150 0.4430 0.5822 0.5822 0.8047
0.8047 0.8281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.52273978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11815643
PAW double counting = 34611.00524244 -33941.51385730
entropy T*S EENTRO = -0.07407181
eigenvalues EBANDS = -2598.39263379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84160509 eV
energy without entropy = -445.76753328 energy(sigma->0) = -445.81691449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2239078E-04 (-0.3830027E-06)
number of electron 325.9999955 magnetization
augmentation part 9.2293110 magnetization
Broyden mixing:
rms(total) = 0.19716E-03 rms(broyden)= 0.19464E-03
rms(prec ) = 0.21508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
7.6306 3.3867 2.8880 2.3154 2.0632 1.0479 1.0479 1.1927 1.1927 0.3028
1.0091 1.0091 1.1440 1.0206 1.0206 0.8167 0.8167 0.4430 0.8253 0.8253
0.5822 0.5822 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.50856426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11778999
PAW double counting = 34610.50598860 -33941.01497202
entropy T*S EENTRO = -0.07408242
eigenvalues EBANDS = -2598.40608610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84162748 eV
energy without entropy = -445.76754507 energy(sigma->0) = -445.81693335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1389300E-04 (-0.1100917E-06)
number of electron 325.9999955 magnetization
augmentation part 9.2292528 magnetization
Broyden mixing:
rms(total) = 0.37484E-03 rms(broyden)= 0.37423E-03
rms(prec ) = 0.42852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
7.8055 3.8462 2.9965 2.6252 1.9505 1.5018 1.0427 1.0427 1.2301 1.2301
1.1576 1.1576 0.9817 0.9817 0.3028 0.8170 0.8170 0.4430 0.8166 0.8166
0.5822 0.5822 0.7945 0.7945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.49327931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11747546
PAW double counting = 34610.27348986 -33940.78217300
entropy T*S EENTRO = -0.07408133
eigenvalues EBANDS = -2598.42137179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84164138 eV
energy without entropy = -445.76756005 energy(sigma->0) = -445.81694760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.8808351E-05 (-0.1045918E-06)
number of electron 325.9999955 magnetization
augmentation part 9.2292528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24242.65642452
-Hartree energ DENC = -38932.48462010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11732547
PAW double counting = 34610.32669660 -33940.83518271
entropy T*S EENTRO = -0.07409790
eigenvalues EBANDS = -2598.43007027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84165019 eV
energy without entropy = -445.76755228 energy(sigma->0) = -445.81695088
--------------------------------------------------------------------------------------------------------
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 -89.9023 2 -89.9048 3 -89.8970 4 -89.8898 5 -90.0097
6 -90.0082 7 -89.7728 8 -90.2506 9 -89.7627 10 -90.2428
11 -89.8692 12 -89.8707 13 -89.9103 14 -89.9035 15 -89.9957
16 -90.2044 17 -90.1796 18 -89.8839 19 -90.2336 20 -89.9433
21 -90.2493 22 -89.9030 23 -89.9056 24 -89.9031 25 -89.8741
26 -89.9714 27 -90.1188 28 -89.7760 29 -90.2503 30 -89.8025
31 -90.2477 32 -89.8683 33 -89.9201 34 -89.8833 35 -89.9533
36 -90.1883 37 -90.3149 38 -89.8856 39 -90.2345 40 -89.9485
41 -90.2461 42 -90.0700 43 -76.1574 44 -76.8020 45 -77.0211
46 -77.0235 47 -76.7739 48 -76.2308 49 -77.0262 50 -77.0315
51 -76.3187 52 -76.7984 53 -77.0181 54 -77.0253 55 -76.7934
56 -76.5883 57 -77.0268 58 -77.0202 59 -39.9911 60 -40.3362
61 -40.3627 62 -39.8712 63 -39.3888 64 -40.3593 65 -40.3354
66 -39.9362 67 -39.9509 68 -40.3437 69 -40.3606 70 -39.8617
71 -40.3617 72 -40.3291 73 -38.0654 74 -68.0439 75 -80.3369
76 -79.4168 77 -80.3056 78 -80.0336 79 -77.9601 80 -79.1858
E-fermi : -0.9331 XC(G=0): -5.5262 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7670 2.00000
2 -24.2626 2.00000
3 -24.2423 2.00000
4 -23.5413 2.00000
5 -22.8148 2.00000
6 -22.3938 2.00000
7 -21.7631 2.00000
8 -21.7199 2.00000
9 -21.6347 2.00000
10 -21.2348 2.00000
11 -21.2337 2.00000
12 -21.2317 2.00000
13 -21.2258 2.00000
14 -21.0472 2.00000
15 -20.9989 2.00000
16 -20.7961 2.00000
17 -20.7357 2.00000
18 -20.6160 2.00000
19 -20.5448 2.00000
20 -20.4394 2.00000
21 -20.2944 2.00000
22 -20.1175 2.00000
23 -14.9753 2.00000
24 -12.4105 2.00000
25 -11.7186 2.00000
26 -11.4082 2.00000
27 -11.3383 2.00000
28 -10.9845 2.00000
29 -10.9199 2.00000
30 -10.7848 2.00000
31 -10.6098 2.00000
32 -10.4587 2.00000
33 -10.4509 2.00000
34 -10.3431 2.00000
35 -10.3293 2.00000
36 -10.2289 2.00000
37 -10.1513 2.00000
38 -10.0992 2.00000
39 -10.0900 2.00000
40 -10.0348 2.00000
41 -9.7201 2.00000
42 -9.6892 2.00000
43 -9.6678 2.00000
44 -9.6077 2.00000
45 -9.5314 2.00000
46 -9.3609 2.00000
47 -9.2431 2.00000
48 -9.2124 2.00000
49 -9.0765 2.00000
50 -8.8786 2.00000
51 -8.8625 2.00000
52 -8.7199 2.00000
53 -8.6797 2.00000
54 -8.5201 2.00000
55 -8.3405 2.00000
56 -8.1308 2.00000
57 -7.9084 2.00000
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60 -7.7619 2.00000
61 -7.6926 2.00000
62 -7.6266 2.00000
63 -7.5155 2.00000
64 -7.3354 2.00000
65 -7.1671 2.00000
66 -7.0589 2.00000
67 -7.0092 2.00000
68 -6.9585 2.00000
69 -6.9003 2.00000
70 -6.8955 2.00000
71 -6.8093 2.00000
72 -6.6892 2.00000
73 -6.6328 2.00000
74 -6.5417 2.00000
75 -6.4327 2.00000
76 -6.3155 2.00000
77 -6.3046 2.00000
78 -6.2820 2.00000
79 -6.1749 2.00000
80 -6.0661 2.00000
81 -5.8836 2.00000
82 -5.8582 2.00000
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84 -5.7478 2.00000
85 -5.6315 2.00000
86 -5.6138 2.00000
87 -5.5626 2.00000
88 -5.5351 2.00000
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90 -5.2264 2.00000
91 -5.1866 2.00000
92 -5.0936 2.00000
93 -5.0829 2.00000
94 -5.0494 2.00000
95 -5.0449 2.00000
96 -5.0332 2.00000
97 -4.9505 2.00000
98 -4.8529 2.00000
99 -4.8052 2.00000
100 -4.7791 2.00000
101 -4.7711 2.00000
102 -4.7325 2.00000
103 -4.7018 2.00000
104 -4.6775 2.00000
105 -4.6555 2.00000
106 -4.6080 2.00000
107 -4.5957 2.00000
108 -4.5148 2.00000
109 -4.4821 2.00000
110 -4.4765 2.00000
111 -4.4128 2.00000
112 -4.3145 2.00000
113 -4.2909 2.00000
114 -4.2233 2.00000
115 -4.1810 2.00000
116 -4.1724 2.00000
117 -4.1448 2.00000
118 -4.1341 2.00000
119 -4.0587 2.00000
120 -3.9875 2.00000
121 -3.9512 2.00000
122 -3.8632 2.00000
123 -3.8110 2.00000
124 -3.7802 2.00000
125 -3.7052 2.00000
126 -3.6987 2.00000
127 -3.6242 2.00000
128 -3.5973 2.00000
129 -3.5380 2.00000
130 -3.5220 2.00000
131 -3.5104 2.00000
132 -3.4618 2.00000
133 -3.4446 2.00000
134 -3.3457 2.00000
135 -3.2292 2.00000
136 -3.1959 2.00000
137 -2.8869 2.00000
138 -2.6713 2.00000
139 -2.6530 2.00000
140 -2.5910 2.00000
141 -2.4761 2.00000
142 -2.4044 2.00000
143 -2.3828 2.00000
144 -2.3448 2.00000
145 -2.3425 2.00000
146 -2.2920 2.00000
147 -2.2758 2.00000
148 -2.2647 2.00000
149 -2.2309 2.00000
150 -2.1680 2.00000
151 -2.1665 2.00000
152 -2.1174 2.00000
153 -2.0763 2.00000
154 -2.0129 2.00000
155 -1.9995 2.00000
156 -1.9022 2.00000
157 -1.8475 2.00000
158 -1.7736 2.00000
159 -1.6424 2.00001
160 -1.4944 2.00053
161 -1.0957 1.98655
162 -0.9727 1.32822
163 -0.9464 1.11189
164 -0.6402 -0.05841
165 0.2589 -0.00000
166 0.5807 -0.00000
167 0.5895 -0.00000
168 0.6514 -0.00000
169 0.6555 -0.00000
170 0.6631 -0.00000
171 0.8311 -0.00000
172 0.8731 -0.00000
173 0.9183 -0.00000
174 0.9333 -0.00000
175 1.0465 -0.00000
176 1.1291 -0.00000
177 1.1880 -0.00000
178 1.3155 -0.00000
179 1.5526 -0.00000
180 1.5691 -0.00000
181 1.6613 -0.00000
182 1.6764 -0.00000
183 2.0074 -0.00000
184 2.0256 -0.00000
185 2.0865 -0.00000
186 2.1659 -0.00000
187 2.2031 -0.00000
188 2.2576 -0.00000
189 2.3445 -0.00000
190 2.3812 -0.00000
191 2.4206 -0.00000
192 2.4342 -0.00000
193 2.4771 -0.00000
194 2.5106 -0.00000
195 2.5716 -0.00000
196 2.7345 -0.00000
197 2.7551 -0.00000
198 2.8134 -0.00000
199 2.9496 -0.00000
200 3.0246 -0.00000
201 3.1169 -0.00000
202 3.1240 -0.00000
203 3.1466 -0.00000
204 3.1827 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7657 2.00000
2 -24.2621 2.00000
3 -24.2423 2.00000
4 -23.5416 2.00000
5 -22.8135 2.00000
6 -22.3928 2.00000
7 -21.6071 2.00000
8 -21.6043 2.00000
9 -21.5737 2.00000
10 -21.5713 2.00000
11 -21.4641 2.00000
12 -21.4459 2.00000
13 -20.9162 2.00000
14 -20.9139 2.00000
15 -20.8768 2.00000
16 -20.8741 2.00000
17 -20.6221 2.00000
18 -20.6113 2.00000
19 -20.5916 2.00000
20 -20.5388 2.00000
21 -20.2983 2.00000
22 -20.1176 2.00000
23 -14.9742 2.00000
24 -11.8795 2.00000
25 -11.8778 2.00000
26 -11.2409 2.00000
27 -11.2281 2.00000
28 -10.9990 2.00000
29 -10.9903 2.00000
30 -10.8749 2.00000
31 -10.8694 2.00000
32 -10.7055 2.00000
33 -10.6782 2.00000
34 -10.5636 2.00000
35 -10.5294 2.00000
36 -10.3475 2.00000
37 -10.3422 2.00000
38 -10.3144 2.00000
39 -10.2998 2.00000
40 -9.7532 2.00000
41 -9.7299 2.00000
42 -9.6330 2.00000
43 -9.6143 2.00000
44 -9.5744 2.00000
45 -9.4499 2.00000
46 -9.4439 2.00000
47 -9.4213 2.00000
48 -9.3216 2.00000
49 -9.2352 2.00000
50 -8.7222 2.00000
51 -8.6788 2.00000
52 -8.5887 2.00000
53 -8.5128 2.00000
54 -8.4956 2.00000
55 -8.4126 2.00000
56 -8.2657 2.00000
57 -8.0770 2.00000
58 -7.7227 2.00000
59 -7.6582 2.00000
60 -7.5912 2.00000
61 -7.5806 2.00000
62 -7.4883 2.00000
63 -7.4011 2.00000
64 -7.2872 2.00000
65 -7.0376 2.00000
66 -6.9176 2.00000
67 -6.8346 2.00000
68 -6.7525 2.00000
69 -6.7153 2.00000
70 -6.6557 2.00000
71 -6.5000 2.00000
72 -6.4557 2.00000
73 -6.3617 2.00000
74 -6.2241 2.00000
75 -6.1399 2.00000
76 -6.0749 2.00000
77 -6.0292 2.00000
78 -5.9834 2.00000
79 -5.9524 2.00000
80 -5.8370 2.00000
81 -5.8129 2.00000
82 -5.6858 2.00000
83 -5.6111 2.00000
84 -5.5173 2.00000
85 -5.5112 2.00000
86 -5.4587 2.00000
87 -5.4297 2.00000
88 -5.4183 2.00000
89 -5.3860 2.00000
90 -5.3384 2.00000
91 -5.2813 2.00000
92 -5.2745 2.00000
93 -5.2145 2.00000
94 -5.1935 2.00000
95 -5.0927 2.00000
96 -5.0515 2.00000
97 -5.0249 2.00000
98 -4.9937 2.00000
99 -4.9620 2.00000
100 -4.9363 2.00000
101 -4.8908 2.00000
102 -4.8296 2.00000
103 -4.7505 2.00000
104 -4.7353 2.00000
105 -4.6426 2.00000
106 -4.6289 2.00000
107 -4.5768 2.00000
108 -4.5465 2.00000
109 -4.5220 2.00000
110 -4.4802 2.00000
111 -4.4509 2.00000
112 -4.3743 2.00000
113 -4.3595 2.00000
114 -4.3293 2.00000
115 -4.2723 2.00000
116 -4.2143 2.00000
117 -4.2054 2.00000
118 -4.1466 2.00000
119 -4.1151 2.00000
120 -4.0489 2.00000
121 -4.0072 2.00000
122 -3.9641 2.00000
123 -3.9242 2.00000
124 -3.8992 2.00000
125 -3.8653 2.00000
126 -3.8258 2.00000
127 -3.7952 2.00000
128 -3.7434 2.00000
129 -3.6610 2.00000
130 -3.6370 2.00000
131 -3.4814 2.00000
132 -3.3893 2.00000
133 -3.3693 2.00000
134 -3.3551 2.00000
135 -3.2988 2.00000
136 -3.2753 2.00000
137 -3.2493 2.00000
138 -3.1452 2.00000
139 -3.1111 2.00000
140 -3.0685 2.00000
141 -3.0280 2.00000
142 -2.9597 2.00000
143 -2.9434 2.00000
144 -2.8488 2.00000
145 -2.6397 2.00000
146 -2.5576 2.00000
147 -2.3867 2.00000
148 -2.3797 2.00000
149 -2.2723 2.00000
150 -2.2509 2.00000
151 -2.2074 2.00000
152 -2.1833 2.00000
153 -2.1649 2.00000
154 -2.1411 2.00000
155 -2.0950 2.00000
156 -2.0838 2.00000
157 -1.9865 2.00000
158 -1.9248 2.00000
159 -1.8916 2.00000
160 -1.8440 2.00000
161 -1.8184 2.00000
162 -1.7094 2.00000
163 -1.6716 2.00000
164 -0.9496 1.13930
165 0.3385 -0.00000
166 0.3549 -0.00000
167 0.7921 -0.00000
168 0.8022 -0.00000
169 1.4754 -0.00000
170 1.5227 -0.00000
171 1.5699 -0.00000
172 1.5796 -0.00000
173 1.6028 -0.00000
174 1.6174 -0.00000
175 1.7280 -0.00000
176 1.7458 -0.00000
177 1.9049 -0.00000
178 1.9378 -0.00000
179 2.1539 -0.00000
180 2.1716 -0.00000
181 2.1878 -0.00000
182 2.2205 -0.00000
183 2.3071 -0.00000
184 2.3178 -0.00000
185 2.3250 -0.00000
186 2.3552 -0.00000
187 2.3667 -0.00000
188 2.4122 -0.00000
189 2.5310 -0.00000
190 2.5636 -0.00000
191 2.5923 -0.00000
192 2.6313 -0.00000
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194 2.8063 -0.00000
195 3.2548 -0.00000
196 3.2709 -0.00000
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198 3.3959 -0.00000
199 3.4327 -0.00000
200 3.4430 -0.00000
201 3.4814 -0.00000
202 3.5006 -0.00000
203 3.5737 -0.00000
204 3.6147 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7665 2.00000
2 -24.2623 2.00000
3 -24.2418 2.00000
4 -23.5410 2.00000
5 -22.8141 2.00000
6 -22.3933 2.00000
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10 -21.2339 2.00000
11 -21.2338 2.00000
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105 -4.6201 2.00000
106 -4.6132 2.00000
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128 -3.4862 2.00000
129 -3.4817 2.00000
130 -3.4614 2.00000
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133 -3.3519 2.00000
134 -3.1912 2.00000
135 -3.1660 2.00000
136 -3.0143 2.00000
137 -2.9911 2.00000
138 -2.9081 2.00000
139 -2.8726 2.00000
140 -2.7952 2.00000
141 -2.7398 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 30459.77497-36184.84309 29967.65885 37.37444 88.48207 -25.84491
Hartree 34854.59315-29803.93055 33881.73894 -1.79825 84.34949 3.30705
E(xc) -1328.21979 -1329.77754 -1327.54613 0.24357 -0.09280 -0.29664
Local -69572.92729 61722.61411-68070.51663 -34.34674 -175.62604 12.46005
n-local 889.64081 906.90380 908.58158 -0.84630 0.33599 3.82244
augment -22.23689 -20.80940 -24.24906 -0.19585 -0.08357 1.09465
Kinetic 4568.35725 4546.73569 4501.77468 -2.29827 3.75263 5.32286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4611427 -18.5503343 -18.0011334 -1.8673882 1.1177754 -0.1345116
in kB -4.9218219 -14.1308506 -13.7124929 -1.4224964 0.8514735 -0.1024652
external PRESSURE = -10.9217218 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.884E+02 0.311E+02 -.454E+02 0.895E+02 -.355E+02 0.510E+01 -.108E+01 0.443E+01 0.978E-04 -.662E-03 0.974E-04
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.814E+00 -.468E+01 0.690E-05 0.337E-03 -.186E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.868E+00 0.471E+01 0.208E-04 0.227E-03 -.158E-04
0.393E+02 -.856E+02 -.279E+02 -.442E+02 0.867E+02 0.322E+02 0.491E+01 -.102E+01 -.430E+01 -.104E-03 -.658E-03 0.769E-04
0.992E+01 -.104E+03 0.130E+02 -.989E+01 0.108E+03 -.181E+02 0.892E-01 -.426E+01 0.541E+01 -.372E-03 -.912E-03 0.255E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.187E-05 0.231E-03 0.988E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 0.658E-05 0.334E-03 0.735E-05
-.244E+02 -.123E+03 0.230E+02 0.291E+02 0.130E+03 -.232E+02 -.476E+01 -.627E+01 0.162E+00 -.227E-04 -.872E-03 -.147E-03
0.381E+02 -.854E+02 0.299E+02 -.433E+02 0.864E+02 -.342E+02 0.521E+01 -.102E+01 0.428E+01 0.643E-04 -.694E-03 0.343E-04
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.829E+00 -.470E+01 -.133E-05 0.332E-03 -.245E-04
-.416E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 -.613E-05 0.227E-03 0.144E-05
0.319E+02 -.848E+02 -.314E+02 -.366E+02 0.858E+02 0.357E+02 0.476E+01 -.921E+00 -.434E+01 -.134E-04 -.659E-03 0.558E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.861E+00 -.470E+01 0.212E-05 0.226E-03 0.148E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.466E+01 -.428E-05 0.335E-03 0.124E-04
-.370E+00 -.501E+02 0.134E+02 0.725E+00 0.410E+02 -.150E+02 -.308E+00 0.796E+01 0.144E+01 -.845E-04 0.152E-02 0.569E-04
0.148E+02 -.596E+03 -.454E+02 -.186E+02 0.611E+03 0.437E+02 0.357E+01 -.149E+02 0.179E+01 -.799E-03 -.561E-03 -.155E-03
-.206E+03 -.825E+03 -.603E+02 0.251E+03 0.840E+03 0.535E+02 -.449E+02 -.154E+02 0.673E+01 0.461E-02 -.269E-02 0.241E-02
0.122E+03 -.867E+03 0.339E+03 -.136E+03 0.887E+03 -.376E+03 0.141E+02 -.200E+02 0.374E+02 -.284E-02 -.268E-02 -.355E-02
0.510E+02 -.806E+03 -.326E+03 -.637E+02 0.821E+03 0.370E+03 0.128E+02 -.149E+02 -.434E+02 0.152E-02 -.308E-02 0.555E-02
0.188E+03 -.772E+03 -.335E+02 -.213E+03 0.785E+03 0.418E+02 0.248E+02 -.121E+02 -.818E+01 -.500E-02 -.478E-02 -.165E-02
0.156E+02 -.832E+03 -.322E+02 -.178E+02 0.882E+03 0.410E+02 0.209E+01 -.487E+02 -.853E+01 -.312E-03 0.571E-02 0.567E-03
-.234E+03 -.685E+03 0.236E+03 0.263E+03 0.689E+03 -.250E+03 -.291E+02 -.554E+01 0.141E+02 0.159E-02 -.636E-02 -.754E-02
-----------------------------------------------------------------------------------------------
-.887E+02 0.740E+02 0.427E+02 -.227E-12 -.114E-11 -.142E-12 0.887E+02 -.739E+02 -.427E+02 -.226E-02 -.686E-01 -.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51047 7.80285 0.67510 0.001637 0.002188 0.000913
6.51585 9.76068 4.81410 0.002821 -0.003777 0.006681
0.76266 7.79414 2.08404 0.002978 -0.000790 0.004900
0.76469 9.71695 3.44186 -0.003148 0.004218 -0.004930
6.59575 13.75618 4.76415 0.015458 0.102498 0.087074
0.78908 13.61851 3.30040 -0.011249 0.025485 -0.033755
6.48882 11.63212 0.72374 -0.001936 -0.000719 -0.000092
6.48286 5.82889 4.79277 0.001672 -0.000984 0.002407
0.76081 11.61714 2.07928 0.000729 0.005565 0.011667
0.73333 5.80856 3.39855 0.000914 -0.001753 -0.003326
2.64225 16.62357 5.63770 0.562619 0.513766 -0.544800
6.51629 7.81036 6.12458 -0.000379 -0.003491 -0.003289
6.50894 9.74738 10.17550 -0.002238 0.004437 0.006683
0.76550 7.84605 7.53067 0.000800 0.001891 -0.000563
0.77271 9.83945 8.81327 -0.004908 -0.006230 -0.002317
6.53558 13.61879 10.30398 -0.031584 -0.004320 0.028970
0.80018 13.73942 8.89617 0.007673 0.374807 -0.084207
6.52553 11.76432 6.06895 -0.009577 0.006816 -0.010245
6.48281 5.80962 10.21382 0.002300 0.002278 0.004521
0.77764 11.81973 7.47980 -0.000733 -0.057243 -0.037338
0.73685 5.84125 8.83162 0.003321 0.001834 -0.002495
2.67984 7.80385 0.67692 -0.000028 -0.000764 0.000216
2.68524 9.74173 4.80462 -0.004128 0.001178 -0.002962
4.59584 7.80987 2.08435 -0.000264 0.001179 0.005113
4.60415 9.73551 3.44460 0.003594 -0.001732 0.004589
2.67342 13.67215 4.72029 0.024191 0.253197 0.099189
4.64776 13.75965 3.40501 0.022863 -0.023469 -0.100045
2.71778 11.62525 0.75057 0.003888 0.006205 0.005140
2.64757 5.81852 4.79157 0.001300 -0.000725 0.002957
4.61550 11.70211 2.17807 0.009846 -0.037076 -0.019149
4.56570 5.82311 3.40176 0.001928 0.001688 -0.002959
2.67496 7.79747 6.12178 0.002257 0.003183 -0.003841
2.69510 9.75125 10.18266 -0.003469 0.003613 0.010134
4.59448 7.82179 7.51562 0.001899 0.000160 0.002994
4.60132 9.80181 8.79838 -0.003178 0.001924 0.002038
2.71680 13.60580 10.33529 0.023507 0.009691 0.023665
4.60677 13.72003 8.86979 0.008036 0.015113 -0.005984
2.69446 11.72800 6.07334 0.012110 0.023118 0.004261
2.65303 5.81043 10.21583 0.003183 -0.001060 0.002699
4.61014 11.77975 7.48177 0.006010 0.005841 0.010365
4.56715 5.82852 8.82820 0.004404 -0.001867 -0.004096
4.54657 16.78172 8.04032 -0.105173 0.026570 0.026028
2.45693 14.93207 5.74633 0.377555 0.187799 -0.365324
0.86771 14.93367 2.25692 0.003706 -0.045527 0.018414
2.56602 4.51076 5.85433 0.001337 -0.002664 -0.000870
0.64814 4.49755 2.34018 0.000124 -0.004560 -0.001257
2.78701 14.93444 0.50643 -0.013050 -0.027079 -0.015398
0.83847 15.29526 8.46491 -0.025023 0.107001 -0.163903
2.56651 4.50637 0.44484 -0.000272 -0.003344 -0.000400
0.65219 4.56211 7.73571 -0.002725 0.000141 -0.002000
6.70177 14.96997 5.86383 0.016062 -0.106135 -0.044757
4.73606 14.97719 2.25474 -0.046861 -0.011109 0.098053
6.39549 4.52498 5.85975 0.001317 -0.003705 -0.001989
4.48338 4.51480 2.33982 0.001257 -0.003255 -0.000428
6.60552 14.95072 0.47196 0.000416 -0.022160 -0.025721
4.56374 15.12472 8.04913 0.031567 -0.121905 0.040747
6.39793 4.50563 0.44289 0.000444 -0.001229 0.000194
4.48118 4.54244 7.74059 -0.000392 -0.003321 -0.001214
0.10096 15.05554 1.61016 0.003945 -0.001486 0.016379
7.15525 4.44215 6.51218 0.002102 0.001344 0.000303
1.40659 4.40777 1.68857 0.002883 -0.001259 -0.000670
2.01863 15.04985 1.16124 0.008642 -0.000682 -0.006993
0.82993 15.89001 7.64855 0.113806 -0.375968 0.257147
7.15636 4.41316 1.09446 0.002743 -0.002150 -0.000553
1.41462 4.46371 7.08804 0.003183 -0.000798 0.000020
7.31298 15.74298 5.81650 -0.056308 -0.016272 -0.091102
3.94990 15.09118 1.62880 0.012412 -0.008654 0.035772
3.32427 4.42631 6.50788 0.002827 0.000295 -0.001590
5.24193 4.42236 1.68856 0.001985 -0.000584 -0.001858
5.84940 15.05312 1.14586 -0.005456 0.009129 0.002609
3.32524 4.41734 1.09636 0.001127 0.000044 0.001521
5.24224 4.45287 7.09006 0.002831 -0.003240 -0.000817
3.38421 19.06909 7.00962 0.045836 -1.206662 -0.193327
3.47114 17.42771 6.91983 -0.315320 -0.134177 0.148426
6.05305 17.24422 7.82206 0.081987 0.037962 -0.044582
2.07146 17.29195 4.27051 -0.325637 -0.199336 0.211624
4.13574 17.22781 9.51610 0.007802 0.001853 0.157426
1.07586 16.78722 6.36688 -0.216889 0.034424 0.178264
3.34711 19.99936 7.17339 -0.069463 1.459117 0.228818
4.22297 16.67387 4.90599 -0.200444 -0.784290 0.082228
-----------------------------------------------------------------------------------
total drift: 0.053726 0.013422 0.079778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8416501850 eV
energy without entropy= -445.7675522823 energy(sigma->0) = -445.81695088
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.719
5 0.704 0.918 0.170 1.792
6 0.712 0.924 0.152 1.788
7 0.727 0.938 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.149 1.771
11 0.597 0.890 0.452 1.939
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.718 0.903 0.153 1.774
17 0.708 0.903 0.183 1.794
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.914 0.054 1.695
21 0.706 0.914 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.932 0.062 1.716
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.707 0.922 0.173 1.802
27 0.712 0.901 0.151 1.764
28 0.727 0.938 0.059 1.723
29 0.707 0.915 0.148 1.769
30 0.729 0.924 0.057 1.710
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
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 0.905 0.154 1.777
37 0.707 0.900 0.174 1.781
38 0.727 0.923 0.056 1.706
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.630 0.959 0.490 2.080
43 1.246 2.941 0.006 4.193
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.238 2.952 0.007 4.198
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.246 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 2.935 0.009 4.192
56 1.238 2.968 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 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 0.134 0.006 0.000 0.141
63 0.131 0.006 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.141 0.008 0.001 0.150
74 1.014 2.071 0.007 3.091
75 1.474 3.751 0.006 5.231
76 1.474 3.749 0.005 5.228
77 1.474 3.749 0.006 5.229
78 1.471 3.749 0.003 5.223
79 1.471 3.759 0.008 5.237
80 1.479 3.709 0.004 5.192
--------------------------------------------------
tot 61.81 110.32 5.02 177.16
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 832.750
User time (sec): 830.975
System time (sec): 1.776
Elapsed time (sec): 832.844
Maximum memory used (kb): 1600276.
Average memory used (kb): N/A
Minor page faults: 174562
Major page faults: 0
Voluntary context switches: 9871