./iterations/neb0_image09_iter15_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 11:22:54
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 0.861 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 0.347 0.658 0.519- 76 1.61 43 1.72 74 1.72 80 1.74 78 1.77
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 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.63 16 2.39 20 2.39 36 2.40
18 0.851 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 15 2.39 17 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 0.063- 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 22 2.38 1 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 0.435- 43 1.63 6 2.36 38 2.38 27 2.38
27 0.607 0.543 0.314- 52 1.67 26 2.38 5 2.38 30 2.39
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 2.39
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 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.352 0.463 0.560- 23 2.36 26 2.38 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 0.594 0.662 0.743- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.325 0.590 0.528- 26 1.63 11 1.72
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 0.780- 63 0.99 17 1.63
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 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.209- 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 0.043- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.62 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 0.99
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 0.536- 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 0.752 0.646- 79 1.02
74 0.450 0.688 0.641- 42 1.69 11 1.72
75 0.791 0.681 0.721- 42 1.60
76 0.267 0.682 0.393- 11 1.61
77 0.540 0.680 0.879- 42 1.60
78 0.139 0.663 0.588- 11 1.77
79 0.436 0.791 0.662- 73 1.02
80 0.554 0.658 0.454- 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)
0.849574650 0.308078200 0.062344370
0.850264300 0.385387620 0.444259080
0.099520160 0.307730790 0.192327910
0.099739530 0.383675790 0.317579070
0.860761120 0.543226530 0.439596070
0.102906390 0.537742410 0.304609400
0.846815940 0.459282190 0.066760190
0.845969530 0.230128340 0.442243890
0.099295230 0.458708660 0.191931920
0.095675780 0.229325420 0.313600150
0.346799620 0.657876310 0.518597080
0.850299810 0.308366660 0.565125690
0.849330000 0.384853230 0.938975610
0.099868730 0.309769180 0.694824310
0.100785150 0.388444110 0.813217610
0.852583850 0.537685690 0.950849500
0.104294080 0.542551330 0.821056120
0.851433430 0.464511840 0.559995270
0.845975080 0.229375130 0.942489130
0.101417090 0.466570690 0.690064570
0.096140510 0.230613800 0.814933210
0.349677520 0.308110690 0.062505450
0.350353450 0.384662660 0.443318170
0.599704660 0.308348890 0.192335640
0.600813870 0.384380650 0.317883850
0.349078700 0.540150800 0.435489120
0.606785680 0.543000000 0.313681410
0.354569860 0.459026620 0.069240420
0.345487770 0.229725630 0.442136120
0.602290610 0.461910050 0.200783480
0.595806400 0.229893840 0.313894620
0.349068180 0.307879170 0.564879380
0.351629460 0.385002280 0.939637360
0.599544690 0.308818690 0.693493040
0.600396500 0.387008160 0.811904570
0.354517960 0.537211390 0.953670760
0.601230440 0.541685800 0.818619940
0.351717100 0.463120220 0.560489950
0.346214500 0.229396230 0.942659300
0.601617050 0.465106070 0.690479030
0.595990990 0.230111590 0.814614530
0.593567920 0.662464870 0.742527400
0.325000740 0.590332130 0.528102290
0.113262420 0.589565850 0.208393160
0.334838340 0.178091740 0.540226130
0.084559940 0.177558590 0.215928090
0.363611130 0.589622510 0.046653890
0.109364780 0.604353320 0.780449430
0.334885950 0.177901240 0.041052990
0.085061280 0.180101510 0.713805300
0.874100100 0.591034710 0.540737120
0.617573650 0.591388620 0.208669040
0.834575720 0.178645790 0.540713810
0.585047320 0.178229970 0.215899300
0.861985770 0.590268650 0.043444340
0.595605430 0.596950670 0.742829290
0.834882840 0.177879640 0.040876680
0.584748240 0.179326790 0.714254010
0.013176860 0.594441280 0.148729080
0.933725990 0.175386630 0.600925080
0.183555300 0.174021400 0.155810410
0.263410450 0.594221990 0.107118000
0.107788850 0.626914920 0.706206760
0.933870090 0.174229600 0.100993030
0.184595010 0.176219170 0.654060220
0.953758250 0.621591360 0.535912240
0.515419230 0.595806570 0.150445220
0.433807980 0.174765570 0.600521670
0.684034250 0.174588310 0.155796260
0.763299610 0.594371330 0.105706450
0.433907800 0.174396120 0.101173530
0.684087800 0.175793060 0.654237080
0.441959570 0.751525520 0.646341300
0.450262700 0.688147650 0.640906080
0.790703630 0.680846830 0.721459550
0.267119640 0.682461580 0.393318840
0.539909450 0.680279080 0.878801540
0.138823140 0.662977430 0.587852590
0.436310320 0.791141000 0.662475540
0.553899850 0.658137960 0.453802270
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)
0.84957465 0.30807820 0.06234437
0.85026430 0.38538762 0.44425908
0.09952016 0.30773079 0.19232791
0.09973953 0.38367579 0.31757907
0.86076112 0.54322653 0.43959607
0.10290639 0.53774241 0.30460940
0.84681594 0.45928219 0.06676019
0.84596953 0.23012834 0.44224389
0.09929523 0.45870866 0.19193192
0.09567578 0.22932542 0.31360015
0.34679962 0.65787631 0.51859708
0.85029981 0.30836666 0.56512569
0.84933000 0.38485323 0.93897561
0.09986873 0.30976918 0.69482431
0.10078515 0.38844411 0.81321761
0.85258385 0.53768569 0.95084950
0.10429408 0.54255133 0.82105612
0.85143343 0.46451184 0.55999527
0.84597508 0.22937513 0.94248913
0.10141709 0.46657069 0.69006457
0.09614051 0.23061380 0.81493321
0.34967752 0.30811069 0.06250545
0.35035345 0.38466266 0.44331817
0.59970466 0.30834889 0.19233564
0.60081387 0.38438065 0.31788385
0.34907870 0.54015080 0.43548912
0.60678568 0.54300000 0.31368141
0.35456986 0.45902662 0.06924042
0.34548777 0.22972563 0.44213612
0.60229061 0.46191005 0.20078348
0.59580640 0.22989384 0.31389462
0.34906818 0.30787917 0.56487938
0.35162946 0.38500228 0.93963736
0.59954469 0.30881869 0.69349304
0.60039650 0.38700816 0.81190457
0.35451796 0.53721139 0.95367076
0.60123044 0.54168580 0.81861994
0.35171710 0.46312022 0.56048995
0.34621450 0.22939623 0.94265930
0.60161705 0.46510607 0.69047903
0.59599099 0.23011159 0.81461453
0.59356792 0.66246487 0.74252740
0.32500074 0.59033213 0.52810229
0.11326242 0.58956585 0.20839316
0.33483834 0.17809174 0.54022613
0.08455994 0.17755859 0.21592809
0.36361113 0.58962251 0.04665389
0.10936478 0.60435332 0.78044943
0.33488595 0.17790124 0.04105299
0.08506128 0.18010151 0.71380530
0.87410010 0.59103471 0.54073712
0.61757365 0.59138862 0.20866904
0.83457572 0.17864579 0.54071381
0.58504732 0.17822997 0.21589930
0.86198577 0.59026865 0.04344434
0.59560543 0.59695067 0.74282929
0.83488284 0.17787964 0.04087668
0.58474824 0.17932679 0.71425401
0.01317686 0.59444128 0.14872908
0.93372599 0.17538663 0.60092508
0.18355530 0.17402140 0.15581041
0.26341045 0.59422199 0.10711800
0.10778885 0.62691492 0.70620676
0.93387009 0.17422960 0.10099303
0.18459501 0.17621917 0.65406022
0.95375825 0.62159136 0.53591224
0.51541923 0.59580657 0.15044522
0.43380798 0.17476557 0.60052167
0.68403425 0.17458831 0.15579626
0.76329961 0.59437133 0.10570645
0.43390780 0.17439612 0.10117353
0.68408780 0.17579306 0.65423708
0.44195957 0.75152552 0.64634130
0.45026270 0.68814765 0.64090608
0.79070363 0.68084683 0.72145955
0.26711964 0.68246158 0.39331884
0.53990945 0.68027908 0.87880154
0.13882314 0.66297743 0.58785259
0.43631032 0.79114100 0.66247554
0.55389985 0.65813796 0.45380227
position of ions in cartesian coordinates (Angst):
6.51037550 7.80245011 0.67564215
6.51566036 9.76040394 4.81455116
0.76263294 7.79365153 2.08430757
0.76431399 9.71704979 3.44168695
6.59609854 13.75786374 4.76401691
0.78858196 13.61897182 3.30113127
6.48923523 11.63187260 0.72349754
6.48274911 5.82827636 4.79271202
0.76090928 11.61734726 2.08001612
0.73317307 5.80794145 3.39856636
2.65756017 16.66150700 5.62017139
6.51593247 7.80975570 6.12441404
6.50850072 9.74686987 10.17592282
0.76530406 7.84527621 7.52999170
0.77232668 9.83781322 8.81305068
6.53343530 13.61753532 10.30460325
0.79921596 13.74076349 8.89799865
6.52461952 11.76431976 6.06881434
6.48279164 5.80920042 10.21399975
0.77716930 11.81646261 7.47840916
0.73673434 5.84057122 8.83164308
2.67961380 7.80327296 0.67738781
2.68479352 9.74204346 4.80435427
4.59559678 7.80930566 2.08439134
4.60409677 9.73490122 3.44498993
2.67502499 13.67996719 4.71950882
4.64985934 13.75212660 3.39944700
2.71710429 11.62539998 0.75037643
2.64750733 5.81807725 4.79154409
4.61541317 11.69842631 2.17594278
4.56572402 5.82233737 3.40175761
2.67494437 7.79740944 6.12174471
2.69457171 9.75064474 10.18309438
4.59437091 7.82120391 7.51556438
4.60089842 9.80144606 8.79882092
2.71670658 13.60552311 10.33517798
4.60728898 13.71884291 8.87159713
2.69524331 11.72907532 6.07417532
2.65307633 5.80973480 10.21584393
4.61025162 11.77936935 7.48290077
4.56713856 5.82785215 8.82818946
4.54857033 16.77771779 8.04696249
2.49051317 14.95086959 5.72318182
0.86794125 14.93146263 2.25841086
2.56589968 4.51038703 5.85457103
0.64799128 4.49688436 2.34006885
2.78638845 14.93289761 0.50560034
0.83807325 15.30597305 8.45793339
2.56626452 4.50556238 0.44490193
0.65183309 4.56128686 7.73569363
6.69831648 14.96866327 5.86010876
4.73252864 14.97762647 2.26140064
6.39543720 4.52441901 5.85985614
4.48327612 4.51388787 2.33975685
6.60548315 14.94926188 0.47081761
4.56418397 15.11849206 8.05023415
6.39779069 4.50501534 0.44299121
4.48098424 4.54166615 7.74055641
0.10097560 15.05493875 1.61181571
7.15523563 4.44187687 6.51238133
1.40660262 4.40730078 1.68855792
2.01854062 15.04938496 1.16086562
0.82599674 15.87737265 7.65334627
7.15633989 4.41257370 1.09448772
1.41457002 4.46296194 7.08822066
7.30874485 15.74254710 5.80782028
3.94970910 15.08951635 1.63041396
3.32431393 4.42614778 6.50800947
5.24182286 4.42165846 1.68840458
5.84924124 15.05316718 1.14556828
3.32507886 4.41679101 1.09644385
5.24223322 4.45217020 7.09013734
3.38678038 19.03328562 7.00456872
3.45040810 17.42816501 6.94566582
6.05924099 17.24326299 7.81864472
2.04696451 17.28415847 4.26249853
4.13738011 17.22888404 9.52380078
1.06381560 16.79069899 6.37071136
3.34348961 20.03659519 7.17941967
4.24458994 16.66813360 4.91797319
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2366
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) : 0.2095278E+04 (-0.1160998E+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 = 24183.76428014
-Hartree energ DENC = -38361.59084140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15747763
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00318882
eigenvalues EBANDS = -537.13739561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.27768482 eV
energy without entropy = 2095.28087364 energy(sigma->0) = 2095.27874776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237236E+04 (-0.2148446E+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 = 24183.76428014
-Hartree energ DENC = -38361.59084140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15747763
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02182727
eigenvalues EBANDS = -2774.39862264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95852612 eV
energy without entropy = -141.98035339 energy(sigma->0) = -141.96580188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3243092E+03 (-0.3208800E+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 = 24183.76428014
-Hartree energ DENC = -38361.59084140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15747763
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01418873
eigenvalues EBANDS = -3098.67176486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.26768434 eV
energy without entropy = -466.25349561 energy(sigma->0) = -466.26295476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1274631E+02 (-0.1269644E+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 = 24183.76428014
-Hartree energ DENC = -38361.59084140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15747763
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01620429
eigenvalues EBANDS = -3111.41605570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.01399074 eV
energy without entropy = -478.99778645 energy(sigma->0) = -479.00858931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4563889E+00 (-0.4561553E+00)
number of electron 325.9999868 magnetization
augmentation part 12.1972532 magnetization
Broyden mixing:
rms(total) = 0.42640E+01 rms(broyden)= 0.42608E+01
rms(prec ) = 0.44483E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38361.59084140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15747763
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01626131
eigenvalues EBANDS = -3111.87238760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.47037966 eV
energy without entropy = -479.45411835 energy(sigma->0) = -479.46495923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3222857E+02 (-0.1431792E+02)
number of electron 325.9999873 magnetization
augmentation part 9.4216076 magnetization
Broyden mixing:
rms(total) = 0.27027E+01 rms(broyden)= 0.27008E+01
rms(prec ) = 0.27628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38765.70394029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36328773
PAW double counting = 19877.90977356 -19208.90352908
entropy T*S EENTRO = 0.00786015
eigenvalues EBANDS = -2695.56142064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.24181422 eV
energy without entropy = -447.24967437 energy(sigma->0) = -447.24443427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1545647E+01 (-0.6965022E+01)
number of electron 325.9999897 magnetization
augmentation part 9.0938925 magnetization
Broyden mixing:
rms(total) = 0.13593E+01 rms(broyden)= 0.13575E+01
rms(prec ) = 0.14263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
1.1944 0.7954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38818.02642725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31161929
PAW double counting = 26816.48803506 -26147.47067755
entropy T*S EENTRO = -0.01171195
eigenvalues EBANDS = -2648.72445328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.78746132 eV
energy without entropy = -448.77574938 energy(sigma->0) = -448.78355734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.2399840E+01 (-0.7904895E+00)
number of electron 325.9999877 magnetization
augmentation part 9.0194725 magnetization
Broyden mixing:
rms(total) = 0.96275E+00 rms(broyden)= 0.96040E+00
rms(prec ) = 0.10358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
1.3267 1.2481 0.5059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38825.77511381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.85920303
PAW double counting = 30722.94771123 -30053.52874942
entropy T*S EENTRO = -0.00182486
eigenvalues EBANDS = -2641.53500168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.38762116 eV
energy without entropy = -446.38579630 energy(sigma->0) = -446.38701287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5058099E+00 (-0.2105811E+01)
number of electron 325.9999895 magnetization
augmentation part 9.4097787 magnetization
Broyden mixing:
rms(total) = 0.54296E+00 rms(broyden)= 0.53906E+00
rms(prec ) = 0.62587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1446
2.2273 0.9640 0.9640 0.4229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38842.34316275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.23776776
PAW double counting = 32834.66126580 -32165.06745237
entropy T*S EENTRO = -0.00788082
eigenvalues EBANDS = -2627.02012302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89343105 eV
energy without entropy = -446.88555023 energy(sigma->0) = -446.89080411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1023708E+01 (-0.8970651E-01)
number of electron 325.9999883 magnetization
augmentation part 9.2174872 magnetization
Broyden mixing:
rms(total) = 0.21331E+00 rms(broyden)= 0.21086E+00
rms(prec ) = 0.22986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
2.2960 1.0444 1.0444 0.9085 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38872.37758736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30001939
PAW double counting = 34896.77110456 -34227.43650306
entropy T*S EENTRO = -0.06264083
eigenvalues EBANDS = -2598.71026996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86972291 eV
energy without entropy = -445.80708208 energy(sigma->0) = -445.84884264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3169990E-01 (-0.8809358E-01)
number of electron 325.9999891 magnetization
augmentation part 9.2543031 magnetization
Broyden mixing:
rms(total) = 0.19111E+00 rms(broyden)= 0.19001E+00
rms(prec ) = 0.22454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.2495 1.5196 0.9401 0.9401 0.5445 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38876.20148799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75513381
PAW double counting = 34985.88830974 -34316.51840070
entropy T*S EENTRO = -0.06142289
eigenvalues EBANDS = -2595.40970912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90142281 eV
energy without entropy = -445.83999992 energy(sigma->0) = -445.88094851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1875043E-01 (-0.8590338E-01)
number of electron 325.9999882 magnetization
augmentation part 9.1231719 magnetization
Broyden mixing:
rms(total) = 0.29114E+00 rms(broyden)= 0.28939E+00
rms(prec ) = 0.32839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.2866 2.2866 0.9222 0.9222 0.9335 0.5096 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38874.60561824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83788724
PAW double counting = 34888.75460866 -34219.32558004
entropy T*S EENTRO = -0.04905357
eigenvalues EBANDS = -2597.17857164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92017324 eV
energy without entropy = -445.87111967 energy(sigma->0) = -445.90382205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.7349271E-01 (-0.1878429E+00)
number of electron 325.9999895 magnetization
augmentation part 9.3288524 magnetization
Broyden mixing:
rms(total) = 0.41447E+00 rms(broyden)= 0.41192E+00
rms(prec ) = 0.47740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.3595 2.3595 0.9113 0.9113 0.8202 0.7153 0.4281 0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38873.54854469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65633233
PAW double counting = 34615.83151387 -33946.27803168
entropy T*S EENTRO = -0.00552473
eigenvalues EBANDS = -2598.29556539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99366595 eV
energy without entropy = -445.98814122 energy(sigma->0) = -445.99182438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1231099E+00 (-0.2279766E-01)
number of electron 325.9999889 magnetization
augmentation part 9.2429289 magnetization
Broyden mixing:
rms(total) = 0.10554E+00 rms(broyden)= 0.10434E+00
rms(prec ) = 0.12205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
2.4715 2.4715 1.0110 0.9674 0.9674 0.6381 0.6381 0.4381 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38872.78699874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75426761
PAW double counting = 34611.80234921 -33942.25856499
entropy T*S EENTRO = -0.06960965
eigenvalues EBANDS = -2598.95815381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87055603 eV
energy without entropy = -445.80094638 energy(sigma->0) = -445.84735281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4668617E-02 (-0.7596496E-02)
number of electron 325.9999886 magnetization
augmentation part 9.2031455 magnetization
Broyden mixing:
rms(total) = 0.58645E-01 rms(broyden)= 0.56744E-01
rms(prec ) = 0.64943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
2.5751 2.5751 1.1256 0.9107 0.9107 0.7182 0.7182 0.5354 0.4674 0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38872.58397732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78729837
PAW double counting = 34594.44961017 -33924.89600454
entropy T*S EENTRO = -0.07576340
eigenvalues EBANDS = -2599.20254227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87522465 eV
energy without entropy = -445.79946124 energy(sigma->0) = -445.84997018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2753879E-02 (-0.5826009E-03)
number of electron 325.9999886 magnetization
augmentation part 9.2106147 magnetization
Broyden mixing:
rms(total) = 0.26795E-01 rms(broyden)= 0.26786E-01
rms(prec ) = 0.30964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.6807 2.3681 1.4220 0.9834 0.9834 0.8878 0.6533 0.6533 0.5728 0.4367
0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38872.42124328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80485443
PAW double counting = 34556.10957559 -33886.54350316
entropy T*S EENTRO = -0.07620007
eigenvalues EBANDS = -2599.39761639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87797852 eV
energy without entropy = -445.80177845 energy(sigma->0) = -445.85257850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1887545E-02 (-0.1328415E-03)
number of electron 325.9999886 magnetization
augmentation part 9.2063005 magnetization
Broyden mixing:
rms(total) = 0.37748E-01 rms(broyden)= 0.37727E-01
rms(prec ) = 0.43667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.8132 2.1753 2.1753 0.9781 0.9781 0.7526 0.7526 0.8173 0.5964 0.5964
0.4545 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38872.50102374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83862543
PAW double counting = 34552.94062956 -33883.37575659
entropy T*S EENTRO = -0.07594803
eigenvalues EBANDS = -2599.35254705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87986607 eV
energy without entropy = -445.80391804 energy(sigma->0) = -445.85455006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2112111E-02 (-0.3448496E-03)
number of electron 325.9999887 magnetization
augmentation part 9.2207783 magnetization
Broyden mixing:
rms(total) = 0.21823E-01 rms(broyden)= 0.21409E-01
rms(prec ) = 0.25633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
3.0659 2.3921 2.1139 1.1370 0.9117 0.9117 0.7846 0.7846 0.8738 0.5954
0.5954 0.4522 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38872.56263823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85335110
PAW double counting = 34542.41133413 -33872.84890236
entropy T*S EENTRO = -0.07713258
eigenvalues EBANDS = -2599.30414459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88197818 eV
energy without entropy = -445.80484560 energy(sigma->0) = -445.85626732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1889393E-02 (-0.7929065E-04)
number of electron 325.9999887 magnetization
augmentation part 9.2179195 magnetization
Broyden mixing:
rms(total) = 0.79911E-02 rms(broyden)= 0.79817E-02
rms(prec ) = 0.99782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
3.1158 2.4818 2.4818 1.0960 1.0960 1.0109 1.0109 0.7542 0.7542 0.6892
0.6892 0.6106 0.4537 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38872.10542131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84491185
PAW double counting = 34523.95338411 -33854.38863354
entropy T*S EENTRO = -0.07725597
eigenvalues EBANDS = -2599.75700706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88386757 eV
energy without entropy = -445.80661160 energy(sigma->0) = -445.85811558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2049765E-02 (-0.6500086E-04)
number of electron 325.9999887 magnetization
augmentation part 9.2189308 magnetization
Broyden mixing:
rms(total) = 0.58855E-02 rms(broyden)= 0.58790E-02
rms(prec ) = 0.71850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
4.0177 2.3789 2.0834 1.8813 1.0820 1.0820 0.9659 0.9659 0.7621 0.7621
0.6747 0.6747 0.6034 0.4532 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.79594949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84033590
PAW double counting = 34527.63520630 -33858.07237014
entropy T*S EENTRO = -0.07690481
eigenvalues EBANDS = -2600.06238944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88591734 eV
energy without entropy = -445.80901253 energy(sigma->0) = -445.86028240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1496591E-02 (-0.3531529E-04)
number of electron 325.9999886 magnetization
augmentation part 9.2142708 magnetization
Broyden mixing:
rms(total) = 0.11008E-01 rms(broyden)= 0.10926E-01
rms(prec ) = 0.12635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
4.2659 2.8912 2.2798 2.2798 1.0458 1.0458 1.1046 1.1046 0.7645 0.7645
0.8138 0.6978 0.6978 0.5862 0.4535 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.59359246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84387038
PAW double counting = 34527.05146351 -33857.48731864
entropy T*S EENTRO = -0.07663043
eigenvalues EBANDS = -2600.27136063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88741393 eV
energy without entropy = -445.81078350 energy(sigma->0) = -445.86187045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7118411E-03 (-0.2063519E-04)
number of electron 325.9999887 magnetization
augmentation part 9.2165007 magnetization
Broyden mixing:
rms(total) = 0.14390E-02 rms(broyden)= 0.13209E-02
rms(prec ) = 0.16173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
5.2825 2.9712 2.2705 2.2705 1.1063 1.1063 1.0044 1.0044 0.7784 0.7784
0.9022 0.9022 0.3118 0.6736 0.6736 0.4535 0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.55184792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84376030
PAW double counting = 34538.53922724 -33868.97563000
entropy T*S EENTRO = -0.07670351
eigenvalues EBANDS = -2600.31308622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88812577 eV
energy without entropy = -445.81142226 energy(sigma->0) = -445.86255793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2637224E-03 (-0.7001384E-05)
number of electron 325.9999887 magnetization
augmentation part 9.2178409 magnetization
Broyden mixing:
rms(total) = 0.45140E-02 rms(broyden)= 0.44911E-02
rms(prec ) = 0.51256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
5.9066 3.0887 2.3836 1.8698 1.1866 1.1866 1.0543 1.0543 1.1863 0.7659
0.7659 0.9819 0.3118 0.4535 0.7182 0.7182 0.7650 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.48849327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84175803
PAW double counting = 34537.17076745 -33867.60669077
entropy T*S EENTRO = -0.07684050
eigenvalues EBANDS = -2600.37504477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88838949 eV
energy without entropy = -445.81154899 energy(sigma->0) = -445.86277599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1502201E-03 (-0.3130122E-05)
number of electron 325.9999887 magnetization
augmentation part 9.2173744 magnetization
Broyden mixing:
rms(total) = 0.31942E-02 rms(broyden)= 0.31940E-02
rms(prec ) = 0.36459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
6.1447 3.0038 2.2420 2.1055 1.3519 1.3519 1.0598 1.0598 0.9478 0.9478
0.7714 0.7714 0.3118 0.8291 0.8291 0.4535 0.6890 0.6890 0.5872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.48414123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84283905
PAW double counting = 34537.80618043 -33868.24347759
entropy T*S EENTRO = -0.07694499
eigenvalues EBANDS = -2600.37914973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88853971 eV
energy without entropy = -445.81159473 energy(sigma->0) = -445.86289138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5825701E-04 (-0.1560980E-05)
number of electron 325.9999887 magnetization
augmentation part 9.2164773 magnetization
Broyden mixing:
rms(total) = 0.69923E-03 rms(broyden)= 0.64449E-03
rms(prec ) = 0.77168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
6.8058 3.1580 2.1955 2.1955 1.9259 1.1295 1.1295 1.1862 1.1862 1.0173
1.0173 0.7677 0.7677 0.3118 0.8175 0.8175 0.4535 0.6922 0.6922 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.45096258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84194177
PAW double counting = 34537.19475214 -33867.63138263
entropy T*S EENTRO = -0.07689513
eigenvalues EBANDS = -2600.41220588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88859797 eV
energy without entropy = -445.81170284 energy(sigma->0) = -445.86296626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.9215028E-04 (-0.1073167E-05)
number of electron 325.9999887 magnetization
augmentation part 9.2168248 magnetization
Broyden mixing:
rms(total) = 0.58442E-03 rms(broyden)= 0.58340E-03
rms(prec ) = 0.68476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
7.2786 3.2824 2.7058 2.1225 2.1225 1.2699 1.2699 1.0849 1.0849 1.0015
1.0015 0.7683 0.7683 0.3118 0.8685 0.8685 0.4535 0.7971 0.6878 0.6878
0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.43572421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84140704
PAW double counting = 34537.30190938 -33867.73814651
entropy T*S EENTRO = -0.07686869
eigenvalues EBANDS = -2600.42742148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88869012 eV
energy without entropy = -445.81182143 energy(sigma->0) = -445.86306722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4579193E-04 (-0.4862694E-06)
number of electron 325.9999887 magnetization
augmentation part 9.2165960 magnetization
Broyden mixing:
rms(total) = 0.46234E-03 rms(broyden)= 0.45785E-03
rms(prec ) = 0.51411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
7.5066 3.2906 2.6947 2.3519 1.8151 1.1062 1.1062 1.2782 1.2782 1.0047
1.0047 1.0026 1.0026 0.7676 0.7676 0.3118 0.8405 0.8405 0.4535 0.6879
0.6879 0.5859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.43143928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84212185
PAW double counting = 34537.25889581 -33867.69523485
entropy T*S EENTRO = -0.07684804
eigenvalues EBANDS = -2600.43238574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88873591 eV
energy without entropy = -445.81188787 energy(sigma->0) = -445.86311990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1015835E-04 (-0.7602606E-07)
number of electron 325.9999887 magnetization
augmentation part 9.2166675 magnetization
Broyden mixing:
rms(total) = 0.16222E-03 rms(broyden)= 0.16136E-03
rms(prec ) = 0.18317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
7.5318 3.5648 2.9848 2.3756 1.7407 1.7407 1.3973 1.3973 1.1692 1.1692
0.9962 0.9962 0.3118 0.7683 0.7683 1.0310 0.8907 0.8907 0.4535 0.8085
0.6883 0.6883 0.5858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.43192208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84223303
PAW double counting = 34537.25808079 -33867.69460530
entropy T*S EENTRO = -0.07685862
eigenvalues EBANDS = -2600.43182824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88874607 eV
energy without entropy = -445.81188745 energy(sigma->0) = -445.86312653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2239713E-04 (-0.4367204E-06)
number of electron 325.9999887 magnetization
augmentation part 9.2166732 magnetization
Broyden mixing:
rms(total) = 0.41399E-03 rms(broyden)= 0.41341E-03
rms(prec ) = 0.44131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
7.6342 3.8950 3.0552 2.4228 1.7795 1.7795 1.1383 1.1383 1.3119 1.3119
0.9898 0.9898 0.3118 0.7684 0.7684 0.9803 0.9803 0.4535 0.8653 0.8653
0.5858 0.6885 0.6885 0.7151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.42351829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84233375
PAW double counting = 34536.90022747 -33867.33699951
entropy T*S EENTRO = -0.07687497
eigenvalues EBANDS = -2600.44009125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88876847 eV
energy without entropy = -445.81189350 energy(sigma->0) = -445.86314348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2254055E-05 (-0.8775511E-07)
number of electron 325.9999887 magnetization
augmentation part 9.2166732 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24183.76428014
-Hartree energ DENC = -38871.41829027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84217147
PAW double counting = 34536.84076073 -33867.27731874
entropy T*S EENTRO = -0.07686397
eigenvalues EBANDS = -2600.44538428
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88877072 eV
energy without entropy = -445.81190675 energy(sigma->0) = -445.86314940
--------------------------------------------------------------------------------------------------------
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 -89.9268 2 -89.9301 3 -89.9225 4 -89.9157 5 -90.0446
6 -90.0513 7 -89.8021 8 -90.2744 9 -89.7938 10 -90.2668
11 -89.9162 12 -89.8963 13 -89.9342 14 -89.9275 15 -90.0181
16 -90.2269 17 -90.2112 18 -89.9078 19 -90.2576 20 -89.9681
21 -90.2728 22 -89.9283 23 -89.9314 24 -89.9278 25 -89.9003
26 -89.9790 27 -90.1455 28 -89.8060 29 -90.2738 30 -89.8267
31 -90.2712 32 -89.8937 33 -89.9460 34 -89.9087 35 -89.9779
36 -90.2095 37 -90.3293 38 -89.9066 39 -90.2588 40 -89.9713
41 -90.2701 42 -90.1148 43 -76.0951 44 -76.8453 45 -77.0406
46 -77.0439 47 -76.8042 48 -76.2191 49 -77.0465 50 -77.0509
51 -76.3515 52 -76.8321 53 -77.0379 54 -77.0451 55 -76.8305
56 -76.6236 57 -77.0468 58 -77.0404 59 -40.0315 60 -40.3542
61 -40.3817 62 -39.9067 63 -39.5587 64 -40.3781 65 -40.3532
66 -39.9203 67 -39.9846 68 -40.3620 69 -40.3792 70 -39.8969
71 -40.3807 72 -40.3479 73 -37.0394 74 -68.0505 75 -80.3113
76 -79.6083 77 -80.2826 78 -79.8000 79 -77.6422 80 -79.2071
E-fermi : -0.9606 XC(G=0): -5.5306 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7216 2.00000
2 -24.2229 2.00000
3 -24.1650 2.00000
4 -23.4922 2.00000
5 -22.9164 2.00000
6 -21.7826 2.00000
7 -21.7395 2.00000
8 -21.7038 2.00000
9 -21.6682 2.00000
10 -21.2542 2.00000
11 -21.2530 2.00000
12 -21.2512 2.00000
13 -21.2451 2.00000
14 -21.0852 2.00000
15 -21.0371 2.00000
16 -20.8154 2.00000
17 -20.7549 2.00000
18 -20.6553 2.00000
19 -20.5859 2.00000
20 -20.4819 2.00000
21 -20.3312 2.00000
22 -20.0381 2.00000
23 -14.9847 2.00000
24 -12.4356 2.00000
25 -11.7433 2.00000
26 -11.4325 2.00000
27 -11.3639 2.00000
28 -11.0113 2.00000
29 -10.9417 2.00000
30 -10.8099 2.00000
31 -10.6338 2.00000
32 -10.4837 2.00000
33 -10.4752 2.00000
34 -10.3679 2.00000
35 -10.3500 2.00000
36 -10.2552 2.00000
37 -10.1724 2.00000
38 -10.1274 2.00000
39 -10.1171 2.00000
40 -10.0494 2.00000
41 -9.7445 2.00000
42 -9.7167 2.00000
43 -9.6942 2.00000
44 -9.6215 2.00000
45 -9.5491 2.00000
46 -9.3860 2.00000
47 -9.2630 2.00000
48 -9.2319 2.00000
49 -9.0918 2.00000
50 -8.9005 2.00000
51 -8.8874 2.00000
52 -8.7447 2.00000
53 -8.6940 2.00000
54 -8.5417 2.00000
55 -8.3584 2.00000
56 -8.1536 2.00000
57 -7.9297 2.00000
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60 -7.7783 2.00000
61 -7.7150 2.00000
62 -7.6440 2.00000
63 -7.5299 2.00000
64 -7.3287 2.00000
65 -7.1874 2.00000
66 -7.0799 2.00000
67 -7.0319 2.00000
68 -6.9791 2.00000
69 -6.9202 2.00000
70 -6.9171 2.00000
71 -6.8296 2.00000
72 -6.6983 2.00000
73 -6.6237 2.00000
74 -6.5528 2.00000
75 -6.3970 2.00000
76 -6.3321 2.00000
77 -6.3037 2.00000
78 -6.2743 2.00000
79 -6.1621 2.00000
80 -5.9084 2.00000
81 -5.8820 2.00000
82 -5.8661 2.00000
83 -5.7854 2.00000
84 -5.7670 2.00000
85 -5.6467 2.00000
86 -5.5882 2.00000
87 -5.5625 2.00000
88 -5.5151 2.00000
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90 -5.2151 2.00000
91 -5.1557 2.00000
92 -5.1100 2.00000
93 -5.0836 2.00000
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95 -5.0639 2.00000
96 -5.0205 2.00000
97 -4.9520 2.00000
98 -4.8543 2.00000
99 -4.8158 2.00000
100 -4.8003 2.00000
101 -4.7749 2.00000
102 -4.7446 2.00000
103 -4.7237 2.00000
104 -4.6924 2.00000
105 -4.6667 2.00000
106 -4.6157 2.00000
107 -4.6025 2.00000
108 -4.5310 2.00000
109 -4.5001 2.00000
110 -4.4953 2.00000
111 -4.4362 2.00000
112 -4.3177 2.00000
113 -4.2979 2.00000
114 -4.2318 2.00000
115 -4.2049 2.00000
116 -4.1902 2.00000
117 -4.1607 2.00000
118 -4.1448 2.00000
119 -4.0848 2.00000
120 -4.0197 2.00000
121 -3.9725 2.00000
122 -3.8804 2.00000
123 -3.8352 2.00000
124 -3.8005 2.00000
125 -3.7268 2.00000
126 -3.7130 2.00000
127 -3.6294 2.00000
128 -3.6134 2.00000
129 -3.5642 2.00000
130 -3.5396 2.00000
131 -3.5233 2.00000
132 -3.4671 2.00000
133 -3.4589 2.00000
134 -3.3463 2.00000
135 -3.2515 2.00000
136 -3.2197 2.00000
137 -3.0196 2.00000
138 -2.6886 2.00000
139 -2.6735 2.00000
140 -2.6112 2.00000
141 -2.5004 2.00000
142 -2.4261 2.00000
143 -2.4070 2.00000
144 -2.3702 2.00000
145 -2.3642 2.00000
146 -2.3175 2.00000
147 -2.2951 2.00000
148 -2.2854 2.00000
149 -2.2512 2.00000
150 -2.1576 2.00000
151 -2.0927 2.00000
152 -2.0381 2.00000
153 -2.0246 2.00000
154 -1.9232 2.00000
155 -1.8900 2.00000
156 -1.8659 2.00000
157 -1.8284 2.00000
158 -1.7683 2.00000
159 -1.6598 2.00001
160 -1.5177 2.00059
161 -1.1112 1.95400
162 -0.9984 1.31406
163 -0.9775 1.14270
164 -0.6655 -0.05749
165 0.2333 -0.00000
166 0.5580 -0.00000
167 0.5658 -0.00000
168 0.6265 -0.00000
169 0.6301 -0.00000
170 0.6384 -0.00000
171 0.8087 -0.00000
172 0.8468 -0.00000
173 0.8943 -0.00000
174 0.9094 -0.00000
175 1.0193 -0.00000
176 1.1052 -0.00000
177 1.1626 -0.00000
178 1.2911 -0.00000
179 1.5283 -0.00000
180 1.5437 -0.00000
181 1.6381 -0.00000
182 1.6556 -0.00000
183 1.9853 -0.00000
184 2.0016 -0.00000
185 2.0611 -0.00000
186 2.1414 -0.00000
187 2.1834 -0.00000
188 2.2335 -0.00000
189 2.3202 -0.00000
190 2.3569 -0.00000
191 2.3944 -0.00000
192 2.4091 -0.00000
193 2.4554 -0.00000
194 2.4881 -0.00000
195 2.5455 -0.00000
196 2.7108 -0.00000
197 2.7305 -0.00000
198 2.7880 -0.00000
199 2.9252 -0.00000
200 3.0005 -0.00000
201 3.0956 -0.00000
202 3.1031 -0.00000
203 3.1224 -0.00000
204 3.1549 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7204 2.00000
2 -24.2223 2.00000
3 -24.1649 2.00000
4 -23.4925 2.00000
5 -22.9151 2.00000
6 -21.7030 2.00000
7 -21.6265 2.00000
8 -21.6237 2.00000
9 -21.5933 2.00000
10 -21.5908 2.00000
11 -21.4981 2.00000
12 -21.4814 2.00000
13 -20.9356 2.00000
14 -20.9333 2.00000
15 -20.8960 2.00000
16 -20.8934 2.00000
17 -20.6623 2.00000
18 -20.6548 2.00000
19 -20.6317 2.00000
20 -20.5786 2.00000
21 -20.3348 2.00000
22 -20.0380 2.00000
23 -14.9836 2.00000
24 -11.9040 2.00000
25 -11.9034 2.00000
26 -11.2668 2.00000
27 -11.2515 2.00000
28 -11.0218 2.00000
29 -11.0152 2.00000
30 -10.8992 2.00000
31 -10.8959 2.00000
32 -10.7271 2.00000
33 -10.7060 2.00000
34 -10.5891 2.00000
35 -10.5508 2.00000
36 -10.3733 2.00000
37 -10.3680 2.00000
38 -10.3334 2.00000
39 -10.3236 2.00000
40 -9.7805 2.00000
41 -9.7576 2.00000
42 -9.6576 2.00000
43 -9.6338 2.00000
44 -9.5905 2.00000
45 -9.4695 2.00000
46 -9.4635 2.00000
47 -9.4437 2.00000
48 -9.3504 2.00000
49 -9.2387 2.00000
50 -8.7443 2.00000
51 -8.7006 2.00000
52 -8.5990 2.00000
53 -8.5390 2.00000
54 -8.5203 2.00000
55 -8.4339 2.00000
56 -8.2813 2.00000
57 -8.0992 2.00000
58 -7.7322 2.00000
59 -7.6696 2.00000
60 -7.6139 2.00000
61 -7.6023 2.00000
62 -7.5111 2.00000
63 -7.4271 2.00000
64 -7.2949 2.00000
65 -7.0467 2.00000
66 -6.9384 2.00000
67 -6.8481 2.00000
68 -6.7610 2.00000
69 -6.7281 2.00000
70 -6.6436 2.00000
71 -6.5047 2.00000
72 -6.4359 2.00000
73 -6.3386 2.00000
74 -6.2345 2.00000
75 -6.1097 2.00000
76 -6.0585 2.00000
77 -6.0157 2.00000
78 -5.9918 2.00000
79 -5.8585 2.00000
80 -5.8468 2.00000
81 -5.8079 2.00000
82 -5.7041 2.00000
83 -5.6316 2.00000
84 -5.5341 2.00000
85 -5.5305 2.00000
86 -5.4495 2.00000
87 -5.4438 2.00000
88 -5.4168 2.00000
89 -5.3826 2.00000
90 -5.3279 2.00000
91 -5.2958 2.00000
92 -5.2552 2.00000
93 -5.2203 2.00000
94 -5.1719 2.00000
95 -5.1022 2.00000
96 -5.0574 2.00000
97 -5.0318 2.00000
98 -5.0163 2.00000
99 -4.9757 2.00000
100 -4.9532 2.00000
101 -4.8980 2.00000
102 -4.8358 2.00000
103 -4.7700 2.00000
104 -4.7396 2.00000
105 -4.6503 2.00000
106 -4.6361 2.00000
107 -4.5930 2.00000
108 -4.5657 2.00000
109 -4.5365 2.00000
110 -4.4903 2.00000
111 -4.4637 2.00000
112 -4.3935 2.00000
113 -4.3680 2.00000
114 -4.3393 2.00000
115 -4.2788 2.00000
116 -4.2349 2.00000
117 -4.2199 2.00000
118 -4.1518 2.00000
119 -4.1364 2.00000
120 -4.0734 2.00000
121 -4.0225 2.00000
122 -3.9919 2.00000
123 -3.9631 2.00000
124 -3.9246 2.00000
125 -3.8811 2.00000
126 -3.8429 2.00000
127 -3.8088 2.00000
128 -3.7610 2.00000
129 -3.6834 2.00000
130 -3.6434 2.00000
131 -3.4969 2.00000
132 -3.4094 2.00000
133 -3.3913 2.00000
134 -3.3708 2.00000
135 -3.3212 2.00000
136 -3.2960 2.00000
137 -3.2710 2.00000
138 -3.1716 2.00000
139 -3.1419 2.00000
140 -3.0935 2.00000
141 -3.0533 2.00000
142 -3.0039 2.00000
143 -2.9640 2.00000
144 -2.9352 2.00000
145 -2.6512 2.00000
146 -2.5688 2.00000
147 -2.4101 2.00000
148 -2.4037 2.00000
149 -2.2956 2.00000
150 -2.2746 2.00000
151 -2.2196 2.00000
152 -2.2043 2.00000
153 -2.1193 2.00000
154 -2.1068 2.00000
155 -2.0003 2.00000
156 -1.9400 2.00000
157 -1.9141 2.00000
158 -1.8829 2.00000
159 -1.8653 2.00000
160 -1.8373 2.00000
161 -1.8140 2.00000
162 -1.7347 2.00000
163 -1.6784 2.00000
164 -0.9814 1.17562
165 0.3145 -0.00000
166 0.3318 -0.00000
167 0.7683 -0.00000
168 0.7799 -0.00000
169 1.4518 -0.00000
170 1.5001 -0.00000
171 1.5472 -0.00000
172 1.5584 -0.00000
173 1.5775 -0.00000
174 1.5934 -0.00000
175 1.7048 -0.00000
176 1.7207 -0.00000
177 1.8833 -0.00000
178 1.9146 -0.00000
179 2.1293 -0.00000
180 2.1506 -0.00000
181 2.1625 -0.00000
182 2.1951 -0.00000
183 2.2844 -0.00000
184 2.2934 -0.00000
185 2.3020 -0.00000
186 2.3323 -0.00000
187 2.3424 -0.00000
188 2.3867 -0.00000
189 2.5076 -0.00000
190 2.5408 -0.00000
191 2.5665 -0.00000
192 2.6042 -0.00000
193 2.7217 -0.00000
194 2.7788 -0.00000
195 3.2310 -0.00000
196 3.2459 -0.00000
197 3.3281 -0.00000
198 3.3726 -0.00000
199 3.4109 -0.00000
200 3.4219 -0.00000
201 3.4606 -0.00000
202 3.4777 -0.00000
203 3.5489 -0.00000
204 3.5979 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7211 2.00000
2 -24.2226 2.00000
3 -24.1646 2.00000
4 -23.4918 2.00000
5 -22.9158 2.00000
6 -21.7653 2.00000
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10 -21.2535 2.00000
11 -21.2529 2.00000
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128 -3.5076 2.00000
129 -3.4988 2.00000
130 -3.4868 2.00000
131 -3.4279 2.00000
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135 -3.1965 2.00000
136 -3.0428 2.00000
137 -3.0375 2.00000
138 -3.0127 2.00000
139 -2.8964 2.00000
140 -2.8127 2.00000
141 -2.7666 2.00000
142 -2.7513 2.00000
143 -2.6855 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 30417.74749-36165.30155 29931.25263 32.65940 93.93213 -16.51148
Hartree 34808.42187-29771.19546 33834.18107 -3.36928 88.77793 3.89264
E(xc) -1327.91925 -1329.47171 -1327.27635 0.25017 -0.10122 -0.28919
Local -69483.79057 61666.83146-67985.32804 -28.38719 -186.83647 3.93718
n-local 889.52963 907.49653 908.66476 -1.13569 0.75787 4.16875
augment -22.48773 -20.63755 -24.34529 -0.13812 -0.07134 1.00630
Kinetic 4565.78428 4545.92039 4501.13000 -1.30956 3.64185 3.83415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1576266 -21.8012359 -17.1645689 -1.4302718 0.1007476 0.0383618
in kB -6.2141308 -16.6072483 -13.0752338 -1.0895198 0.0767452 0.0292224
external PRESSURE = -11.9655376 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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-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.812E+00 -.468E+01 0.257E-04 0.190E-04 0.463E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.471E+01 0.504E-04 -.100E-03 -.435E-04
0.393E+02 -.857E+02 -.279E+02 -.442E+02 0.867E+02 0.321E+02 0.491E+01 -.103E+01 -.430E+01 -.391E-03 0.101E-03 0.436E-03
0.957E+01 -.104E+03 0.165E+02 -.957E+01 0.109E+03 -.230E+02 0.112E+00 -.459E+01 0.601E+01 0.899E-04 0.320E-03 -.319E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.886E+00 -.470E+01 -.151E-04 -.931E-04 0.380E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.346E+02 -.528E+01 0.919E+00 0.463E+01 -.109E-04 0.193E-04 0.157E-04
-.248E+02 -.123E+03 0.234E+02 0.295E+02 0.129E+03 -.236E+02 -.474E+01 -.626E+01 0.200E+00 -.181E-03 -.110E-03 0.774E-04
0.379E+02 -.852E+02 0.303E+02 -.431E+02 0.862E+02 -.346E+02 0.518E+01 -.101E+01 0.431E+01 0.377E-03 0.534E-04 0.410E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.827E+00 -.470E+01 0.271E-04 0.117E-04 0.397E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.245E-04 -.993E-04 -.285E-04
0.320E+02 -.849E+02 -.315E+02 -.367E+02 0.858E+02 0.358E+02 0.475E+01 -.929E+00 -.434E+01 -.427E-03 0.848E-04 0.463E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.860E+00 -.470E+01 0.125E-04 -.987E-04 0.271E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.465E+01 0.111E-04 0.172E-04 -.751E-05
-.502E+00 -.631E+02 0.117E+02 0.666E+00 0.587E+02 -.124E+02 -.232E+00 0.554E+01 0.103E+01 -.491E-05 -.257E-03 0.331E-05
0.189E+02 -.596E+03 -.485E+02 -.230E+02 0.609E+03 0.478E+02 0.390E+01 -.134E+02 0.757E+00 -.629E-04 -.173E-04 0.911E-04
-.202E+03 -.825E+03 -.603E+02 0.246E+03 0.840E+03 0.533E+02 -.448E+02 -.154E+02 0.699E+01 -.346E-03 0.958E-03 -.118E-02
0.120E+03 -.865E+03 0.337E+03 -.136E+03 0.883E+03 -.375E+03 0.163E+02 -.189E+02 0.381E+02 0.340E-03 0.984E-04 0.122E-02
0.496E+02 -.806E+03 -.325E+03 -.624E+02 0.821E+03 0.368E+03 0.129E+02 -.152E+02 -.431E+02 -.545E-03 0.767E-03 -.164E-02
0.182E+03 -.769E+03 -.315E+02 -.205E+03 0.781E+03 0.398E+02 0.235E+02 -.111E+02 -.828E+01 0.884E-03 0.943E-03 0.461E-03
0.147E+02 -.815E+03 -.300E+02 -.166E+02 0.857E+03 0.373E+02 0.202E+01 -.427E+02 -.756E+01 -.378E-04 -.112E-02 -.119E-03
-.230E+03 -.688E+03 0.233E+03 0.260E+03 0.691E+03 -.247E+03 -.304E+02 -.401E+01 0.134E+02 -.777E-03 0.699E-03 0.221E-02
-----------------------------------------------------------------------------------------------
-.872E+02 0.683E+02 0.430E+02 -.114E-12 0.227E-11 0.227E-12 0.872E+02 -.683E+02 -.429E+02 -.139E-02 0.114E-01 0.325E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51038 7.80245 0.67564 0.000128 0.000035 -0.001241
6.51566 9.76040 4.81455 0.001989 -0.003000 0.003827
0.76263 7.79365 2.08431 -0.000003 0.000850 0.010433
0.76431 9.71705 3.44169 -0.002780 -0.001855 -0.000549
6.59610 13.75786 4.76402 -0.019679 -0.006718 0.063023
0.78858 13.61897 3.30113 0.000310 -0.004888 -0.036473
6.48924 11.63187 0.72350 0.002574 -0.014992 -0.002769
6.48275 5.82828 4.79271 0.001638 -0.005422 0.007076
0.76091 11.61735 2.08002 -0.002805 0.005078 0.017721
0.73317 5.80794 3.39857 0.002409 -0.005571 -0.006930
2.65756 16.66151 5.62017 0.327583 -0.240581 -0.013976
6.51593 7.80976 6.12441 0.000789 -0.002452 -0.005205
6.50850 9.74687 10.17592 0.003917 0.000950 0.002247
0.76530 7.84528 7.52999 0.001497 -0.000923 0.007011
0.77233 9.83781 8.81305 -0.008022 -0.007640 -0.001074
6.53344 13.61754 10.30460 -0.003061 -0.010698 -0.005561
0.79922 13.74076 8.89800 0.013766 0.659588 -0.209875
6.52462 11.76432 6.06881 -0.006421 0.009703 -0.018569
6.48279 5.80920 10.21400 0.001716 -0.001089 0.009032
0.77717 11.81646 7.47841 0.001644 -0.014289 -0.010802
0.73673 5.84057 8.83164 0.003864 -0.002071 -0.010019
2.67961 7.80327 0.67739 0.001207 -0.003012 -0.004528
2.68479 9.74204 4.80435 -0.003383 0.009360 0.004203
4.59560 7.80931 2.08439 0.001362 0.001146 0.011044
4.60410 9.73490 3.44499 0.000479 -0.018248 0.008042
2.67502 13.67997 4.71951 0.078155 0.180615 0.096589
4.64986 13.75213 3.39945 -0.002767 -0.051926 -0.063377
2.71710 11.62540 0.75038 -0.002163 -0.001864 -0.002671
2.64751 5.81808 4.79154 0.001699 -0.004151 0.008139
4.61541 11.69843 2.17594 0.014938 -0.037669 -0.031030
4.56572 5.82234 3.40176 -0.000294 -0.001624 -0.008751
2.67494 7.79741 6.12174 0.002921 0.002989 -0.010428
2.69457 9.75064 10.18309 -0.006372 0.002212 0.009854
4.59437 7.82120 7.51556 0.000302 0.003306 0.007882
4.60090 9.80145 8.79882 -0.001534 -0.002608 0.001764
2.71671 13.60552 10.33518 0.009774 -0.002053 -0.009061
4.60729 13.71884 8.87160 -0.003235 -0.089830 0.039013
2.69524 11.72908 6.07418 -0.001137 0.062636 -0.020661
2.65308 5.80973 10.21584 0.000931 -0.002976 0.008209
4.61025 11.77937 7.48290 0.005067 0.005054 0.013977
4.56714 5.82785 8.82819 0.002815 -0.005133 -0.009504
4.54857 16.77772 8.04696 -0.087897 0.168867 0.015140
2.49051 14.95087 5.72318 0.228408 0.422771 -0.227764
0.86794 14.93146 2.25841 -0.017627 0.000114 -0.024134
2.56590 4.51039 5.85457 0.002362 0.005102 -0.004161
0.64799 4.49688 2.34007 0.001690 0.003688 0.001969
2.78639 14.93290 0.50560 -0.008051 0.004891 0.028641
0.83807 15.30597 8.45793 -0.023958 -0.799503 0.709808
2.56626 4.50556 0.44490 0.002112 0.004073 -0.003060
0.65183 4.56129 7.73569 0.000618 0.005661 0.000656
6.69832 14.96866 5.86011 0.038982 -0.042917 -0.002690
4.73253 14.97763 2.26140 -0.030864 0.023553 0.013535
6.39544 4.52442 5.85986 0.002572 0.002864 -0.004855
4.48328 4.51389 2.33976 0.001929 0.004794 0.003091
6.60548 14.94926 0.47082 -0.049179 0.011814 0.057839
4.56418 15.11849 8.05023 0.037230 0.084138 -0.012807
6.39779 4.50502 0.44299 0.001830 0.005702 -0.002936
4.48098 4.54167 7.74056 0.002670 0.003285 0.001625
0.10098 15.05494 1.61182 0.016100 -0.001445 0.017412
7.15524 4.44188 6.51238 0.001771 -0.000722 -0.000251
1.40660 4.40730 1.68856 0.002048 -0.003150 -0.000460
2.01854 15.04938 1.16087 0.020402 -0.003283 -0.019682
0.82600 15.87737 7.65335 0.112185 0.156492 -0.470236
7.15634 4.41257 1.09449 0.002117 -0.003755 -0.000980
1.41457 4.46296 7.08822 0.000672 -0.002199 0.001381
7.30874 15.74255 5.80782 -0.019726 0.035587 -0.044952
3.94971 15.08952 1.63041 0.017059 -0.008716 0.043462
3.32431 4.42615 6.50801 0.002372 -0.001847 -0.001656
5.24182 4.42166 1.68840 0.001905 -0.002172 -0.001405
5.84924 15.05317 1.14557 0.030311 0.011400 -0.030166
3.32508 4.41679 1.09644 0.000689 -0.002267 0.001007
5.24223 4.45217 7.09014 0.001285 -0.005020 0.000032
3.38678 19.03329 7.00457 -0.068644 1.131980 0.320629
3.45041 17.42817 6.94567 -0.164798 0.189409 0.055593
6.05924 17.24326 7.81864 -0.164759 -0.041930 -0.007623
2.04696 17.28416 4.26250 -0.150407 -0.003550 0.022915
4.13738 17.22888 9.52380 0.084784 -0.068860 0.091297
1.06382 16.79070 6.37071 0.111948 0.007448 -0.075216
3.34349 20.03660 7.17942 0.049764 -1.166195 -0.259617
4.24459 16.66813 4.91797 -0.409725 -0.526343 -0.037413
-----------------------------------------------------------------------------------
total drift: 0.033065 0.006926 0.080347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8887707216 eV
energy without entropy= -445.8119067470 energy(sigma->0) = -445.86314940
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.705 0.919 0.172 1.796
6 0.713 0.924 0.153 1.789
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.148 1.770
11 0.596 0.883 0.445 1.924
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 0.904 0.154 1.776
17 0.708 0.896 0.177 1.781
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.913 0.054 1.693
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.931 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 0.923 0.178 1.808
27 0.713 0.902 0.152 1.767
28 0.727 0.938 0.059 1.723
29 0.707 0.914 0.148 1.769
30 0.729 0.925 0.057 1.712
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 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 0.903 0.176 1.786
38 0.727 0.922 0.056 1.704
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 0.628 0.951 0.482 2.062
43 1.245 2.940 0.006 4.191
44 1.247 2.937 0.009 4.194
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 4.193
48 1.238 2.958 0.008 4.204
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 4.200
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 2.934 0.009 4.192
56 1.238 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
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 0.137 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.138 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 0.134 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 0.122 0.006 0.000 0.128
74 1.010 2.075 0.006 3.092
75 1.475 3.747 0.006 5.227
76 1.474 3.751 0.005 5.230
77 1.474 3.748 0.006 5.228
78 1.471 3.742 0.003 5.216
79 1.472 3.724 0.006 5.202
80 1.478 3.713 0.004 5.195
--------------------------------------------------
tot 61.80 110.28 5.01 177.09
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 801.183
User time (sec): 799.447
System time (sec): 1.736
Elapsed time (sec): 801.193
Maximum memory used (kb): 1576352.
Average memory used (kb): N/A
Minor page faults: 179695
Major page faults: 0
Voluntary context switches: 8642