iterations/neb0_image08_iter29_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 14:41:34
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 0.849 0.308 0.063- 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 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.104 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
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 2.35 7 2.36 28 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.661 0.518- 76 1.62 43 1.66 74 1.73 80 1.73 78 1.76
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 2.36 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.543 0.822- 48 1.61 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.542 0.436- 43 1.62 27 2.37 6 2.38 38 2.40
27 0.607 0.541 0.311- 52 1.68 26 2.37 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.198- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.37
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.64 36 2.38 40 2.38 16 2.38
38 0.351 0.464 0.561- 23 2.37 20 2.38 40 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 37 2.38 38 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.595 0.662 0.745- 75 1.59 77 1.59 56 1.66 74 1.69
43 0.351 0.596 0.517- 26 1.62 11 1.66
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.114 0.603 0.780- 63 0.99 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.537- 66 0.99 5 1.64
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.596 0.596 0.744- 37 1.64 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.626 0.706- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.622 0.530- 51 0.99
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.752 0.651- 79 0.95
74 0.444 0.688 0.649- 42 1.69 11 1.73
75 0.792 0.679 0.720- 42 1.59
76 0.274 0.680 0.385- 11 1.62
77 0.546 0.680 0.881- 42 1.59
78 0.138 0.665 0.580- 11 1.76
79 0.435 0.789 0.661- 73 0.95
80 0.560 0.676 0.471- 11 1.73
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)
0.849327540 0.307808540 0.062573090
0.849889590 0.385266230 0.444397700
0.099241290 0.307526680 0.192583210
0.099257740 0.383551180 0.317577200
0.858982880 0.542398340 0.438586880
0.103505590 0.537754410 0.305686210
0.847527660 0.458965580 0.066389730
0.845653800 0.229865260 0.442217790
0.099361140 0.458670040 0.192409640
0.095413710 0.229110180 0.313693190
0.349618830 0.660906560 0.518154830
0.849842400 0.308104160 0.564960120
0.849455930 0.384508640 0.939094210
0.099531190 0.309282210 0.694536330
0.100304520 0.387748130 0.813059090
0.851577290 0.537260180 0.950566360
0.102360600 0.542507920 0.821919710
0.850953730 0.464352810 0.560239330
0.845664200 0.229130180 0.942588000
0.100675450 0.466065580 0.690780470
0.095804520 0.230272670 0.814888740
0.349334150 0.307819650 0.062701390
0.349889220 0.384917700 0.443452240
0.599400970 0.308018200 0.192557150
0.600475020 0.383962760 0.318072700
0.352835190 0.541929030 0.435673450
0.606794070 0.540824640 0.311021820
0.353363080 0.458906500 0.068399840
0.345331420 0.229555460 0.442049300
0.602093580 0.460628530 0.198328170
0.595574000 0.229557050 0.313895700
0.348913550 0.307825050 0.564720940
0.350897520 0.384678370 0.939769310
0.599263350 0.308561380 0.693558690
0.600106910 0.386639110 0.812161370
0.352586050 0.537005520 0.952656640
0.600425600 0.540624220 0.821025070
0.351209030 0.463953530 0.561009500
0.345798290 0.229137490 0.942731730
0.601336500 0.464789160 0.691263230
0.595651470 0.229870290 0.814655380
0.595209360 0.661593350 0.744770220
0.351443620 0.595500610 0.517495340
0.112806960 0.589477320 0.209167440
0.334618730 0.178054410 0.540486250
0.084308450 0.177362770 0.215940530
0.363573910 0.589302960 0.046558230
0.114018400 0.603403320 0.779522830
0.334554430 0.177607990 0.041075320
0.084715240 0.179670700 0.713982700
0.867746770 0.591804520 0.536653880
0.615363840 0.591238840 0.211061200
0.834384260 0.178461480 0.540901420
0.584768230 0.177884610 0.215913430
0.861536440 0.589935980 0.043730860
0.596494560 0.596244800 0.743668610
0.834606720 0.177604750 0.040926570
0.584491930 0.179031560 0.714390810
0.012898590 0.594086220 0.149634410
0.933528850 0.175229160 0.601123480
0.183308990 0.173837930 0.155825160
0.263321640 0.593947070 0.106499080
0.092391200 0.625661050 0.706347410
0.933585100 0.174008560 0.101062160
0.184232800 0.175889960 0.654228190
0.949903570 0.621651680 0.529877600
0.514863850 0.595025480 0.151374330
0.433627740 0.174698000 0.600743410
0.683705070 0.174283220 0.155755240
0.763272880 0.594236250 0.105108810
0.433568770 0.174132410 0.101201490
0.683821560 0.175546110 0.654372740
0.441160870 0.751544340 0.650812980
0.443545700 0.687542770 0.649091180
0.791729280 0.679467580 0.720425230
0.274469080 0.679654910 0.385437830
0.545824240 0.680076950 0.881034150
0.137920350 0.664932670 0.579723620
0.435461650 0.788887660 0.660563760
0.560030500 0.675655280 0.471158040
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)
0.84932754 0.30780854 0.06257309
0.84988959 0.38526623 0.44439770
0.09924129 0.30752668 0.19258321
0.09925774 0.38355118 0.31757720
0.85898288 0.54239834 0.43858688
0.10350559 0.53775441 0.30568621
0.84752766 0.45896558 0.06638973
0.84565380 0.22986526 0.44221779
0.09936114 0.45867004 0.19240964
0.09541371 0.22911018 0.31369319
0.34961883 0.66090656 0.51815483
0.84984240 0.30810416 0.56496012
0.84945593 0.38450864 0.93909421
0.09953119 0.30928221 0.69453633
0.10030452 0.38774813 0.81305909
0.85157729 0.53726018 0.95056636
0.10236060 0.54250792 0.82191971
0.85095373 0.46435281 0.56023933
0.84566420 0.22913018 0.94258800
0.10067545 0.46606558 0.69078047
0.09580452 0.23027267 0.81488874
0.34933415 0.30781965 0.06270139
0.34988922 0.38491770 0.44345224
0.59940097 0.30801820 0.19255715
0.60047502 0.38396276 0.31807270
0.35283519 0.54192903 0.43567345
0.60679407 0.54082464 0.31102182
0.35336308 0.45890650 0.06839984
0.34533142 0.22955546 0.44204930
0.60209358 0.46062853 0.19832817
0.59557400 0.22955705 0.31389570
0.34891355 0.30782505 0.56472094
0.35089752 0.38467837 0.93976931
0.59926335 0.30856138 0.69355869
0.60010691 0.38663911 0.81216137
0.35258605 0.53700552 0.95265664
0.60042560 0.54062422 0.82102507
0.35120903 0.46395353 0.56100950
0.34579829 0.22913749 0.94273173
0.60133650 0.46478916 0.69126323
0.59565147 0.22987029 0.81465538
0.59520936 0.66159335 0.74477022
0.35144362 0.59550061 0.51749534
0.11280696 0.58947732 0.20916744
0.33461873 0.17805441 0.54048625
0.08430845 0.17736277 0.21594053
0.36357391 0.58930296 0.04655823
0.11401840 0.60340332 0.77952283
0.33455443 0.17760799 0.04107532
0.08471524 0.17967070 0.71398270
0.86774677 0.59180452 0.53665388
0.61536384 0.59123884 0.21106120
0.83438426 0.17846148 0.54090142
0.58476823 0.17788461 0.21591343
0.86153644 0.58993598 0.04373086
0.59649456 0.59624480 0.74366861
0.83460672 0.17760475 0.04092657
0.58449193 0.17903156 0.71439081
0.01289859 0.59408622 0.14963441
0.93352885 0.17522916 0.60112348
0.18330899 0.17383793 0.15582516
0.26332164 0.59394707 0.10649908
0.09239120 0.62566105 0.70634741
0.93358510 0.17400856 0.10106216
0.18423280 0.17588996 0.65422819
0.94990357 0.62165168 0.52987760
0.51486385 0.59502548 0.15137433
0.43362774 0.17469800 0.60074341
0.68370507 0.17428322 0.15575524
0.76327288 0.59423625 0.10510881
0.43356877 0.17413241 0.10120149
0.68382156 0.17554611 0.65437274
0.44116087 0.75154434 0.65081298
0.44354570 0.68754277 0.64909118
0.79172928 0.67946758 0.72042523
0.27446908 0.67965491 0.38543783
0.54582424 0.68007695 0.88103415
0.13792035 0.66493267 0.57972362
0.43546165 0.78888766 0.66056376
0.56003050 0.67565528 0.47115804
position of ions in cartesian coordinates (Angst):
6.50848187 7.79562065 0.67812085
6.51278892 9.75732959 4.81605342
0.76049593 7.78848220 2.08707432
0.76062199 9.71389389 3.44166669
6.58247171 13.73688884 4.75308005
0.79317369 13.61927574 3.31280094
6.49468921 11.62385407 0.71948277
6.48032963 5.82161355 4.79242917
0.76141435 11.61636917 2.08519330
0.73116480 5.80249024 3.39957466
2.67916406 16.73825172 5.61537861
6.51242730 7.80310758 6.12261971
6.50946574 9.73814272 10.17720812
0.76271746 7.83294311 7.52687079
0.76864357 9.82018669 8.81133275
6.52572193 13.60675877 10.30153479
0.78439951 13.73966408 8.90735760
6.52094353 11.76029214 6.07145928
6.48040933 5.80299676 10.21507123
0.77148604 11.80367009 7.48616756
0.73415962 5.83193169 8.83116115
2.67698252 7.79590202 0.67951127
2.68123608 9.74850265 4.80580722
4.59326957 7.80093054 2.08679190
4.60150013 9.72431765 3.44703655
2.70381134 13.72500300 4.72150645
4.64992364 13.69703300 3.37062433
2.70785662 11.62235780 0.74126685
2.64630920 5.81376749 4.79060320
4.61390331 11.66597028 2.14933394
4.56394312 5.81380776 3.40176931
2.67375943 7.79603878 6.12002765
2.68896279 9.74244133 10.18452435
4.59221498 7.81468722 7.51627585
4.59867926 9.79209943 8.80160393
2.70190216 13.60030920 10.32418770
4.60112142 13.69195712 8.89766215
2.69134992 11.75017989 6.07980581
2.64988688 5.80318190 10.21662887
4.60810173 11.77134322 7.49139935
4.56453678 5.82174094 8.82863216
4.56114885 16.75564550 8.07126851
2.69314760 15.08176755 5.60823155
0.86445102 14.92922050 2.26680193
2.56421679 4.50944160 5.85739002
0.64606408 4.49192499 2.34020367
2.78610323 14.92480463 0.50456364
0.87373440 15.28191316 8.44789158
2.56372405 4.49813548 0.44514392
0.64918136 4.55037608 7.73761616
6.64963027 14.98815963 5.81585763
4.71559464 14.97383311 2.28732510
6.39397002 4.51975113 5.86188932
4.48113742 4.50514121 2.33990998
6.60203989 14.94083662 0.47392270
4.57099746 15.10061505 8.05933008
6.39567476 4.49805342 0.44353188
4.47902011 4.53418909 7.74203895
0.09884319 15.04594642 1.62162701
7.15372493 4.43788875 6.51453144
1.40471512 4.40265418 1.68871777
2.01786006 15.04242228 1.15415822
0.70800300 15.84561688 7.65487053
7.15415598 4.40697559 1.09523690
1.41179437 4.45462430 7.09004099
7.27920605 15.74407478 5.74242132
3.94545317 15.06973431 1.64048297
3.32293273 4.42443649 6.51041253
5.23930032 4.41393169 1.68796003
5.84903641 15.04974611 1.13909150
3.32248084 4.41011224 1.09674686
5.24019300 4.44591589 7.09160752
3.38065986 19.03376226 7.05302948
3.39893505 17.41284570 7.03436988
6.06710065 17.20833182 7.80743553
2.10328401 17.21307618 4.17708998
4.18270573 17.22376485 9.54799615
1.05689743 16.84021779 6.28261560
3.33698617 19.97952665 7.15870121
4.29156972 17.11178075 5.10606218
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2356
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2104647E+04 (-0.1160558E+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 = 23896.12126625
-Hartree energ DENC = -38068.15953803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31447026
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357002
eigenvalues EBANDS = -533.72002156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.64709984 eV
energy without entropy = 2104.64352981 energy(sigma->0) = 2104.64590983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2245362E+04 (-0.2156149E+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 = 23896.12126625
-Hartree energ DENC = -38068.15953803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31447026
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01233926
eigenvalues EBANDS = -2779.09039563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.71450500 eV
energy without entropy = -140.72684426 energy(sigma->0) = -140.71861808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3256914E+03 (-0.3223192E+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 = 23896.12126625
-Hartree energ DENC = -38068.15953803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31447026
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02169766
eigenvalues EBANDS = -3104.74772517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.40587145 eV
energy without entropy = -466.38417379 energy(sigma->0) = -466.39863890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1243199E+02 (-0.1238292E+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 = 23896.12126625
-Hartree energ DENC = -38068.15953803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31447026
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02386107
eigenvalues EBANDS = -3117.17755286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.83786255 eV
energy without entropy = -478.81400148 energy(sigma->0) = -478.82990886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4555840E+00 (-0.4553193E+00)
number of electron 325.9999928 magnetization
augmentation part 12.2350674 magnetization
Broyden mixing:
rms(total) = 0.42868E+01 rms(broyden)= 0.42834E+01
rms(prec ) = 0.44743E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38068.15953803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31447026
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02392681
eigenvalues EBANDS = -3117.63307110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.29344654 eV
energy without entropy = -479.26951973 energy(sigma->0) = -479.28547094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3160938E+02 (-0.1445463E+02)
number of electron 325.9999922 magnetization
augmentation part 9.4444967 magnetization
Broyden mixing:
rms(total) = 0.27081E+01 rms(broyden)= 0.27061E+01
rms(prec ) = 0.27636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38475.32365931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68688885
PAW double counting = 19918.90213843 -19249.99087159
entropy T*S EENTRO = 0.02016808
eigenvalues EBANDS = -2698.98187077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.68406585 eV
energy without entropy = -447.70423393 energy(sigma->0) = -447.69078854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.7409255E-01 (-0.3935095E+01)
number of electron 325.9999927 magnetization
augmentation part 9.1397382 magnetization
Broyden mixing:
rms(total) = 0.13460E+01 rms(broyden)= 0.13440E+01
rms(prec ) = 0.14137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0045
1.2064 0.8026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38525.93363359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.68520958
PAW double counting = 26934.84380533 -26265.92149537
entropy T*S EENTRO = -0.01209697
eigenvalues EBANDS = -2652.42308784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.75815840 eV
energy without entropy = -447.74606143 energy(sigma->0) = -447.75412608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.5676995E+00 (-0.7631894E+00)
number of electron 325.9999920 magnetization
augmentation part 9.0139071 magnetization
Broyden mixing:
rms(total) = 0.99278E+00 rms(broyden)= 0.99000E+00
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
1.2827 1.2827 0.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38535.31418304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.36931631
PAW double counting = 30931.16784061 -30261.93074169
entropy T*S EENTRO = 0.00818900
eigenvalues EBANDS = -2645.49402057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.19045892 eV
energy without entropy = -447.19864792 energy(sigma->0) = -447.19318859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1306747E+01 (-0.7833019E+00)
number of electron 325.9999930 magnetization
augmentation part 9.4482834 magnetization
Broyden mixing:
rms(total) = 0.57819E+00 rms(broyden)= 0.57319E+00
rms(prec ) = 0.66781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
2.2401 0.9643 0.9643 0.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38549.71115659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.59467481
PAW double counting = 32947.26243791 -32277.80704443
entropy T*S EENTRO = 0.01009238
eigenvalues EBANDS = -2631.23585615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88371161 eV
energy without entropy = -445.89380399 energy(sigma->0) = -445.88707574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.5924652E+00 (-0.6614744E+00)
number of electron 325.9999918 magnetization
augmentation part 9.0871631 magnetization
Broyden mixing:
rms(total) = 0.64690E+00 rms(broyden)= 0.64198E+00
rms(prec ) = 0.72950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
2.2741 1.0472 1.0472 0.6788 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38580.77791306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72344959
PAW double counting = 35120.62335030 -34451.41989897
entropy T*S EENTRO = 0.00511527
eigenvalues EBANDS = -2603.63342042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.47617683 eV
energy without entropy = -446.48129210 energy(sigma->0) = -446.47788192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7819155E+00 (-0.5628521E-01)
number of electron 325.9999921 magnetization
augmentation part 9.1104840 magnetization
Broyden mixing:
rms(total) = 0.34931E+00 rms(broyden)= 0.34927E+00
rms(prec ) = 0.39835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
2.2672 1.2934 1.0363 0.8039 0.8039 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38585.26622318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95089739
PAW double counting = 35095.12531543 -34425.82739212
entropy T*S EENTRO = -0.02599897
eigenvalues EBANDS = -2598.65400029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69426129 eV
energy without entropy = -445.66826232 energy(sigma->0) = -445.68559497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1223352E-01 (-0.1878338E+00)
number of electron 325.9999927 magnetization
augmentation part 9.3451878 magnetization
Broyden mixing:
rms(total) = 0.41111E+00 rms(broyden)= 0.40674E+00
rms(prec ) = 0.46501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9890
2.3010 1.2901 0.8745 0.8745 0.5981 0.5981 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38584.16357699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84849251
PAW double counting = 34882.43097949 -34212.96342550
entropy T*S EENTRO = -0.04507720
eigenvalues EBANDS = -2599.81702758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70649481 eV
energy without entropy = -445.66141761 energy(sigma->0) = -445.69146907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6738823E-01 (-0.1025360E+00)
number of electron 325.9999922 magnetization
augmentation part 9.1971588 magnetization
Broyden mixing:
rms(total) = 0.13866E+00 rms(broyden)= 0.13477E+00
rms(prec ) = 0.15194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9367
2.2717 1.3577 1.0351 0.7593 0.7593 0.3874 0.4616 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38584.88001982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00192952
PAW double counting = 34927.75630416 -34258.34288707
entropy T*S EENTRO = -0.05613396
eigenvalues EBANDS = -2599.12143985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63910657 eV
energy without entropy = -445.58297262 energy(sigma->0) = -445.62039526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.8169965E-02 (-0.1211854E-01)
number of electron 325.9999925 magnetization
augmentation part 9.2691127 magnetization
Broyden mixing:
rms(total) = 0.13589E+00 rms(broyden)= 0.13510E+00
rms(prec ) = 0.15367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
2.6578 2.6578 0.9894 0.9894 0.8507 0.8507 0.6930 0.3876 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38585.27243148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97821518
PAW double counting = 34862.04408380 -34192.60974065
entropy T*S EENTRO = -0.07773719
eigenvalues EBANDS = -2598.71280667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64727654 eV
energy without entropy = -445.56953935 energy(sigma->0) = -445.62136414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2246788E-01 (-0.4283411E-02)
number of electron 325.9999926 magnetization
augmentation part 9.3046089 magnetization
Broyden mixing:
rms(total) = 0.22368E+00 rms(broyden)= 0.22338E+00
rms(prec ) = 0.25804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.5396 2.5396 0.8561 0.8561 0.9662 0.9662 0.9327 0.4912 0.4281 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38586.51797564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09973438
PAW double counting = 34683.71112453 -34014.21788532
entropy T*S EENTRO = -0.07327769
eigenvalues EBANDS = -2597.67460514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66974442 eV
energy without entropy = -445.59646673 energy(sigma->0) = -445.64531853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2678146E-01 (-0.6026391E-02)
number of electron 325.9999924 magnetization
augmentation part 9.2673821 magnetization
Broyden mixing:
rms(total) = 0.92184E-01 rms(broyden)= 0.91717E-01
rms(prec ) = 0.10614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
2.8502 2.3631 1.2677 0.7992 0.7992 0.8598 0.8598 0.7340 0.4715 0.4200
0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.17213918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16131743
PAW double counting = 34723.35104485 -34053.87917470
entropy T*S EENTRO = -0.07763901
eigenvalues EBANDS = -2597.02951281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64296296 eV
energy without entropy = -445.56532395 energy(sigma->0) = -445.61708329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2015694E-02 (-0.2471668E-02)
number of electron 325.9999923 magnetization
augmentation part 9.2279756 magnetization
Broyden mixing:
rms(total) = 0.33582E-01 rms(broyden)= 0.31444E-01
rms(prec ) = 0.35543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.9958 2.4256 1.2468 0.9201 0.9201 0.8821 0.8821 0.7992 0.5190 0.5190
0.4049 0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.70892635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21894973
PAW double counting = 34741.07154647 -34071.61632850
entropy T*S EENTRO = -0.07104091
eigenvalues EBANDS = -2596.54231954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64497866 eV
energy without entropy = -445.57393775 energy(sigma->0) = -445.62129835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3266360E-02 (-0.2019012E-03)
number of electron 325.9999923 magnetization
augmentation part 9.2334308 magnetization
Broyden mixing:
rms(total) = 0.17562E-01 rms(broyden)= 0.17540E-01
rms(prec ) = 0.19489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
2.7340 2.4337 1.3024 1.3024 0.9539 0.9539 0.8655 0.8655 0.6207 0.6207
0.5526 0.4105 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.56732196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21171728
PAW double counting = 34722.43581112 -34052.97360997
entropy T*S EENTRO = -0.07265870
eigenvalues EBANDS = -2596.68532325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64824502 eV
energy without entropy = -445.57558632 energy(sigma->0) = -445.62402545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1135236E-02 (-0.3945358E-03)
number of electron 325.9999924 magnetization
augmentation part 9.2454037 magnetization
Broyden mixing:
rms(total) = 0.21813E-01 rms(broyden)= 0.21674E-01
rms(prec ) = 0.25680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
2.6500 2.4162 1.4632 1.4632 0.8694 0.8694 0.9439 0.9439 0.6443 0.6443
0.6058 0.6058 0.4100 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.47639300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20338022
PAW double counting = 34719.84363233 -34050.37670251
entropy T*S EENTRO = -0.07485384
eigenvalues EBANDS = -2596.77158392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64938025 eV
energy without entropy = -445.57452641 energy(sigma->0) = -445.62442897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1309336E-02 (-0.7924537E-04)
number of electron 325.9999924 magnetization
augmentation part 9.2472932 magnetization
Broyden mixing:
rms(total) = 0.35131E-01 rms(broyden)= 0.35096E-01
rms(prec ) = 0.40759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
2.7165 2.1133 2.1133 1.4319 1.0564 1.0564 0.8175 0.8175 0.8516 0.8516
0.6077 0.6077 0.6197 0.4100 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.60187308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21215691
PAW double counting = 34724.16192756 -34054.70048094
entropy T*S EENTRO = -0.07559808
eigenvalues EBANDS = -2596.64996241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65068959 eV
energy without entropy = -445.57509151 energy(sigma->0) = -445.62549023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.9218531E-03 (-0.3056152E-03)
number of electron 325.9999923 magnetization
augmentation part 9.2327954 magnetization
Broyden mixing:
rms(total) = 0.12015E-01 rms(broyden)= 0.11436E-01
rms(prec ) = 0.13455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
3.0920 2.4092 1.6084 1.3524 1.3524 1.0471 1.0471 0.9560 0.9560 0.7194
0.7194 0.6966 0.5829 0.5829 0.4099 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.57386237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22421083
PAW double counting = 34732.04098811 -34062.58409042
entropy T*S EENTRO = -0.07220649
eigenvalues EBANDS = -2596.68979156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65161144 eV
energy without entropy = -445.57940495 energy(sigma->0) = -445.62754261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1680268E-02 (-0.7184750E-04)
number of electron 325.9999924 magnetization
augmentation part 9.2359363 magnetization
Broyden mixing:
rms(total) = 0.32400E-02 rms(broyden)= 0.32315E-02
rms(prec ) = 0.38624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
3.5562 2.5392 2.5392 1.0875 1.0875 1.2646 1.2646 0.9200 0.9200 0.9096
0.7595 0.7595 0.6839 0.5852 0.5852 0.4099 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.38133714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21854504
PAW double counting = 34719.99851094 -34050.53994513
entropy T*S EENTRO = -0.07324886
eigenvalues EBANDS = -2596.87895702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65329171 eV
energy without entropy = -445.58004285 energy(sigma->0) = -445.62887543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1105535E-02 (-0.4027538E-04)
number of electron 325.9999924 magnetization
augmentation part 9.2387053 magnetization
Broyden mixing:
rms(total) = 0.49741E-02 rms(broyden)= 0.49519E-02
rms(prec ) = 0.57754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
4.7179 2.7021 2.2929 1.2890 1.2890 1.0585 1.0585 1.1421 0.9844 0.9844
0.7680 0.7680 0.4099 0.4099 0.5846 0.5846 0.7480 0.6710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.30964632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21712738
PAW double counting = 34718.96566457 -34049.50565706
entropy T*S EENTRO = -0.07362812
eigenvalues EBANDS = -2596.95139816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65439725 eV
energy without entropy = -445.58076913 energy(sigma->0) = -445.62985454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4466794E-03 (-0.6889966E-05)
number of electron 325.9999924 magnetization
augmentation part 9.2389862 magnetization
Broyden mixing:
rms(total) = 0.61456E-02 rms(broyden)= 0.61427E-02
rms(prec ) = 0.70770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
5.4030 2.7979 2.3588 1.5293 1.5293 1.0383 1.0383 1.0733 1.0733 0.9178
0.9178 0.8444 0.7387 0.7387 0.4099 0.4099 0.5855 0.5855 0.6249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.24621720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21659041
PAW double counting = 34718.58502073 -34049.12368542
entropy T*S EENTRO = -0.07366001
eigenvalues EBANDS = -2597.01603289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65484393 eV
energy without entropy = -445.58118391 energy(sigma->0) = -445.63029059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2079325E-03 (-0.1990971E-05)
number of electron 325.9999924 magnetization
augmentation part 9.2383302 magnetization
Broyden mixing:
rms(total) = 0.43733E-02 rms(broyden)= 0.43718E-02
rms(prec ) = 0.50427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
6.6869 2.7682 2.5576 2.0361 1.0552 1.0552 1.2189 1.2189 1.0803 1.0803
0.9216 0.9216 0.8210 0.7295 0.7295 0.4099 0.4099 0.5828 0.5828 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.21397420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21720213
PAW double counting = 34722.26575047 -34052.80499243
entropy T*S EENTRO = -0.07355591
eigenvalues EBANDS = -2597.04862238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65505186 eV
energy without entropy = -445.58149595 energy(sigma->0) = -445.63053322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1273478E-03 (-0.4364881E-05)
number of electron 325.9999924 magnetization
augmentation part 9.2370953 magnetization
Broyden mixing:
rms(total) = 0.14684E-02 rms(broyden)= 0.14405E-02
rms(prec ) = 0.16290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
6.9017 2.9197 2.4902 1.6091 1.6091 1.0353 1.0353 1.3937 0.9132 0.9132
0.9578 0.9578 1.0330 0.7286 0.7286 0.4099 0.4099 0.5838 0.5838 0.6948
0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.17781016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21791256
PAW double counting = 34723.78411351 -34054.32368874
entropy T*S EENTRO = -0.07328998
eigenvalues EBANDS = -2597.08555684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65517921 eV
energy without entropy = -445.58188922 energy(sigma->0) = -445.63074921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3646986E-04 (-0.1650867E-05)
number of electron 325.9999924 magnetization
augmentation part 9.2362278 magnetization
Broyden mixing:
rms(total) = 0.17037E-02 rms(broyden)= 0.16777E-02
rms(prec ) = 0.19341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
7.2610 3.0824 2.3931 2.3931 1.4373 1.4373 1.0277 1.0277 1.0093 1.0093
0.9168 0.9168 0.9379 0.9379 0.7467 0.7467 0.4099 0.4099 0.7654 0.5842
0.5842 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.15846240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21790644
PAW double counting = 34723.98619979 -34054.52571739
entropy T*S EENTRO = -0.07302851
eigenvalues EBANDS = -2597.10525405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65521568 eV
energy without entropy = -445.58218716 energy(sigma->0) = -445.63087284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3772796E-04 (-0.6625664E-06)
number of electron 325.9999924 magnetization
augmentation part 9.2365463 magnetization
Broyden mixing:
rms(total) = 0.54199E-03 rms(broyden)= 0.54037E-03
rms(prec ) = 0.62276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
7.4363 3.0216 2.4586 2.4586 1.5820 1.5820 1.0383 1.0383 0.8978 0.8978
1.0191 1.0191 0.9033 0.9033 0.9925 0.7327 0.7327 0.4099 0.4099 0.5840
0.5840 0.7186 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.11934269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21649983
PAW double counting = 34722.96140067 -34053.50039677
entropy T*S EENTRO = -0.07313014
eigenvalues EBANDS = -2597.14342476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65525340 eV
energy without entropy = -445.58212326 energy(sigma->0) = -445.63087669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1745313E-04 (-0.3780441E-06)
number of electron 325.9999924 magnetization
augmentation part 9.2368314 magnetization
Broyden mixing:
rms(total) = 0.30461E-03 rms(broyden)= 0.29740E-03
rms(prec ) = 0.33078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
7.6461 3.2030 2.5264 2.5264 1.6569 1.6569 1.0306 1.0306 0.9662 0.9662
1.0874 1.0874 0.9277 0.9277 0.9639 0.4099 0.4099 0.7355 0.7355 0.8405
0.5840 0.5840 0.7402 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.09283140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21562405
PAW double counting = 34722.23311011 -34052.77181339
entropy T*S EENTRO = -0.07318516
eigenvalues EBANDS = -2597.16931552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65527086 eV
energy without entropy = -445.58208569 energy(sigma->0) = -445.63087580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1745139E-04 (-0.1281723E-06)
number of electron 325.9999924 magnetization
augmentation part 9.2367542 magnetization
Broyden mixing:
rms(total) = 0.24097E-03 rms(broyden)= 0.23999E-03
rms(prec ) = 0.27484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
7.7486 3.4442 2.7633 2.1507 1.9144 1.4054 1.4054 1.0432 1.0432 1.2049
1.2049 0.9478 0.9478 0.9466 0.9466 0.4099 0.4099 0.8676 0.8676 0.7366
0.7366 0.5840 0.5840 0.7500 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.06867374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21521891
PAW double counting = 34722.10143159 -34052.64015859
entropy T*S EENTRO = -0.07315272
eigenvalues EBANDS = -2597.19309420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65528831 eV
energy without entropy = -445.58213558 energy(sigma->0) = -445.63090407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9232976E-05 (-0.1867443E-06)
number of electron 325.9999924 magnetization
augmentation part 9.2367542 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23896.12126625
-Hartree energ DENC = -38587.05633058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21539473
PAW double counting = 34722.36407234 -34052.90291782
entropy T*S EENTRO = -0.07310243
eigenvalues EBANDS = -2597.20555423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65529754 eV
energy without entropy = -445.58219511 energy(sigma->0) = -445.63093007
--------------------------------------------------------------------------------------------------------
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 -89.8615 2 -89.8767 3 -89.8577 4 -89.8551 5 -89.9975
6 -90.0056 7 -89.7327 8 -90.2106 9 -89.7419 10 -90.2032
11 -89.9956 12 -89.8341 13 -89.8697 14 -89.8597 15 -89.9489
16 -90.0836 17 -90.0923 18 -89.8487 19 -90.1955 20 -89.9002
21 -90.2104 22 -89.8617 23 -89.9013 24 -89.8626 25 -89.8470
26 -90.0167 27 -90.0346 28 -89.7277 29 -90.2159 30 -89.7532
31 -90.2061 32 -89.8425 33 -89.8769 34 -89.8435 35 -89.9130
36 -90.0649 37 -90.1995 38 -89.8774 39 -90.1962 40 -89.8984
41 -90.2066 42 -90.2024 43 -76.2790 44 -76.7661 45 -76.9912
46 -76.9883 47 -76.7208 48 -76.3503 49 -76.9895 50 -76.9963
51 -76.3876 52 -76.7622 53 -76.9821 54 -76.9876 55 -76.7784
56 -76.5335 57 -76.9898 58 -76.9844 59 -39.9894 60 -40.2981
61 -40.3255 62 -39.8668 63 -39.8003 64 -40.3221 65 -40.3031
66 -39.9997 67 -39.9304 68 -40.3090 69 -40.3220 70 -39.9490
71 -40.3250 72 -40.2943 73 -37.9976 74 -68.3289 75 -80.4675
76 -79.5886 77 -80.3590 78 -79.7675 79 -77.9461 80 -79.5930
E-fermi : -0.8850 XC(G=0): -5.5293 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8532 2.00000
2 -24.3417 2.00000
3 -24.1759 2.00000
4 -23.5005 2.00000
5 -23.1739 2.00000
6 -22.3532 2.00000
7 -21.7287 2.00000
8 -21.6847 2.00000
9 -21.5902 2.00000
10 -21.1997 2.00000
11 -21.1966 2.00000
12 -21.1953 2.00000
13 -21.1922 2.00000
14 -21.0107 2.00000
15 -20.9811 2.00000
16 -20.7593 2.00000
17 -20.6996 2.00000
18 -20.6512 2.00000
19 -20.5415 2.00000
20 -20.5177 2.00000
21 -20.4215 2.00000
22 -20.3279 2.00000
23 -15.1478 2.00000
24 -12.3762 2.00000
25 -11.6885 2.00000
26 -11.3762 2.00000
27 -11.3019 2.00000
28 -10.9620 2.00000
29 -10.9035 2.00000
30 -10.7481 2.00000
31 -10.6036 2.00000
32 -10.4315 2.00000
33 -10.4215 2.00000
34 -10.3166 2.00000
35 -10.2979 2.00000
36 -10.2145 2.00000
37 -10.1413 2.00000
38 -10.0795 2.00000
39 -10.0586 2.00000
40 -10.0353 2.00000
41 -9.6926 2.00000
42 -9.6682 2.00000
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44 -9.6157 2.00000
45 -9.5026 2.00000
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47 -9.2691 2.00000
48 -9.1770 2.00000
49 -9.0852 2.00000
50 -8.8482 2.00000
51 -8.8401 2.00000
52 -8.6948 2.00000
53 -8.6581 2.00000
54 -8.4852 2.00000
55 -8.3097 2.00000
56 -8.1017 2.00000
57 -7.8733 2.00000
58 -7.8567 2.00000
59 -7.7908 2.00000
60 -7.7315 2.00000
61 -7.6585 2.00000
62 -7.6319 2.00000
63 -7.5224 2.00000
64 -7.3340 2.00000
65 -7.1305 2.00000
66 -7.0203 2.00000
67 -6.9873 2.00000
68 -6.9358 2.00000
69 -6.8689 2.00000
70 -6.8620 2.00000
71 -6.7637 2.00000
72 -6.7335 2.00000
73 -6.6405 2.00000
74 -6.5697 2.00000
75 -6.4554 2.00000
76 -6.3550 2.00000
77 -6.3155 2.00000
78 -6.2579 2.00000
79 -6.2076 2.00000
80 -6.1218 2.00000
81 -5.8661 2.00000
82 -5.8231 2.00000
83 -5.7368 2.00000
84 -5.7159 2.00000
85 -5.6039 2.00000
86 -5.5926 2.00000
87 -5.5647 2.00000
88 -5.4787 2.00000
89 -5.4758 2.00000
90 -5.3154 2.00000
91 -5.2315 2.00000
92 -5.1628 2.00000
93 -5.0895 2.00000
94 -5.0348 2.00000
95 -5.0154 2.00000
96 -5.0101 2.00000
97 -4.9155 2.00000
98 -4.8574 2.00000
99 -4.8169 2.00000
100 -4.7743 2.00000
101 -4.7496 2.00000
102 -4.7208 2.00000
103 -4.7130 2.00000
104 -4.6665 2.00000
105 -4.6438 2.00000
106 -4.6116 2.00000
107 -4.6005 2.00000
108 -4.5074 2.00000
109 -4.4820 2.00000
110 -4.4458 2.00000
111 -4.4182 2.00000
112 -4.3423 2.00000
113 -4.3082 2.00000
114 -4.2762 2.00000
115 -4.2188 2.00000
116 -4.1644 2.00000
117 -4.1210 2.00000
118 -4.1147 2.00000
119 -4.0473 2.00000
120 -4.0324 2.00000
121 -3.9590 2.00000
122 -3.8940 2.00000
123 -3.7960 2.00000
124 -3.7709 2.00000
125 -3.6954 2.00000
126 -3.6728 2.00000
127 -3.6482 2.00000
128 -3.6216 2.00000
129 -3.5866 2.00000
130 -3.5313 2.00000
131 -3.5020 2.00000
132 -3.4862 2.00000
133 -3.4308 2.00000
134 -3.3705 2.00000
135 -3.2110 2.00000
136 -3.1916 2.00000
137 -3.1629 2.00000
138 -2.6394 2.00000
139 -2.6250 2.00000
140 -2.5650 2.00000
141 -2.4518 2.00000
142 -2.3659 2.00000
143 -2.3463 2.00000
144 -2.3243 2.00000
145 -2.3069 2.00000
146 -2.2620 2.00000
147 -2.2459 2.00000
148 -2.2268 2.00000
149 -2.2113 2.00000
150 -2.1806 2.00000
151 -2.1463 2.00000
152 -2.1143 2.00000
153 -2.0503 2.00000
154 -1.9784 2.00000
155 -1.9643 2.00000
156 -1.8985 2.00000
157 -1.8110 2.00000
158 -1.7436 2.00000
159 -1.6212 2.00000
160 -1.4573 2.00040
161 -1.0739 2.03679
162 -0.9425 1.46527
163 -0.8803 0.96081
164 -0.6111 -0.06568
165 0.2942 -0.00000
166 0.6199 -0.00000
167 0.6278 -0.00000
168 0.6865 -0.00000
169 0.6866 -0.00000
170 0.6918 -0.00000
171 0.8752 -0.00000
172 0.9029 -0.00000
173 0.9570 -0.00000
174 0.9667 -0.00000
175 1.0402 -0.00000
176 1.1697 -0.00000
177 1.2020 -0.00000
178 1.3514 -0.00000
179 1.5771 -0.00000
180 1.5967 -0.00000
181 1.6925 -0.00000
182 1.7074 -0.00000
183 2.0490 -0.00000
184 2.0612 -0.00000
185 2.1185 -0.00000
186 2.2016 -0.00000
187 2.2581 -0.00000
188 2.2826 -0.00000
189 2.3831 -0.00000
190 2.4136 -0.00000
191 2.4521 -0.00000
192 2.4649 -0.00000
193 2.5216 -0.00000
194 2.5516 -0.00000
195 2.6034 -0.00000
196 2.7793 -0.00000
197 2.7897 -0.00000
198 2.8413 -0.00000
199 2.9793 -0.00000
200 3.0773 -0.00000
201 3.1520 -0.00000
202 3.1703 -0.00000
203 3.1738 -0.00000
204 3.1960 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8521 2.00000
2 -24.3412 2.00000
3 -24.1757 2.00000
4 -23.5010 2.00000
5 -23.1723 2.00000
6 -22.3523 2.00000
7 -21.5731 2.00000
8 -21.5689 2.00000
9 -21.5388 2.00000
10 -21.5356 2.00000
11 -21.4297 2.00000
12 -21.3998 2.00000
13 -20.8803 2.00000
14 -20.8767 2.00000
15 -20.8420 2.00000
16 -20.8374 2.00000
17 -20.6496 2.00000
18 -20.6137 2.00000
19 -20.5855 2.00000
20 -20.5301 2.00000
21 -20.4985 2.00000
22 -20.3318 2.00000
23 -15.1467 2.00000
24 -11.8496 2.00000
25 -11.8396 2.00000
26 -11.2115 2.00000
27 -11.2000 2.00000
28 -10.9707 2.00000
29 -10.9602 2.00000
30 -10.8407 2.00000
31 -10.8322 2.00000
32 -10.7013 2.00000
33 -10.6587 2.00000
34 -10.5368 2.00000
35 -10.5166 2.00000
36 -10.3287 2.00000
37 -10.3121 2.00000
38 -10.2966 2.00000
39 -10.2778 2.00000
40 -9.7329 2.00000
41 -9.6979 2.00000
42 -9.6202 2.00000
43 -9.5776 2.00000
44 -9.5731 2.00000
45 -9.4218 2.00000
46 -9.4118 2.00000
47 -9.4067 2.00000
48 -9.3417 2.00000
49 -9.2907 2.00000
50 -8.6920 2.00000
51 -8.6673 2.00000
52 -8.5665 2.00000
53 -8.4769 2.00000
54 -8.4630 2.00000
55 -8.3825 2.00000
56 -8.2413 2.00000
57 -8.0464 2.00000
58 -7.7305 2.00000
59 -7.6254 2.00000
60 -7.5547 2.00000
61 -7.5444 2.00000
62 -7.4591 2.00000
63 -7.3762 2.00000
64 -7.2984 2.00000
65 -7.0853 2.00000
66 -6.8921 2.00000
67 -6.8226 2.00000
68 -6.8059 2.00000
69 -6.6850 2.00000
70 -6.6487 2.00000
71 -6.5169 2.00000
72 -6.4440 2.00000
73 -6.3761 2.00000
74 -6.2965 2.00000
75 -6.1767 2.00000
76 -6.0504 2.00000
77 -6.0134 2.00000
78 -5.9552 2.00000
79 -5.9220 2.00000
80 -5.8058 2.00000
81 -5.7899 2.00000
82 -5.6960 2.00000
83 -5.5894 2.00000
84 -5.4916 2.00000
85 -5.4776 2.00000
86 -5.4457 2.00000
87 -5.4037 2.00000
88 -5.3902 2.00000
89 -5.3835 2.00000
90 -5.3496 2.00000
91 -5.2792 2.00000
92 -5.2566 2.00000
93 -5.2391 2.00000
94 -5.1866 2.00000
95 -5.1098 2.00000
96 -5.0293 2.00000
97 -5.0264 2.00000
98 -4.9898 2.00000
99 -4.9644 2.00000
100 -4.9120 2.00000
101 -4.9003 2.00000
102 -4.8431 2.00000
103 -4.7672 2.00000
104 -4.7168 2.00000
105 -4.6804 2.00000
106 -4.6266 2.00000
107 -4.5738 2.00000
108 -4.5383 2.00000
109 -4.5177 2.00000
110 -4.4949 2.00000
111 -4.4565 2.00000
112 -4.3789 2.00000
113 -4.3595 2.00000
114 -4.3184 2.00000
115 -4.2645 2.00000
116 -4.2239 2.00000
117 -4.2072 2.00000
118 -4.1863 2.00000
119 -4.1345 2.00000
120 -4.0311 2.00000
121 -3.9994 2.00000
122 -3.9444 2.00000
123 -3.9210 2.00000
124 -3.9061 2.00000
125 -3.8263 2.00000
126 -3.8126 2.00000
127 -3.7832 2.00000
128 -3.7517 2.00000
129 -3.6567 2.00000
130 -3.6300 2.00000
131 -3.6179 2.00000
132 -3.3848 2.00000
133 -3.3561 2.00000
134 -3.3369 2.00000
135 -3.3073 2.00000
136 -3.2576 2.00000
137 -3.2448 2.00000
138 -3.1970 2.00000
139 -3.1011 2.00000
140 -3.0676 2.00000
141 -3.0644 2.00000
142 -3.0144 2.00000
143 -2.9080 2.00000
144 -2.9031 2.00000
145 -2.6078 2.00000
146 -2.5472 2.00000
147 -2.3527 2.00000
148 -2.3463 2.00000
149 -2.2402 2.00000
150 -2.2258 2.00000
151 -2.1936 2.00000
152 -2.1618 2.00000
153 -2.1571 2.00000
154 -2.1387 2.00000
155 -2.0612 2.00000
156 -2.0473 2.00000
157 -1.9718 2.00000
158 -1.8874 2.00000
159 -1.8829 2.00000
160 -1.8283 2.00000
161 -1.7822 2.00000
162 -1.6858 2.00000
163 -1.6722 2.00000
164 -0.8836 0.98852
165 0.3689 -0.00000
166 0.3830 -0.00000
167 0.8314 -0.00000
168 0.8389 -0.00000
169 1.4916 -0.00000
170 1.5521 -0.00000
171 1.6102 -0.00000
172 1.6184 -0.00000
173 1.6312 -0.00000
174 1.6505 -0.00000
175 1.7714 -0.00000
176 1.7786 -0.00000
177 1.9597 -0.00000
178 1.9789 -0.00000
179 2.1837 -0.00000
180 2.2137 -0.00000
181 2.2293 -0.00000
182 2.2446 -0.00000
183 2.3472 -0.00000
184 2.3559 -0.00000
185 2.3656 -0.00000
186 2.3889 -0.00000
187 2.3977 -0.00000
188 2.4051 -0.00000
189 2.5737 -0.00000
190 2.5901 -0.00000
191 2.6209 -0.00000
192 2.6535 -0.00000
193 2.7936 -0.00000
194 2.8305 -0.00000
195 3.2954 -0.00000
196 3.3097 -0.00000
197 3.4003 -0.00000
198 3.4219 -0.00000
199 3.4712 -0.00000
200 3.4837 -0.00000
201 3.5209 -0.00000
202 3.5284 -0.00000
203 3.6073 -0.00000
204 3.6646 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8527 2.00000
2 -24.3413 2.00000
3 -24.1753 2.00000
4 -23.5002 2.00000
5 -23.1735 2.00000
6 -22.3527 2.00000
7 -21.7129 2.00000
8 -21.7014 2.00000
9 -21.5899 2.00000
10 -21.1992 2.00000
11 -21.1965 2.00000
12 -21.1952 2.00000
13 -21.1925 2.00000
14 -21.0106 2.00000
15 -20.9810 2.00000
16 -20.7352 2.00000
17 -20.7219 2.00000
18 -20.6558 2.00000
19 -20.5373 2.00000
20 -20.5153 2.00000
21 -20.4192 2.00000
22 -20.3314 2.00000
23 -15.1478 2.00000
24 -12.1299 2.00000
25 -12.0931 2.00000
26 -11.4830 2.00000
27 -11.4289 2.00000
28 -10.8450 2.00000
29 -10.7584 2.00000
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31 -10.3643 2.00000
32 -10.3503 2.00000
33 -10.3407 2.00000
34 -10.2819 2.00000
35 -10.2103 2.00000
36 -10.1713 2.00000
37 -10.1538 2.00000
38 -10.1349 2.00000
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41 -10.0417 2.00000
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57 -8.2109 2.00000
58 -7.8037 2.00000
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60 -7.7069 2.00000
61 -7.6360 2.00000
62 -7.4717 2.00000
63 -7.3499 2.00000
64 -7.0017 2.00000
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66 -6.8919 2.00000
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68 -6.8598 2.00000
69 -6.8491 2.00000
70 -6.8239 2.00000
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73 -6.6550 2.00000
74 -6.6057 2.00000
75 -6.4969 2.00000
76 -6.3664 2.00000
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80 -6.1426 2.00000
81 -6.0798 2.00000
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84 -5.6036 2.00000
85 -5.5541 2.00000
86 -5.4628 2.00000
87 -5.4440 2.00000
88 -5.4372 2.00000
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90 -5.4191 2.00000
91 -5.4023 2.00000
92 -5.3568 2.00000
93 -5.3254 2.00000
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95 -5.1960 2.00000
96 -5.1140 2.00000
97 -5.0858 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 30069.28392-35781.63009 29608.40170 91.90556 65.28255 56.07058
Hartree 34472.21693-29423.72644 33538.70696 29.18202 61.03769 45.83606
E(xc) -1328.41811 -1329.98790 -1327.74568 0.30361 -0.12158 -0.14073
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Kinetic 4568.40131 4547.20266 4504.43264 -2.88791 3.67128 0.81700
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1107416 -16.9596512 -16.3782409 -1.6049426 0.1726643 -0.7771261
in kB -5.4166586 -12.9191363 -12.4762428 -1.2225766 0.1315283 -0.5919814
external PRESSURE = -10.2706792 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.496E+02 -.443E+03 -.106E+02 0.717E+02 0.465E+03 0.162E+02 -.221E+02 -.215E+02 -.564E+01 -.650E-03 0.101E-01 0.209E-02
0.260E+02 0.628E+03 0.500E+02 -.496E+02 -.649E+03 -.564E+02 0.236E+02 0.211E+02 0.636E+01 0.490E-04 -.336E-02 -.186E-04
0.261E+02 0.628E+03 -.497E+02 -.500E+02 -.649E+03 0.562E+02 0.238E+02 0.209E+02 -.650E+01 0.660E-04 -.405E-02 -.412E-03
-.397E+02 -.451E+03 0.724E+01 0.616E+02 0.472E+03 -.144E+02 -.219E+02 -.220E+02 0.718E+01 -.819E-03 0.949E-02 0.537E-03
-.108E+02 -.206E+03 -.226E+02 0.102E+02 0.204E+03 0.498E+01 0.637E+00 0.262E+01 0.178E+02 -.424E-02 0.195E-01 -.703E-02
0.262E+02 0.629E+03 0.509E+02 -.501E+02 -.650E+03 -.574E+02 0.239E+02 0.209E+02 0.640E+01 0.682E-04 -.397E-02 0.464E-03
0.262E+02 0.625E+03 -.506E+02 -.499E+02 -.645E+03 0.566E+02 0.237E+02 0.206E+02 -.594E+01 0.722E-04 -.330E-02 -.379E-04
0.411E+02 -.870E+02 0.315E+02 -.463E+02 0.881E+02 -.361E+02 0.517E+01 -.106E+01 0.449E+01 0.620E-04 0.143E-02 0.219E-03
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.806E+00 -.468E+01 0.190E-04 -.538E-03 0.522E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.864E+00 0.471E+01 0.570E-04 -.665E-03 -.595E-04
0.404E+02 -.849E+02 -.280E+02 -.454E+02 0.859E+02 0.324E+02 0.502E+01 -.105E+01 -.436E+01 -.136E-03 0.154E-02 0.311E-03
0.187E+02 -.104E+03 0.236E+02 -.198E+02 0.109E+03 -.298E+02 0.125E+01 -.465E+01 0.609E+01 0.883E-03 0.246E-02 -.884E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.876E+00 -.470E+01 0.388E-04 -.660E-03 0.553E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.529E+01 0.901E+00 0.464E+01 0.483E-04 -.539E-03 -.348E-04
-.292E+02 -.121E+03 0.244E+02 0.341E+02 0.127E+03 -.249E+02 -.491E+01 -.617E+01 0.381E+00 -.976E-04 0.199E-02 0.427E-03
0.371E+02 -.828E+02 0.310E+02 -.423E+02 0.837E+02 -.354E+02 0.514E+01 -.908E+00 0.445E+01 0.761E-04 0.156E-02 0.298E-03
-.414E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.831E+00 -.469E+01 0.498E-04 -.546E-03 0.277E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.877E+00 0.470E+01 0.292E-04 -.664E-03 -.391E-04
0.341E+02 -.847E+02 -.333E+02 -.392E+02 0.858E+02 0.379E+02 0.499E+01 -.992E+00 -.452E+01 -.336E-03 0.151E-02 0.325E-03
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.854E+00 -.470E+01 0.206E-04 -.662E-03 0.404E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.351E+02 -.528E+01 0.849E+00 0.466E+01 0.493E-04 -.539E-03 -.461E-04
-.427E+00 -.529E+02 0.482E+01 0.737E+00 0.443E+02 -.565E+01 -.353E+00 0.770E+01 0.880E+00 0.185E-03 -.401E-02 -.203E-03
0.451E+02 -.573E+03 -.853E+02 -.513E+02 0.586E+03 0.863E+02 0.604E+01 -.131E+02 -.804E+00 0.223E-02 0.181E-02 -.640E-03
-.210E+03 -.810E+03 -.647E+02 0.255E+03 0.825E+03 0.567E+02 -.448E+02 -.150E+02 0.796E+01 -.118E-01 0.781E-02 -.738E-02
0.116E+03 -.830E+03 0.350E+03 -.132E+03 0.844E+03 -.389E+03 0.155E+02 -.141E+02 0.396E+02 0.754E-02 0.667E-02 0.119E-01
0.445E+02 -.801E+03 -.329E+03 -.565E+02 0.817E+03 0.373E+03 0.121E+02 -.157E+02 -.434E+02 -.526E-02 0.782E-02 -.166E-01
0.193E+03 -.750E+03 -.257E+02 -.218E+03 0.759E+03 0.344E+02 0.253E+02 -.968E+01 -.880E+01 0.131E-01 0.117E-01 0.548E-02
0.185E+02 -.841E+03 -.343E+02 -.209E+02 0.891E+03 0.399E+02 0.243E+01 -.484E+02 -.562E+01 0.626E-03 -.157E-01 -.135E-02
-.244E+03 -.757E+03 0.249E+03 0.275E+03 0.767E+03 -.261E+03 -.307E+02 -.977E+01 0.107E+02 -.837E-02 0.104E-01 0.243E-01
-----------------------------------------------------------------------------------------------
-.768E+02 0.662E+02 0.391E+02 -.568E-13 -.284E-11 0.000E+00 0.768E+02 -.663E+02 -.391E+02 -.995E-03 0.162E+00 0.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50848 7.79562 0.67812 0.002841 -0.002629 0.012529
6.51279 9.75733 4.81605 0.006223 -0.006705 -0.004257
0.76050 7.78848 2.08707 0.001624 -0.001054 -0.006214
0.76062 9.71389 3.44167 0.003315 -0.003627 0.012323
6.58247 13.73689 4.75308 -0.003532 0.003770 -0.007093
0.79317 13.61928 3.31280 0.072821 0.075664 0.079237
6.49469 11.62385 0.71948 0.052331 -0.017048 -0.000033
6.48033 5.82161 4.79243 0.000958 -0.002835 -0.007879
0.76141 11.61637 2.08519 0.025367 -0.004294 0.022809
0.73116 5.80249 3.39957 0.000212 -0.003492 0.005590
2.67916 16.73825 5.61538 -0.318730 0.552676 -0.098495
6.51243 7.80311 6.12262 -0.000052 -0.000685 0.010434
6.50947 9.73814 10.17721 0.003829 -0.019518 -0.011886
0.76272 7.83294 7.52687 0.002230 0.001892 -0.014898
0.76864 9.82019 8.81133 0.005546 0.019626 0.002065
6.52572 13.60676 10.30153 0.013593 0.017808 0.016280
0.78440 13.73966 8.90736 -0.003900 -0.108692 0.048240
6.52094 11.76029 6.07146 0.002576 -0.028210 0.039582
6.48041 5.80300 10.21507 0.000483 -0.004642 -0.005322
0.77149 11.80367 7.48617 0.000560 0.067362 0.019992
0.73416 5.83193 8.83116 -0.000433 -0.006307 0.010591
2.67698 7.79590 0.67951 0.001344 0.003307 0.010199
2.68124 9.74850 4.80581 -0.007581 0.077072 0.011522
4.59327 7.80093 2.08679 0.000576 -0.009220 -0.009510
4.60150 9.72432 3.44704 -0.008137 -0.010236 0.011344
2.70381 13.72500 4.72151 0.052624 -0.130627 -0.154931
4.64992 13.69703 3.37062 -0.001555 -0.017402 -0.000590
2.70786 11.62236 0.74127 -0.021006 -0.026182 0.004643
2.64631 5.81377 4.79060 0.002487 0.004535 -0.012873
4.61390 11.66597 2.14933 -0.004977 -0.036035 -0.037704
4.56394 5.81381 3.40177 0.002147 -0.003283 0.002169
2.67376 7.79604 6.12003 0.004189 0.029475 0.009105
2.68896 9.74244 10.18452 -0.003827 -0.004996 -0.013418
4.59221 7.81469 7.51628 0.002732 -0.000750 -0.009041
4.59868 9.79210 8.80160 -0.004839 -0.006655 0.022698
2.70190 13.60031 10.32419 -0.019450 0.004519 0.010457
4.60112 13.69196 8.89766 -0.004637 0.216768 -0.116044
2.69135 11.75018 6.07981 -0.005239 0.145253 -0.010794
2.64989 5.80318 10.21663 0.002619 -0.004773 -0.005112
4.60810 11.77134 7.49140 -0.019607 -0.012781 -0.016926
4.56454 5.82174 8.82863 0.000412 -0.003261 0.006736
4.56115 16.75565 8.07127 -0.148080 -0.114519 0.136463
2.69315 15.08177 5.60823 0.093905 -0.571500 0.112292
0.86445 14.92922 2.26680 0.007256 -0.022837 0.002141
2.56422 4.50944 5.85739 -0.001399 0.010025 -0.001066
0.64606 4.49192 2.34020 -0.000369 0.001587 0.002955
2.78610 14.92480 0.50456 0.029107 -0.029646 -0.011600
0.87373 15.28191 8.44789 0.047735 0.142438 -0.030017
2.56372 4.49814 0.44514 -0.001339 0.003453 -0.003619
0.64918 4.55038 7.73762 -0.003325 0.001884 0.002735
6.64963 14.98816 5.81586 0.089319 -0.021963 0.001985
4.71559 14.97383 2.28733 0.044468 -0.011567 0.010914
6.39397 4.51975 5.86189 -0.002143 -0.001740 -0.003418
4.48114 4.50514 2.33991 -0.001907 0.000795 0.001258
6.60204 14.94084 0.47392 0.028828 -0.027640 -0.025198
4.57100 15.10062 8.05933 0.023289 -0.092712 0.134849
6.39567 4.49805 0.44353 -0.000570 0.003302 -0.004309
4.47902 4.53419 7.74204 -0.001559 0.000277 0.003416
0.09884 15.04595 1.62163 -0.033683 0.006083 -0.027643
7.15372 4.43789 6.51453 0.005220 -0.003298 0.003063
1.40472 4.40265 1.68872 0.003887 -0.003345 -0.003466
2.01786 15.04242 1.15416 -0.004262 0.017196 0.010219
0.70800 15.84562 7.65487 0.144559 -0.006411 -0.116876
7.15416 4.40698 1.09524 0.003143 -0.003747 0.001205
1.41179 4.45462 7.09004 0.004863 -0.003298 -0.004258
7.27921 15.74407 5.74242 -0.046886 0.060485 -0.068930
3.94545 15.06973 1.64048 -0.037059 0.019174 0.010818
3.32293 4.42444 6.51041 0.007531 -0.000667 0.003001
5.23930 4.41393 1.68796 0.003579 -0.001642 -0.002069
5.84904 15.04975 1.13909 -0.064693 0.038638 0.041914
3.32248 4.41011 1.09675 0.003306 -0.003075 0.003072
5.24019 4.44592 7.09161 0.005470 -0.005796 -0.003768
3.38066 19.03376 7.05303 -0.042998 -0.884972 0.048595
3.39894 17.41285 7.03437 -0.135767 0.084277 0.211239
6.06710 17.20833 7.80744 -0.112012 0.049117 -0.064909
2.10328 17.21308 4.17709 -0.038326 0.132024 0.058856
4.18271 17.22376 9.54800 0.091344 -0.064330 0.205346
1.05690 16.84022 6.28262 0.271329 -0.185696 -0.063615
3.33699 19.97953 7.15870 -0.021975 1.233525 0.062806
4.29157 17.11178 5.10606 -0.045925 -0.487667 -0.459906
-----------------------------------------------------------------------------------
total drift: 0.047824 0.024035 0.077352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6552975411 eV
energy without entropy= -445.5821951149 energy(sigma->0) = -445.63093007
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.921 0.169 1.795
6 0.712 0.921 0.153 1.785
7 0.726 0.941 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.726 0.938 0.060 1.724
10 0.706 0.916 0.149 1.771
11 0.596 0.901 0.468 1.965
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.716 0.913 0.153 1.782
17 0.707 0.911 0.185 1.802
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.703 0.920 0.181 1.804
27 0.713 0.913 0.152 1.778
28 0.727 0.940 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.058 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
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 0.716 0.914 0.154 1.783
37 0.706 0.906 0.170 1.782
38 0.726 0.915 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.629 0.955 0.486 2.069
43 1.238 2.976 0.005 4.220
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.238 2.964 0.008 4.210
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.944 0.009 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.965 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.138 0.006 0.000 0.144
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.139 0.008 0.001 0.148
74 1.019 2.058 0.007 3.085
75 1.475 3.749 0.006 5.229
76 1.473 3.751 0.005 5.230
77 1.474 3.749 0.006 5.229
78 1.471 3.738 0.003 5.212
79 1.471 3.757 0.007 5.235
80 1.482 3.700 0.004 5.186
--------------------------------------------------
tot 61.81 110.38 5.04 177.24
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 823.956
User time (sec): 821.976
System time (sec): 1.980
Elapsed time (sec): 824.337
Maximum memory used (kb): 1604356.
Average memory used (kb): N/A
Minor page faults: 186209
Major page faults: 0
Voluntary context switches: 10065