iterations/neb0_image07_iter66_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 22:57:36
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 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.36 18 2.37 27 2.37
6 0.105 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.38
7 0.852 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.36 37 2.36 7 2.36
17 0.105 0.543 0.827- 48 1.64 36 2.34 16 2.36 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.358 0.542 0.434- 43 1.63 27 2.37 6 2.38 38 2.40
27 0.609 0.539 0.308- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.352 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.37 40 2.38 20 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 0.600 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.596 0.660 0.744- 77 1.59 75 1.60 56 1.64 74 1.71
43 0.367 0.596 0.514- 26 1.63 11 1.67
44 0.111 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.142 0.601 0.766- 63 0.98 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.054 0.620 0.719- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.937 0.623 0.516- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.432 0.755 0.660- 79 0.97
74 0.444 0.688 0.649- 42 1.71 11 1.74
75 0.791 0.679 0.715- 42 1.60
76 0.302 0.681 0.379- 11 1.61
77 0.546 0.680 0.879- 42 1.59
78 0.138 0.667 0.565- 11 1.67
79 0.430 0.793 0.665- 73 0.97
80 0.571 0.686 0.489- 11 1.86
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)
0.849214560 0.307578540 0.063089620
0.849662560 0.385244030 0.444851630
0.099273730 0.307416980 0.193115350
0.099527560 0.383590130 0.318322660
0.857808400 0.540866050 0.438169110
0.104779710 0.538151170 0.307479470
0.851862110 0.458998810 0.064816370
0.845397860 0.229656810 0.442221580
0.100507620 0.458871600 0.194028200
0.095291950 0.228933750 0.313979780
0.344984360 0.661714800 0.517178440
0.849471740 0.307916710 0.564909430
0.850400670 0.384140540 0.938869170
0.099646720 0.309042300 0.694083640
0.100176630 0.387541700 0.811781120
0.850575180 0.537883550 0.948877980
0.104599870 0.542570300 0.826819830
0.850964360 0.463883810 0.562886120
0.845442280 0.228913050 0.942653440
0.100023060 0.466714600 0.693599390
0.095666210 0.230067720 0.814808130
0.349050580 0.307448310 0.062987890
0.349333670 0.386285340 0.444923370
0.598929080 0.307750640 0.193195270
0.599665830 0.383960060 0.318504060
0.357584850 0.541884640 0.433966080
0.609097820 0.538537380 0.307692620
0.351870180 0.458127720 0.068124350
0.345292600 0.229832420 0.442050290
0.603556890 0.459152260 0.193735830
0.595353440 0.229187580 0.313991620
0.348930720 0.308442320 0.564091950
0.349581360 0.384068940 0.939504650
0.598817150 0.308264570 0.693492990
0.599636830 0.386225880 0.812475130
0.351690220 0.536279140 0.953317220
0.598430200 0.539769860 0.824244480
0.349457770 0.465154000 0.563017170
0.345511310 0.228848350 0.942778160
0.599929040 0.464517410 0.692217250
0.595335620 0.229571770 0.814658760
0.595930440 0.659982720 0.744486120
0.367434560 0.596329690 0.513923510
0.110608260 0.589815820 0.210743520
0.334570810 0.178431310 0.540844240
0.084295200 0.177205960 0.216095830
0.365061540 0.588687690 0.047860780
0.142018840 0.600685230 0.765969130
0.334332900 0.177272190 0.041024090
0.084558650 0.179270490 0.714339090
0.863119540 0.591786520 0.533333780
0.615026050 0.590714680 0.212425890
0.834348670 0.178257680 0.541020550
0.584560360 0.177507220 0.215947970
0.860589740 0.590037410 0.044618300
0.596992080 0.595401260 0.745351150
0.834468680 0.177296390 0.040832610
0.584573310 0.178629160 0.714612090
0.010964330 0.593178250 0.150179550
0.933461350 0.175102030 0.601322570
0.183152280 0.173718150 0.155814020
0.263542550 0.594077030 0.105703940
0.053971550 0.620314120 0.719495770
0.933362700 0.173814170 0.101082070
0.183946860 0.175665910 0.654381520
0.937094270 0.622624130 0.516316090
0.513647840 0.594133430 0.152941280
0.433745640 0.174857380 0.600927750
0.683447780 0.174031770 0.155673740
0.761032550 0.594374630 0.105029880
0.433277360 0.173877680 0.101263550
0.683806940 0.175265960 0.654432380
0.432382150 0.755238120 0.660144110
0.443847060 0.687500300 0.648513960
0.790535660 0.678794860 0.715419070
0.301521010 0.680598150 0.378763980
0.545782750 0.680485440 0.878895060
0.138196120 0.667055780 0.564902710
0.429764000 0.793289670 0.664670640
0.570738020 0.686120430 0.489439420
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)
0.84921456 0.30757854 0.06308962
0.84966256 0.38524403 0.44485163
0.09927373 0.30741698 0.19311535
0.09952756 0.38359013 0.31832266
0.85780840 0.54086605 0.43816911
0.10477971 0.53815117 0.30747947
0.85186211 0.45899881 0.06481637
0.84539786 0.22965681 0.44222158
0.10050762 0.45887160 0.19402820
0.09529195 0.22893375 0.31397978
0.34498436 0.66171480 0.51717844
0.84947174 0.30791671 0.56490943
0.85040067 0.38414054 0.93886917
0.09964672 0.30904230 0.69408364
0.10017663 0.38754170 0.81178112
0.85057518 0.53788355 0.94887798
0.10459987 0.54257030 0.82681983
0.85096436 0.46388381 0.56288612
0.84544228 0.22891305 0.94265344
0.10002306 0.46671460 0.69359939
0.09566621 0.23006772 0.81480813
0.34905058 0.30744831 0.06298789
0.34933367 0.38628534 0.44492337
0.59892908 0.30775064 0.19319527
0.59966583 0.38396006 0.31850406
0.35758485 0.54188464 0.43396608
0.60909782 0.53853738 0.30769262
0.35187018 0.45812772 0.06812435
0.34529260 0.22983242 0.44205029
0.60355689 0.45915226 0.19373583
0.59535344 0.22918758 0.31399162
0.34893072 0.30844232 0.56409195
0.34958136 0.38406894 0.93950465
0.59881715 0.30826457 0.69349299
0.59963683 0.38622588 0.81247513
0.35169022 0.53627914 0.95331722
0.59843020 0.53976986 0.82424448
0.34945777 0.46515400 0.56301717
0.34551131 0.22884835 0.94277816
0.59992904 0.46451741 0.69221725
0.59533562 0.22957177 0.81465876
0.59593044 0.65998272 0.74448612
0.36743456 0.59632969 0.51392351
0.11060826 0.58981582 0.21074352
0.33457081 0.17843131 0.54084424
0.08429520 0.17720596 0.21609583
0.36506154 0.58868769 0.04786078
0.14201884 0.60068523 0.76596913
0.33433290 0.17727219 0.04102409
0.08455865 0.17927049 0.71433909
0.86311954 0.59178652 0.53333378
0.61502605 0.59071468 0.21242589
0.83434867 0.17825768 0.54102055
0.58456036 0.17750722 0.21594797
0.86058974 0.59003741 0.04461830
0.59699208 0.59540126 0.74535115
0.83446868 0.17729639 0.04083261
0.58457331 0.17862916 0.71461209
0.01096433 0.59317825 0.15017955
0.93346135 0.17510203 0.60132257
0.18315228 0.17371815 0.15581402
0.26354255 0.59407703 0.10570394
0.05397155 0.62031412 0.71949577
0.93336270 0.17381417 0.10108207
0.18394686 0.17566591 0.65438152
0.93709427 0.62262413 0.51631609
0.51364784 0.59413343 0.15294128
0.43374564 0.17485738 0.60092775
0.68344778 0.17403177 0.15567374
0.76103255 0.59437463 0.10502988
0.43327736 0.17387768 0.10126355
0.68380694 0.17526596 0.65443238
0.43238215 0.75523812 0.66014411
0.44384706 0.68750030 0.64851396
0.79053566 0.67879486 0.71541907
0.30152101 0.68059815 0.37876398
0.54578275 0.68048544 0.87889506
0.13819612 0.66705578 0.56490271
0.42976400 0.79328967 0.66467064
0.57073802 0.68612043 0.48943942
position of ions in cartesian coordinates (Angst):
6.50761609 7.78979562 0.68371862
6.51104916 9.75676735 4.82097278
0.76074452 7.78570392 2.09284126
0.76268965 9.71488035 3.44974543
6.57347155 13.69808176 4.74855257
0.80293740 13.62932416 3.33223496
6.52790454 11.62469566 0.70243185
6.47836834 5.81633430 4.79247024
0.77019994 11.62147392 2.10273405
0.73023174 5.79802194 3.40268051
2.64364965 16.75872137 5.60479722
6.50958689 7.79836018 6.12207037
6.51670537 9.72882014 10.17476930
0.76360278 7.82686710 7.52196487
0.76766353 9.81495860 8.79748306
6.51804266 13.62254636 10.28323738
0.80155926 13.74124393 8.96046147
6.52102499 11.74841415 6.10014323
6.47870874 5.79749769 10.21578042
0.76648671 11.82010730 7.51671693
0.73309973 5.82674109 8.83028755
2.67480950 7.78649739 0.68261614
2.67697885 9.78313978 4.82175024
4.58965343 7.79415426 2.09370737
4.59529922 9.72424927 3.45171131
2.74020846 13.72387877 4.70300324
4.66757750 13.63910539 3.33454492
2.69641638 11.60263426 0.73828129
2.64601172 5.82078184 4.79061393
4.62511680 11.62858197 2.09956556
4.56225295 5.80445049 3.40280882
2.67389100 7.81167188 6.11321113
2.67887692 9.72700679 10.18165616
4.58879570 7.80717015 7.51556384
4.59507699 9.78163388 8.80500423
2.69503732 13.58191276 10.33134658
4.58583047 13.67031943 8.93255173
2.67792984 11.78058323 6.10156346
2.64768772 5.79585908 10.21713204
4.59731623 11.76446083 7.50173831
4.56211639 5.81418056 8.82866879
4.56667455 16.71485436 8.06818965
2.81568778 15.10276499 5.56952270
0.84760216 14.93779342 2.28388232
2.56384957 4.51898704 5.86126965
0.64596255 4.48795358 2.34188669
2.79750309 14.90922217 0.51867972
1.08830457 15.21307427 8.30100661
2.56202645 4.48963094 0.44458873
0.64798139 4.54024028 7.74147845
6.61417135 14.98770376 5.77987684
4.71300612 14.96055813 2.30211460
6.39369729 4.51458966 5.86318037
4.47954449 4.49558336 2.34028430
6.59478524 14.94340545 0.48354012
4.57481001 15.07925139 8.07756420
6.39461694 4.49024383 0.44251361
4.47964373 4.52399783 7.74443702
0.08402076 15.02295100 1.62753483
7.15320767 4.43466903 6.51668903
1.40351424 4.39962061 1.68859705
2.01955291 15.04571368 1.14554108
0.41358938 15.71019947 7.79736273
7.15245171 4.40205243 1.09545267
1.40960318 4.44894997 7.09170267
7.18104710 15.76870324 5.59545171
3.93613476 15.04714207 1.65746442
3.32383621 4.42847298 6.51241027
5.23732868 4.40756341 1.68707680
5.83186853 15.05325075 1.13823612
3.32024774 4.40366090 1.09741942
5.24008096 4.43882076 7.09225385
3.31338765 19.12731167 7.15415336
3.40124441 17.41177010 7.02811440
6.05795382 17.19129438 7.75318247
2.31058565 17.23696487 4.10476373
4.18238779 17.23411035 9.52481428
1.05901069 16.89398810 6.12199754
3.29332451 20.09101284 7.20320854
4.37362252 17.37682323 5.30418225
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2355
Maximum index for augmentation-charges 4216 (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) : 0.2101709E+04 (-0.1160296E+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 = 23585.09025907
-Hartree energ DENC = -37761.12749128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05561008
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01606476
eigenvalues EBANDS = -532.41239769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.70939783 eV
energy without entropy = 2101.69333306 energy(sigma->0) = 2101.70404291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2240190E+04 (-0.2150717E+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 = 23585.09025907
-Hartree energ DENC = -37761.12749128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05561008
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02003338
eigenvalues EBANDS = -2772.56584145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.48014408 eV
energy without entropy = -138.46011070 energy(sigma->0) = -138.47346629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3264377E+03 (-0.3219538E+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 = 23585.09025907
-Hartree energ DENC = -37761.12749128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05561008
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02726008
eigenvalues EBANDS = -3098.99632458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.91785391 eV
energy without entropy = -464.89059383 energy(sigma->0) = -464.90876722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1286651E+02 (-0.1281923E+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 = 23585.09025907
-Hartree energ DENC = -37761.12749128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05561008
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02657892
eigenvalues EBANDS = -3111.86351598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.78436414 eV
energy without entropy = -477.75778522 energy(sigma->0) = -477.77550450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4781315E+00 (-0.4778690E+00)
number of electron 326.0000104 magnetization
augmentation part 12.2263089 magnetization
Broyden mixing:
rms(total) = 0.42858E+01 rms(broyden)= 0.42823E+01
rms(prec ) = 0.44796E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -37761.12749128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05561008
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02663173
eigenvalues EBANDS = -3112.34159463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.26249560 eV
energy without entropy = -478.23586387 energy(sigma->0) = -478.25361836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2978124E+02 (-0.1471057E+02)
number of electron 326.0000105 magnetization
augmentation part 9.3824853 magnetization
Broyden mixing:
rms(total) = 0.27048E+01 rms(broyden)= 0.27026E+01
rms(prec ) = 0.27581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38170.44174999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50512006
PAW double counting = 19901.79144962 -19232.89550713
entropy T*S EENTRO = 0.04588640
eigenvalues EBANDS = -2693.45858285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.48125061 eV
energy without entropy = -448.52713701 energy(sigma->0) = -448.49654607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2474381E+01 (-0.2458189E+01)
number of electron 326.0000109 magnetization
augmentation part 9.0007994 magnetization
Broyden mixing:
rms(total) = 0.12388E+01 rms(broyden)= 0.12380E+01
rms(prec ) = 0.12742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
0.9595 1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38215.23949173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38157568
PAW double counting = 26843.03444041 -26174.03748400
entropy T*S EENTRO = -0.07461821
eigenvalues EBANDS = -2650.04342525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00686982 eV
energy without entropy = -445.93225161 energy(sigma->0) = -445.98199709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5607662E+00 (-0.1197584E+01)
number of electron 326.0000107 magnetization
augmentation part 9.0211737 magnetization
Broyden mixing:
rms(total) = 0.82059E+00 rms(broyden)= 0.81891E+00
rms(prec ) = 0.87870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
1.3965 1.2238 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38222.13185320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70980759
PAW double counting = 30923.25368698 -30253.78489921
entropy T*S EENTRO = 0.00351810
eigenvalues EBANDS = -2646.59002960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.56763606 eV
energy without entropy = -446.57115416 energy(sigma->0) = -446.56880876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.8420117E+00 (-0.6332623E+00)
number of electron 326.0000110 magnetization
augmentation part 9.4869267 magnetization
Broyden mixing:
rms(total) = 0.72850E+00 rms(broyden)= 0.72339E+00
rms(prec ) = 0.83406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.2790 0.9458 0.9458 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38240.90098635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.20372617
PAW double counting = 32831.47294360 -32161.83308863
entropy T*S EENTRO = -0.02453597
eigenvalues EBANDS = -2628.61581643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72562433 eV
energy without entropy = -445.70108836 energy(sigma->0) = -445.71744568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.3617060E+00 (-0.7183093E+00)
number of electron 326.0000104 magnetization
augmentation part 9.0763200 magnetization
Broyden mixing:
rms(total) = 0.50741E+00 rms(broyden)= 0.50011E+00
rms(prec ) = 0.56602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
2.3503 1.0084 1.0084 0.7213 0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38275.00335618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30184321
PAW double counting = 34975.32815096 -34305.98947953
entropy T*S EENTRO = 0.00367756
eigenvalues EBANDS = -2597.70029968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08733037 eV
energy without entropy = -446.09100793 energy(sigma->0) = -446.08855623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4097423E+00 (-0.4277305E-01)
number of electron 326.0000105 magnetization
augmentation part 9.0345568 magnetization
Broyden mixing:
rms(total) = 0.44594E+00 rms(broyden)= 0.44572E+00
rms(prec ) = 0.51141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
2.3662 1.2039 1.0318 0.7255 0.7255 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38280.49247694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66679770
PAW double counting = 35090.64635268 -34421.23002662
entropy T*S EENTRO = 0.01587463
eigenvalues EBANDS = -2592.25624283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67758810 eV
energy without entropy = -445.69346273 energy(sigma->0) = -445.68287964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.2418073E+00 (-0.1823928E+00)
number of electron 326.0000108 magnetization
augmentation part 9.2187968 magnetization
Broyden mixing:
rms(total) = 0.15068E+00 rms(broyden)= 0.14486E+00
rms(prec ) = 0.16274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
2.3862 1.4262 0.8719 0.8719 0.5924 0.5924 0.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38281.48287713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61300956
PAW double counting = 34904.30825486 -34234.74518300
entropy T*S EENTRO = -0.06452024
eigenvalues EBANDS = -2591.03659817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43578085 eV
energy without entropy = -445.37126061 energy(sigma->0) = -445.41427410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1918546E-01 (-0.1179571E-01)
number of electron 326.0000107 magnetization
augmentation part 9.1755411 magnetization
Broyden mixing:
rms(total) = 0.82992E-01 rms(broyden)= 0.82547E-01
rms(prec ) = 0.91120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
2.3841 1.5299 0.8612 0.8612 0.4076 0.4076 0.4722 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38281.25121864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67287191
PAW double counting = 34885.31445327 -34215.75941757
entropy T*S EENTRO = -0.03460115
eigenvalues EBANDS = -2591.36918742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45496631 eV
energy without entropy = -445.42036516 energy(sigma->0) = -445.44343259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8390693E-02 (-0.1877814E-02)
number of electron 326.0000108 magnetization
augmentation part 9.2363885 magnetization
Broyden mixing:
rms(total) = 0.15123E+00 rms(broyden)= 0.15040E+00
rms(prec ) = 0.16849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.3974 2.3974 0.9133 0.9133 0.9389 0.9389 0.6236 0.3699 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38281.97752095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68272614
PAW double counting = 34846.46384702 -34176.89149291
entropy T*S EENTRO = -0.06492053
eigenvalues EBANDS = -2590.64812905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46335700 eV
energy without entropy = -445.39843647 energy(sigma->0) = -445.44171683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1467414E-02 (-0.1406673E-02)
number of electron 326.0000108 magnetization
augmentation part 9.2356310 magnetization
Broyden mixing:
rms(total) = 0.14347E+00 rms(broyden)= 0.14341E+00
rms(prec ) = 0.16380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
2.7156 2.4132 0.8160 0.8160 0.9870 0.9870 0.9135 0.7617 0.3664 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38283.64114334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79364391
PAW double counting = 34748.02998051 -34078.46079045
entropy T*S EENTRO = -0.06481699
eigenvalues EBANDS = -2589.09383133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46482442 eV
energy without entropy = -445.40000743 energy(sigma->0) = -445.44321876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1363720E-01 (-0.6830121E-02)
number of electron 326.0000106 magnetization
augmentation part 9.1423381 magnetization
Broyden mixing:
rms(total) = 0.16083E+00 rms(broyden)= 0.15891E+00
rms(prec ) = 0.18074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
2.8479 2.5200 0.7825 0.7825 0.9922 0.9922 0.7951 0.7951 0.5582 0.3775
0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.52349786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94318025
PAW double counting = 34758.58692618 -34089.03869264
entropy T*S EENTRO = -0.02000398
eigenvalues EBANDS = -2588.39850685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47846162 eV
energy without entropy = -445.45845764 energy(sigma->0) = -445.47179362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1995819E-01 (-0.1309667E-02)
number of electron 326.0000106 magnetization
augmentation part 9.1756075 magnetization
Broyden mixing:
rms(total) = 0.63634E-01 rms(broyden)= 0.63514E-01
rms(prec ) = 0.70395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
2.7778 2.5485 0.7542 0.7542 0.9789 0.9789 0.7652 0.7652 0.6239 0.6239
0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.16457433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89432982
PAW double counting = 34714.83128264 -34045.26032372
entropy T*S EENTRO = -0.03655687
eigenvalues EBANDS = -2588.69479425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45850343 eV
energy without entropy = -445.42194656 energy(sigma->0) = -445.44631780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1033839E-04 (-0.5547239E-03)
number of electron 326.0000107 magnetization
augmentation part 9.1865915 magnetization
Broyden mixing:
rms(total) = 0.40107E-01 rms(broyden)= 0.40045E-01
rms(prec ) = 0.44675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
2.7902 2.5173 0.8296 0.8296 0.7861 0.7861 0.9666 0.9348 0.9348 0.7439
0.3746 0.3746 0.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.05951620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88245124
PAW double counting = 34705.47893903 -34035.90096201
entropy T*S EENTRO = -0.04004531
eigenvalues EBANDS = -2588.79151380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45851376 eV
energy without entropy = -445.41846845 energy(sigma->0) = -445.44516533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1555943E-02 (-0.3882769E-04)
number of electron 326.0000107 magnetization
augmentation part 9.1815282 magnetization
Broyden mixing:
rms(total) = 0.48968E-01 rms(broyden)= 0.48964E-01
rms(prec ) = 0.55278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.7996 2.4240 1.1261 1.1261 1.2980 1.2980 0.8734 0.8734 0.9033 0.6965
0.6965 0.5939 0.3734 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.32480002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89836335
PAW double counting = 34706.27482072 -34036.70159971
entropy T*S EENTRO = -0.03775057
eigenvalues EBANDS = -2588.54123675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46006971 eV
energy without entropy = -445.42231914 energy(sigma->0) = -445.44748618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1007403E-02 (-0.3647821E-03)
number of electron 326.0000107 magnetization
augmentation part 9.2018783 magnetization
Broyden mixing:
rms(total) = 0.16044E-01 rms(broyden)= 0.15241E-01
rms(prec ) = 0.17679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
2.6892 2.2669 2.2669 1.0188 1.0188 0.8851 0.8851 1.0101 1.0101 0.7343
0.7343 0.6993 0.5573 0.3734 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.40849290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88839870
PAW double counting = 34682.63228435 -34013.05065607
entropy T*S EENTRO = -0.04900785
eigenvalues EBANDS = -2588.44573661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46107711 eV
energy without entropy = -445.41206926 energy(sigma->0) = -445.44474116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1637363E-02 (-0.1114681E-03)
number of electron 326.0000107 magnetization
augmentation part 9.2067961 magnetization
Broyden mixing:
rms(total) = 0.28847E-01 rms(broyden)= 0.28777E-01
rms(prec ) = 0.32605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
2.5653 2.3777 2.3777 1.0243 1.0243 0.8924 0.8924 1.0020 1.0020 0.6852
0.6852 0.3734 0.3734 0.6457 0.6457 0.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.34166804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88430304
PAW double counting = 34678.49087820 -34008.90697821
entropy T*S EENTRO = -0.05093654
eigenvalues EBANDS = -2588.51044620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46271447 eV
energy without entropy = -445.41177794 energy(sigma->0) = -445.44573563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2458289E-03 (-0.2123961E-04)
number of electron 326.0000107 magnetization
augmentation part 9.2077768 magnetization
Broyden mixing:
rms(total) = 0.29798E-01 rms(broyden)= 0.29794E-01
rms(prec ) = 0.33861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
2.6042 2.2232 2.2232 1.0922 1.0922 0.8330 0.8330 1.0541 1.0541 0.7929
0.7929 0.7393 0.7393 0.7280 0.5713 0.3735 0.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.25827079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88020834
PAW double counting = 34681.87562100 -34012.29070249
entropy T*S EENTRO = -0.05108249
eigenvalues EBANDS = -2588.59086714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46296030 eV
energy without entropy = -445.41187781 energy(sigma->0) = -445.44593280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3027214E-03 (-0.1310775E-04)
number of electron 326.0000107 magnetization
augmentation part 9.2064619 magnetization
Broyden mixing:
rms(total) = 0.24528E-01 rms(broyden)= 0.24526E-01
rms(prec ) = 0.28091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
3.0018 2.4096 2.4096 1.3026 1.3026 1.1720 1.1720 0.9011 0.9011 0.8500
0.8500 0.7643 0.7643 0.7065 0.7065 0.3735 0.3735 0.5602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.19016382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87947623
PAW double counting = 34687.08729284 -34017.50215316
entropy T*S EENTRO = -0.05030826
eigenvalues EBANDS = -2588.65954014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46326302 eV
energy without entropy = -445.41295477 energy(sigma->0) = -445.44649360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1300277E-02 (-0.5112062E-04)
number of electron 326.0000107 magnetization
augmentation part 9.1997110 magnetization
Broyden mixing:
rms(total) = 0.40056E-02 rms(broyden)= 0.35006E-02
rms(prec ) = 0.41392E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
4.1853 2.5701 1.9849 1.9849 1.2359 1.2359 0.9089 0.9089 1.1081 1.1081
0.8548 0.8548 0.7480 0.7480 0.3735 0.3735 0.7153 0.7153 0.5597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.17379859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88984015
PAW double counting = 34688.82939880 -34019.24544201
entropy T*S EENTRO = -0.04659621
eigenvalues EBANDS = -2588.69009872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46456330 eV
energy without entropy = -445.41796710 energy(sigma->0) = -445.44903123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7976619E-03 (-0.2294989E-04)
number of electron 326.0000107 magnetization
augmentation part 9.1985733 magnetization
Broyden mixing:
rms(total) = 0.28112E-02 rms(broyden)= 0.27474E-02
rms(prec ) = 0.29000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
4.5472 2.4061 2.0451 2.0451 1.2479 1.2479 0.9192 0.9192 1.1672 1.1672
0.8853 0.8853 0.3735 0.3735 0.7288 0.7288 0.6852 0.6852 0.7001 0.5650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.15745808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89526192
PAW double counting = 34691.36847906 -34021.78643972
entropy T*S EENTRO = -0.04614027
eigenvalues EBANDS = -2588.71119716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46536096 eV
energy without entropy = -445.41922070 energy(sigma->0) = -445.44998087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1610698E-03 (-0.2904929E-05)
number of electron 326.0000107 magnetization
augmentation part 9.1968351 magnetization
Broyden mixing:
rms(total) = 0.54643E-02 rms(broyden)= 0.54371E-02
rms(prec ) = 0.60415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
4.8775 2.5877 2.3521 1.3298 1.3298 1.4699 1.4699 0.9294 0.9294 1.0972
1.0972 1.0458 0.8390 0.8390 0.3735 0.3735 0.7588 0.7588 0.7421 0.7421
0.5600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.14180010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89902239
PAW double counting = 34693.30483772 -34023.72362499
entropy T*S EENTRO = -0.04526754
eigenvalues EBANDS = -2588.73082279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46552203 eV
energy without entropy = -445.42025450 energy(sigma->0) = -445.45043285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1273573E-03 (-0.5859570E-05)
number of electron 326.0000107 magnetization
augmentation part 9.1984085 magnetization
Broyden mixing:
rms(total) = 0.15634E-02 rms(broyden)= 0.15005E-02
rms(prec ) = 0.17354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
6.3948 2.7645 2.4573 1.7614 1.3492 1.3492 1.3438 1.3438 0.9269 0.9269
0.9320 0.9320 0.8509 0.8509 0.3735 0.3735 0.7252 0.7252 0.8026 0.7709
0.7709 0.5607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38284.06154527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89709154
PAW double counting = 34692.61919056 -34023.03767157
entropy T*S EENTRO = -0.04641643
eigenvalues EBANDS = -2588.80843150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46564939 eV
energy without entropy = -445.41923296 energy(sigma->0) = -445.45017725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.8396044E-04 (-0.1433318E-05)
number of electron 326.0000107 magnetization
augmentation part 9.1974962 magnetization
Broyden mixing:
rms(total) = 0.14362E-02 rms(broyden)= 0.14263E-02
rms(prec ) = 0.16001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
6.9085 2.8232 2.3729 1.9568 1.3417 1.3417 1.3709 1.3709 0.9327 0.9327
0.9721 0.9721 1.1005 0.8365 0.8365 0.3735 0.3735 0.7675 0.7675 0.7407
0.7407 0.6999 0.5604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38283.98141182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89586867
PAW double counting = 34693.92473934 -34024.34328924
entropy T*S EENTRO = -0.04590148
eigenvalues EBANDS = -2588.88787209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46573335 eV
energy without entropy = -445.41983187 energy(sigma->0) = -445.45043286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2677037E-04 (-0.5582976E-06)
number of electron 326.0000107 magnetization
augmentation part 9.1976931 magnetization
Broyden mixing:
rms(total) = 0.85313E-03 rms(broyden)= 0.85296E-03
rms(prec ) = 0.96658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
7.1568 2.7707 2.1267 2.1267 1.3217 1.3217 1.4808 1.3466 1.3466 0.9354
0.9354 1.0381 1.0381 0.8522 0.8522 0.3735 0.3735 0.7567 0.7567 0.7886
0.7886 0.7304 0.7304 0.5604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38283.93205887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89483769
PAW double counting = 34693.15684932 -34023.57549600
entropy T*S EENTRO = -0.04599772
eigenvalues EBANDS = -2588.93602782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46576012 eV
energy without entropy = -445.41976240 energy(sigma->0) = -445.45042755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1983413E-04 (-0.4311513E-06)
number of electron 326.0000107 magnetization
augmentation part 9.1984385 magnetization
Broyden mixing:
rms(total) = 0.15047E-02 rms(broyden)= 0.14907E-02
rms(prec ) = 0.16956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
7.3443 2.8361 2.3630 2.0593 2.0593 1.3418 1.3418 1.2015 1.2015 0.9343
0.9343 1.2328 0.9792 0.9792 0.8417 0.8417 0.3735 0.3735 0.8476 0.8476
0.7430 0.7430 0.7351 0.7351 0.5604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38283.89538351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89409262
PAW double counting = 34691.83138308 -34022.24983191
entropy T*S EENTRO = -0.04640284
eigenvalues EBANDS = -2588.97177066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46577995 eV
energy without entropy = -445.41937711 energy(sigma->0) = -445.45031234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1258683E-04 (-0.1625125E-06)
number of electron 326.0000107 magnetization
augmentation part 9.1982807 magnetization
Broyden mixing:
rms(total) = 0.88949E-03 rms(broyden)= 0.88921E-03
rms(prec ) = 0.99877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
7.6076 3.1253 2.5430 2.5430 2.2903 1.3199 1.3199 1.3809 1.3809 0.9352
0.9352 1.0229 1.0229 0.8402 0.8402 0.9670 0.9670 0.3735 0.3735 0.8383
0.8383 0.7418 0.7418 0.7330 0.7330 0.5604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38283.85786178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89342827
PAW double counting = 34691.88237410 -34022.30062708
entropy T*S EENTRO = -0.04627833
eigenvalues EBANDS = -2589.00896100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46579254 eV
energy without entropy = -445.41951421 energy(sigma->0) = -445.45036643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1647161E-04 (-0.2391544E-06)
number of electron 326.0000107 magnetization
augmentation part 9.1977909 magnetization
Broyden mixing:
rms(total) = 0.82352E-03 rms(broyden)= 0.80952E-03
rms(prec ) = 0.92034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
7.7159 3.1245 2.3439 2.3439 1.3230 1.3230 1.8099 1.6503 1.6503 0.9341
0.9341 1.0631 1.0631 0.9056 0.9056 0.8483 0.8483 0.3735 0.3735 0.9664
0.7493 0.7493 0.8132 0.8132 0.7571 0.7571 0.5604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38283.80648055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89291084
PAW double counting = 34692.27405070 -34022.69240631
entropy T*S EENTRO = -0.04597903
eigenvalues EBANDS = -2589.06003795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46580901 eV
energy without entropy = -445.41982998 energy(sigma->0) = -445.45048267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1784694E-05 (-0.9950472E-07)
number of electron 326.0000107 magnetization
augmentation part 9.1977909 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23585.09025907
-Hartree energ DENC = -38283.80513969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89319030
PAW double counting = 34692.38269709 -34022.80116598
entropy T*S EENTRO = -0.04602009
eigenvalues EBANDS = -2589.06150570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46581080 eV
energy without entropy = -445.41979071 energy(sigma->0) = -445.45047077
--------------------------------------------------------------------------------------------------------
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 -89.7627 2 -89.7839 3 -89.7586 4 -89.7565 5 -89.9298
6 -89.9256 7 -89.6203 8 -90.1040 9 -89.6216 10 -90.0949
11 -90.3567 12 -89.7264 13 -89.7591 14 -89.7410 15 -89.8128
16 -89.8529 17 -89.8147 18 -89.7453 19 -90.0969 20 -89.7518
21 -90.1066 22 -89.7547 23 -89.8107 24 -89.7636 25 -89.7588
26 -89.9637 27 -89.9118 28 -89.5908 29 -90.1093 30 -89.6122
31 -90.0971 32 -89.7413 33 -89.7624 34 -89.7369 35 -89.8102
36 -89.8021 37 -89.9904 38 -89.7615 39 -90.0906 40 -89.7778
41 -90.1048 42 -90.5038 43 -76.3096 44 -76.6658 45 -76.8917
46 -76.8887 47 -76.6325 48 -76.4109 49 -76.8877 50 -76.8916
51 -76.4609 52 -76.6607 53 -76.8812 54 -76.8891 55 -76.6659
56 -76.5869 57 -76.8930 58 -76.8838 59 -39.8586 60 -40.1959
61 -40.2234 62 -39.8513 63 -40.1933 64 -40.2272 65 -40.1980
66 -40.1957 67 -39.7974 68 -40.2060 69 -40.2231 70 -39.8343
71 -40.2234 72 -40.1915 73 -38.2013 74 -69.0163 75 -80.7935
76 -79.9129 77 -80.6073 78 -80.0900 79 -78.1907 80 -79.9873
E-fermi : -0.7905 XC(G=0): -5.5328 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1412 2.00000
2 -24.6257 2.00000
3 -24.5268 2.00000
4 -23.8558 2.00000
5 -23.3971 2.00000
6 -22.5154 2.00000
7 -21.6261 2.00000
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10 -21.0972 2.00000
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14 -20.8964 2.00000
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17 -20.6794 2.00000
18 -20.6578 2.00000
19 -20.6197 2.00000
20 -20.5972 2.00000
21 -20.3488 2.00000
22 -20.2986 2.00000
23 -15.5106 2.00000
24 -12.2674 2.00000
25 -11.5849 2.00000
26 -11.2687 2.00000
27 -11.1936 2.00000
28 -10.8560 2.00000
29 -10.8147 2.00000
30 -10.6400 2.00000
31 -10.5193 2.00000
32 -10.3259 2.00000
33 -10.3089 2.00000
34 -10.2056 2.00000
35 -10.1994 2.00000
36 -10.0975 2.00000
37 -10.0677 2.00000
38 -9.9789 2.00000
39 -9.9586 2.00000
40 -9.9366 2.00000
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42 -9.5601 2.00000
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44 -9.5205 2.00000
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48 -9.0727 2.00000
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50 -8.7595 2.00000
51 -8.7395 2.00000
52 -8.6155 2.00000
53 -8.5629 2.00000
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55 -8.2635 2.00000
56 -8.0228 2.00000
57 -7.8697 2.00000
58 -7.8465 2.00000
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60 -7.6912 2.00000
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63 -7.4935 2.00000
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66 -7.0129 2.00000
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74 -6.6262 2.00000
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76 -6.4359 2.00000
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78 -6.2466 2.00000
79 -6.2048 2.00000
80 -6.1370 2.00000
81 -5.8716 2.00000
82 -5.7538 2.00000
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84 -5.6681 2.00000
85 -5.6625 2.00000
86 -5.6229 2.00000
87 -5.6200 2.00000
88 -5.5185 2.00000
89 -5.4902 2.00000
90 -5.4014 2.00000
91 -5.3831 2.00000
92 -5.2215 2.00000
93 -5.0855 2.00000
94 -5.0442 2.00000
95 -4.9726 2.00000
96 -4.9277 2.00000
97 -4.9219 2.00000
98 -4.9095 2.00000
99 -4.9055 2.00000
100 -4.8469 2.00000
101 -4.7227 2.00000
102 -4.6826 2.00000
103 -4.6402 2.00000
104 -4.6208 2.00000
105 -4.5938 2.00000
106 -4.5449 2.00000
107 -4.5374 2.00000
108 -4.5321 2.00000
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112 -4.3487 2.00000
113 -4.3404 2.00000
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115 -4.2529 2.00000
116 -4.1265 2.00000
117 -4.1122 2.00000
118 -4.0418 2.00000
119 -4.0269 2.00000
120 -4.0046 2.00000
121 -4.0021 2.00000
122 -3.9873 2.00000
123 -3.9345 2.00000
124 -3.8040 2.00000
125 -3.6797 2.00000
126 -3.6279 2.00000
127 -3.6139 2.00000
128 -3.6031 2.00000
129 -3.5159 2.00000
130 -3.4754 2.00000
131 -3.4444 2.00000
132 -3.4038 2.00000
133 -3.3818 2.00000
134 -3.3527 2.00000
135 -3.2980 2.00000
136 -3.0984 2.00000
137 -3.0631 2.00000
138 -2.5584 2.00000
139 -2.5369 2.00000
140 -2.4984 2.00000
141 -2.3728 2.00000
142 -2.3604 2.00000
143 -2.3544 2.00000
144 -2.2818 2.00000
145 -2.2464 2.00000
146 -2.2376 2.00000
147 -2.2339 2.00000
148 -2.1986 2.00000
149 -2.1526 2.00000
150 -2.1484 2.00000
151 -2.1256 2.00000
152 -2.0761 2.00000
153 -1.9778 2.00000
154 -1.9521 2.00000
155 -1.8729 2.00000
156 -1.8586 2.00000
157 -1.7080 2.00000
158 -1.6581 2.00000
159 -1.5461 2.00000
160 -1.3563 2.00047
161 -1.0763 2.06134
162 -0.8692 1.61240
163 -0.7503 0.66698
164 -0.5526 -0.07051
165 0.4007 -0.00000
166 0.7224 -0.00000
167 0.7265 -0.00000
168 0.7920 -0.00000
169 0.7970 -0.00000
170 0.8054 -0.00000
171 0.9823 -0.00000
172 1.0037 -0.00000
173 1.0440 -0.00000
174 1.0814 -0.00000
175 1.1353 -0.00000
176 1.2914 -0.00000
177 1.3097 -0.00000
178 1.4581 -0.00000
179 1.6625 -0.00000
180 1.6798 -0.00000
181 1.7931 -0.00000
182 1.8009 -0.00000
183 2.1578 -0.00000
184 2.1695 -0.00000
185 2.2316 -0.00000
186 2.3111 -0.00000
187 2.3449 -0.00000
188 2.3762 -0.00000
189 2.4892 -0.00000
190 2.5322 -0.00000
191 2.5556 -0.00000
192 2.5798 -0.00000
193 2.6055 -0.00000
194 2.6552 -0.00000
195 2.6682 -0.00000
196 2.8997 -0.00000
197 2.9074 -0.00000
198 2.9591 -0.00000
199 3.0706 -0.00000
200 3.2104 -0.00000
201 3.2525 -0.00000
202 3.2751 -0.00000
203 3.2830 -0.00000
204 3.3095 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1401 2.00000
2 -24.6249 2.00000
3 -24.5274 2.00000
4 -23.8548 2.00000
5 -23.3965 2.00000
6 -22.5144 2.00000
7 -21.4692 2.00000
8 -21.4676 2.00000
9 -21.4357 2.00000
10 -21.4345 2.00000
11 -21.3152 2.00000
12 -21.2981 2.00000
13 -20.7776 2.00000
14 -20.7764 2.00000
15 -20.7558 2.00000
16 -20.7386 2.00000
17 -20.7358 2.00000
18 -20.6902 2.00000
19 -20.6175 2.00000
20 -20.4907 2.00000
21 -20.4782 2.00000
22 -20.3202 2.00000
23 -15.5097 2.00000
24 -11.7398 2.00000
25 -11.7324 2.00000
26 -11.1125 2.00000
27 -11.0924 2.00000
28 -10.8793 2.00000
29 -10.8464 2.00000
30 -10.7356 2.00000
31 -10.7215 2.00000
32 -10.6360 2.00000
33 -10.5295 2.00000
34 -10.4378 2.00000
35 -10.4137 2.00000
36 -10.2502 2.00000
37 -10.2060 2.00000
38 -10.1891 2.00000
39 -10.1465 2.00000
40 -9.6467 2.00000
41 -9.6109 2.00000
42 -9.5743 2.00000
43 -9.4837 2.00000
44 -9.4619 2.00000
45 -9.3330 2.00000
46 -9.3075 2.00000
47 -9.3028 2.00000
48 -9.2280 2.00000
49 -9.1630 2.00000
50 -8.6150 2.00000
51 -8.5723 2.00000
52 -8.5430 2.00000
53 -8.3658 2.00000
54 -8.3570 2.00000
55 -8.2764 2.00000
56 -8.1879 2.00000
57 -7.9625 2.00000
58 -7.7675 2.00000
59 -7.6478 2.00000
60 -7.4525 2.00000
61 -7.4450 2.00000
62 -7.3707 2.00000
63 -7.3389 2.00000
64 -7.2720 2.00000
65 -7.1186 2.00000
66 -7.0839 2.00000
67 -6.8075 2.00000
68 -6.7835 2.00000
69 -6.7311 2.00000
70 -6.6179 2.00000
71 -6.5562 2.00000
72 -6.4898 2.00000
73 -6.4011 2.00000
74 -6.2889 2.00000
75 -6.2610 2.00000
76 -5.9941 2.00000
77 -5.9288 2.00000
78 -5.8823 2.00000
79 -5.8395 2.00000
80 -5.7838 2.00000
81 -5.7727 2.00000
82 -5.7252 2.00000
83 -5.7061 2.00000
84 -5.6132 2.00000
85 -5.5859 2.00000
86 -5.5184 2.00000
87 -5.3853 2.00000
88 -5.3739 2.00000
89 -5.3328 2.00000
90 -5.2940 2.00000
91 -5.2813 2.00000
92 -5.2701 2.00000
93 -5.2230 2.00000
94 -5.1112 2.00000
95 -5.1073 2.00000
96 -5.0777 2.00000
97 -5.0088 2.00000
98 -4.9131 2.00000
99 -4.9010 2.00000
100 -4.8720 2.00000
101 -4.8524 2.00000
102 -4.8188 2.00000
103 -4.8072 2.00000
104 -4.7784 2.00000
105 -4.6878 2.00000
106 -4.6172 2.00000
107 -4.5931 2.00000
108 -4.5721 2.00000
109 -4.5100 2.00000
110 -4.4312 2.00000
111 -4.4182 2.00000
112 -4.4077 2.00000
113 -4.3126 2.00000
114 -4.2816 2.00000
115 -4.2715 2.00000
116 -4.2121 2.00000
117 -4.1782 2.00000
118 -4.1200 2.00000
119 -4.1117 2.00000
120 -4.0844 2.00000
121 -3.9905 2.00000
122 -3.9658 2.00000
123 -3.9182 2.00000
124 -3.8664 2.00000
125 -3.8202 2.00000
126 -3.7839 2.00000
127 -3.7567 2.00000
128 -3.7191 2.00000
129 -3.7099 2.00000
130 -3.5736 2.00000
131 -3.5463 2.00000
132 -3.4428 2.00000
133 -3.3138 2.00000
134 -3.2994 2.00000
135 -3.2695 2.00000
136 -3.2406 2.00000
137 -3.1629 2.00000
138 -3.1468 2.00000
139 -3.0096 2.00000
140 -2.9889 2.00000
141 -2.9669 2.00000
142 -2.9264 2.00000
143 -2.8081 2.00000
144 -2.7912 2.00000
145 -2.5700 2.00000
146 -2.5267 2.00000
147 -2.3630 2.00000
148 -2.3531 2.00000
149 -2.3077 2.00000
150 -2.2414 2.00000
151 -2.2359 2.00000
152 -2.1294 2.00000
153 -2.1186 2.00000
154 -2.0612 2.00000
155 -2.0358 2.00000
156 -1.9472 2.00000
157 -1.9404 2.00000
158 -1.8278 2.00000
159 -1.8146 2.00000
160 -1.7594 2.00000
161 -1.7224 2.00000
162 -1.6036 2.00000
163 -1.5972 2.00000
164 -0.7539 0.69617
165 0.4654 -0.00000
166 0.4807 -0.00000
167 0.9409 -0.00000
168 0.9438 -0.00000
169 1.6064 -0.00000
170 1.6481 -0.00000
171 1.7111 -0.00000
172 1.7173 -0.00000
173 1.7312 -0.00000
174 1.7503 -0.00000
175 1.8743 -0.00000
176 1.8938 -0.00000
177 2.0777 -0.00000
178 2.0968 -0.00000
179 2.2779 -0.00000
180 2.2933 -0.00000
181 2.3392 -0.00000
182 2.3567 -0.00000
183 2.4546 -0.00000
184 2.4643 -0.00000
185 2.4688 -0.00000
186 2.4857 -0.00000
187 2.5016 -0.00000
188 2.5211 -0.00000
189 2.6917 -0.00000
190 2.7015 -0.00000
191 2.7316 -0.00000
192 2.7440 -0.00000
193 2.9038 -0.00000
194 2.9391 -0.00000
195 3.4119 -0.00000
196 3.4277 -0.00000
197 3.5002 -0.00000
198 3.5205 -0.00000
199 3.5780 -0.00000
200 3.5989 -0.00000
201 3.6124 -0.00000
202 3.6242 -0.00000
203 3.7117 -0.00000
204 3.7658 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1407 2.00000
2 -24.6253 2.00000
3 -24.5264 2.00000
4 -23.8553 2.00000
5 -23.3966 2.00000
6 -22.5149 2.00000
7 -21.6097 2.00000
8 -21.5998 2.00000
9 -21.4810 2.00000
10 -21.0965 2.00000
11 -21.0952 2.00000
12 -21.0935 2.00000
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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 29733.21125-35421.63552 29273.44867 91.64296 40.17394 82.61449
Hartree 34122.87140-29067.34521 33228.34715 34.94247 48.43834 64.47145
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Total -5.4682104 -18.8352308 -16.8002573 -1.8097759 -0.7601369 -0.6464905
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VOLUME and BASIS-vectors are now :
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0.193E+02 -.286E+03 0.231E+02 -.409E+02 0.282E+03 0.454E+01 0.217E+02 0.374E+01 -.276E+02 -.162E-02 0.962E-02 0.336E-02
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0.258E+02 0.627E+03 0.502E+02 -.494E+02 -.648E+03 -.566E+02 0.236E+02 0.211E+02 0.640E+01 0.140E-03 -.162E-02 -.130E-03
0.261E+02 0.627E+03 -.499E+02 -.498E+02 -.648E+03 0.564E+02 0.238E+02 0.210E+02 -.653E+01 0.138E-03 -.224E-02 -.223E-03
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0.261E+02 0.628E+03 0.507E+02 -.499E+02 -.649E+03 -.572E+02 0.238E+02 0.210E+02 0.650E+01 0.141E-03 -.219E-02 0.394E-03
0.261E+02 0.624E+03 -.505E+02 -.497E+02 -.645E+03 0.565E+02 0.236E+02 0.208E+02 -.604E+01 0.105E-03 -.155E-02 -.188E-05
0.400E+02 -.837E+02 0.321E+02 -.451E+02 0.846E+02 -.367E+02 0.508E+01 -.823E+00 0.449E+01 -.129E-03 0.100E-02 -.273E-03
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0.433E+02 -.865E+02 -.275E+02 -.485E+02 0.877E+02 0.319E+02 0.526E+01 -.119E+01 -.436E+01 -.416E-04 0.104E-02 -.123E-03
0.524E+02 -.105E+03 0.141E+02 -.578E+02 0.109E+03 -.184E+02 0.547E+01 -.439E+01 0.426E+01 0.407E-03 0.135E-02 -.266E-03
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0.369E+02 -.815E+02 0.301E+02 -.420E+02 0.823E+02 -.344E+02 0.510E+01 -.832E+00 0.434E+01 -.155E-03 0.112E-02 -.229E-03
-.413E+02 0.110E+03 -.309E+02 0.466E+02 -.111E+03 0.355E+02 -.528E+01 0.868E+00 -.467E+01 0.245E-04 -.274E-03 -.410E-05
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.529E+01 0.853E+00 0.471E+01 0.326E-04 -.389E-03 -.243E-04
0.345E+02 -.854E+02 -.320E+02 -.396E+02 0.864E+02 0.365E+02 0.505E+01 -.987E+00 -.445E+01 -.190E-03 0.101E-02 -.917E-04
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.838E+00 -.471E+01 0.464E-04 -.388E-03 0.642E-04
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.526E+01 0.826E+00 0.466E+01 0.462E-04 -.270E-03 -.469E-04
0.503E+01 -.485E+02 -.527E+01 -.489E+01 0.409E+02 0.491E+01 -.144E+00 0.755E+01 0.377E+00 0.303E-03 -.256E-02 -.406E-03
0.637E+02 -.566E+03 -.103E+03 -.709E+02 0.580E+03 0.106E+03 0.709E+01 -.136E+02 -.270E+01 0.336E-02 0.153E-02 -.235E-02
-.225E+03 -.796E+03 -.720E+02 0.269E+03 0.812E+03 0.621E+02 -.434E+02 -.162E+02 0.994E+01 -.858E-02 0.491E-02 -.505E-02
0.872E+02 -.815E+03 0.360E+03 -.964E+02 0.830E+03 -.403E+03 0.910E+01 -.147E+02 0.425E+02 0.539E-02 0.564E-02 0.869E-02
0.427E+02 -.801E+03 -.331E+03 -.549E+02 0.818E+03 0.375E+03 0.124E+02 -.170E+02 -.433E+02 -.372E-02 0.449E-02 -.117E-01
0.211E+03 -.743E+03 -.110E+02 -.245E+03 0.751E+03 0.228E+02 0.334E+02 -.752E+01 -.119E+02 0.825E-02 0.748E-02 0.476E-02
0.223E+02 -.813E+03 -.391E+02 -.233E+02 0.862E+03 0.416E+02 0.100E+01 -.492E+02 -.246E+01 0.810E-03 -.100E-01 -.143E-02
-.236E+03 -.790E+03 0.248E+03 0.260E+03 0.801E+03 -.256E+03 -.239E+02 -.108E+02 0.843E+01 -.837E-02 0.514E-02 0.194E-01
-----------------------------------------------------------------------------------------------
-.629E+02 0.593E+02 0.293E+02 -.114E-12 0.909E-12 0.114E-12 0.630E+02 -.594E+02 -.293E+02 -.117E-02 0.109E+00 0.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50762 7.78980 0.68372 -0.000282 0.015371 0.010752
6.51105 9.75677 4.82097 0.004035 -0.001897 0.006082
0.76074 7.78570 2.09284 -0.003512 0.010363 0.003382
0.76269 9.71488 3.44975 -0.008553 -0.002201 0.002832
6.57347 13.69808 4.74855 0.005493 -0.027107 -0.034535
0.80294 13.62932 3.33223 0.073347 -0.000145 0.023259
6.52790 11.62470 0.70243 0.001968 -0.000821 -0.025774
6.47837 5.81633 4.79247 0.000669 -0.002087 -0.004788
0.77020 11.62147 2.10273 0.010773 -0.017045 -0.013473
0.73023 5.79802 3.40268 -0.000432 0.007257 0.001650
2.64365 16.75872 5.60480 0.211727 0.085864 -0.052408
6.50959 7.79836 6.12207 0.001521 0.000501 0.003625
6.51671 9.72882 10.17477 -0.001383 -0.010130 -0.010463
0.76360 7.82687 7.52196 -0.000398 -0.015485 -0.016182
0.76766 9.81496 8.79748 0.001527 -0.037308 0.028144
6.51804 13.62255 10.28324 0.053470 0.013308 -0.010714
0.80156 13.74124 8.96046 -0.038701 -0.342161 0.082247
6.52102 11.74841 6.10014 -0.005408 -0.008336 0.015950
6.47871 5.79750 10.21578 0.001843 0.013239 0.000564
0.76649 11.82011 7.51672 -0.001732 -0.022780 0.026869
0.73310 5.82674 8.83029 -0.000303 0.000502 0.009275
2.67481 7.78650 0.68262 0.004811 0.006731 0.010829
2.67698 9.78314 4.82175 0.009118 -0.001250 -0.020880
4.58965 7.79415 2.09371 0.009274 0.002558 -0.003844
4.59530 9.72425 3.45171 0.022534 -0.013925 -0.002835
2.74021 13.72388 4.70300 0.006234 -0.067168 -0.027132
4.66758 13.63911 3.33454 -0.056062 0.017325 0.058963
2.69642 11.60263 0.73828 0.019614 -0.021190 -0.007318
2.64601 5.82078 4.79061 0.001745 -0.002972 -0.008298
4.62512 11.62858 2.09957 0.016922 0.008965 0.027118
4.56225 5.80445 3.40281 0.003878 0.009962 0.000603
2.67389 7.81167 6.11321 0.005215 -0.012456 0.019043
2.67888 9.72701 10.18166 0.012556 -0.004488 -0.012772
4.58880 7.80717 7.51556 0.007150 0.003494 -0.002653
4.59508 9.78163 8.80500 0.008845 -0.010300 0.023233
2.69504 13.58191 10.33135 0.033120 0.017499 -0.002132
4.58583 13.67032 8.93255 0.037887 0.046680 -0.013181
2.67793 11.78058 6.10156 0.009077 0.079055 -0.024041
2.64769 5.79586 10.21713 0.002604 -0.003691 -0.001703
4.59732 11.76446 7.50174 0.003913 0.021083 0.017948
4.56212 5.81418 8.82867 0.003363 -0.001232 0.004352
4.56667 16.71485 8.06819 -0.177751 0.012348 0.040247
2.81569 15.10276 5.56952 0.050092 0.145868 -0.010430
0.84760 14.93779 2.28388 -0.010874 -0.017351 -0.010931
2.56385 4.51899 5.86127 -0.002849 0.012706 0.013306
0.64596 4.48795 2.34189 0.002391 0.007703 -0.001715
2.79750 14.90922 0.51868 0.018629 0.002231 0.039265
1.08830 15.21307 8.30101 -0.171181 0.164906 -0.157361
2.56203 4.48963 0.44459 0.000136 -0.003521 0.004051
0.64798 4.54024 7.74148 0.000636 0.008107 -0.005555
6.61417 14.98770 5.77988 0.091814 0.042680 0.038792
4.71301 14.96056 2.30211 0.023757 -0.020731 -0.019719
6.39370 4.51459 5.86318 0.001838 0.001976 0.005477
4.47954 4.49558 2.34028 0.000989 0.009238 -0.001349
6.59479 14.94341 0.48354 0.005595 0.014391 0.005800
4.57481 15.07925 8.07756 0.015694 0.047433 0.033653
6.39462 4.49024 0.44251 0.004905 0.007193 -0.000843
4.47964 4.52400 7.74444 0.002011 0.002830 -0.002710
0.08402 15.02295 1.62753 -0.029901 0.032427 -0.019326
7.15321 4.43467 6.51669 0.001499 -0.005382 -0.000084
1.40351 4.39962 1.68860 0.001620 -0.001662 0.003719
2.01955 15.04571 1.14554 -0.011024 0.017607 0.027165
0.41359 15.71020 7.79736 0.114322 0.079860 -0.042080
7.15245 4.40205 1.09545 -0.000857 -0.004674 -0.001618
1.40960 4.44895 7.09170 0.000756 0.003442 0.002270
7.18105 15.76870 5.59545 -0.029083 0.056687 0.017778
3.93613 15.04714 1.65746 0.005194 0.017359 -0.001812
3.32384 4.42847 6.51241 0.002098 0.007315 -0.000299
5.23733 4.40756 1.68708 -0.001884 -0.004021 0.004461
5.83187 15.05325 1.13824 -0.003135 0.018180 0.011157
3.32025 4.40366 1.09742 -0.000792 -0.005570 -0.001317
5.24008 4.43882 7.09225 0.001682 -0.005948 0.002610
3.31339 19.12731 7.15415 -0.010034 -0.039540 0.015039
3.40124 17.41177 7.02811 -0.194662 0.199293 0.167385
6.05795 17.19129 7.75318 -0.048564 -0.025377 0.045136
2.31059 17.23696 4.10476 -0.105148 0.085186 -0.110960
4.18239 17.23411 9.52481 0.116113 -0.066584 0.192320
1.05901 16.89399 6.12200 0.134122 -0.062647 -0.094682
3.29332 20.09101 7.20321 -0.017162 0.103720 0.018872
4.37362 17.37682 5.30418 -0.248459 -0.571261 -0.287305
-----------------------------------------------------------------------------------
total drift: 0.049927 0.018944 0.048507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4658107981 eV
energy without entropy= -445.4197907071 energy(sigma->0) = -445.45047077
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.928 0.061 1.712
3 0.724 0.924 0.057 1.706
4 0.723 0.933 0.062 1.718
5 0.706 0.922 0.165 1.793
6 0.711 0.921 0.153 1.786
7 0.726 0.938 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.148 1.771
11 0.597 0.895 0.464 1.956
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.711 0.926 0.152 1.789
17 0.707 0.930 0.172 1.809
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.771
20 0.727 0.912 0.054 1.694
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.923 0.056 1.704
25 0.723 0.932 0.062 1.717
26 0.704 0.916 0.176 1.796
27 0.713 0.919 0.152 1.784
28 0.726 0.944 0.060 1.730
29 0.706 0.914 0.148 1.769
30 0.726 0.940 0.059 1.725
31 0.706 0.916 0.148 1.770
32 0.725 0.924 0.057 1.706
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.710 0.935 0.154 1.799
37 0.704 0.918 0.168 1.789
38 0.726 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.699
41 0.706 0.915 0.148 1.769
42 0.628 0.955 0.487 2.070
43 1.237 2.968 0.005 4.210
44 1.248 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.938 0.009 4.194
48 1.248 2.942 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.248 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.972 0.005 4.213
57 1.247 2.931 0.009 4.188
58 1.247 2.932 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 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.007 0.001 0.143
74 1.030 2.020 0.007 3.057
75 1.474 3.749 0.006 5.229
76 1.474 3.753 0.006 5.232
77 1.475 3.748 0.006 5.229
78 1.471 3.750 0.004 5.225
79 1.471 3.748 0.007 5.226
80 1.490 3.654 0.003 5.147
--------------------------------------------------
tot 61.83 110.33 5.02 177.18
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 800.362
User time (sec): 798.374
System time (sec): 1.988
Elapsed time (sec): 800.419
Maximum memory used (kb): 1595572.
Average memory used (kb): N/A
Minor page faults: 188988
Major page faults: 0
Voluntary context switches: 8589