iterations/neb0_image08_iter42_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 17:39:03
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 0.444- 12 2.35 4 2.35 25 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.33 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.439- 51 1.63 6 2.37 27 2.38 18 2.39
6 0.106 0.539 0.308- 44 1.67 26 2.35 9 2.36 5 2.37
7 0.851 0.459 0.066- 13 2.33 16 2.35 30 2.36 9 2.37
8 0.846 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 28 2.36 6 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.348 0.664 0.517- 76 1.65 78 1.68 80 1.73 43 1.75 74 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.33 35 2.35 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 33 2.36 13 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.544 0.822- 48 1.57 16 2.38 36 2.38 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.39 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38
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 2.35 24 2.36 23 2.36
26 0.358 0.542 0.432- 43 1.64 27 2.34 6 2.35 38 2.37
27 0.608 0.539 0.308- 52 1.67 26 2.34 30 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.40
30 0.602 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 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 14 2.37 34 2.37 29 2.40
33 0.350 0.384 0.940- 28 2.34 35 2.35 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 33 2.35 13 2.35 34 2.36 40 2.38
36 0.351 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.822- 56 1.62 36 2.38 16 2.38 40 2.38
38 0.351 0.466 0.561- 26 2.37 23 2.38 40 2.38 20 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.589 0.661 0.749- 75 1.60 77 1.60 56 1.65 74 1.70
43 0.370 0.595 0.516- 26 1.64 11 1.75
44 0.112 0.589 0.209- 59 1.01 6 1.67
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 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.123 0.603 0.781- 63 1.03 17 1.57
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 0.869 0.592 0.535- 66 0.99 5 1.63
52 0.615 0.591 0.212- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.598 0.596 0.747- 37 1.62 42 1.65
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.00 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.090 0.624 0.703- 48 1.03
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.944 0.623 0.523- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.00
73 0.434 0.753 0.661- 79 0.96
74 0.435 0.689 0.657- 42 1.70 11 1.77
75 0.784 0.679 0.718- 42 1.60
76 0.274 0.681 0.380- 11 1.65
77 0.554 0.679 0.889- 42 1.60
78 0.144 0.664 0.574- 11 1.68
79 0.436 0.791 0.658- 73 0.96
80 0.558 0.676 0.465- 11 1.73
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849337620 0.307613690 0.062953500
0.850027360 0.385108310 0.444450900
0.099244380 0.307418350 0.192734320
0.099423780 0.383394940 0.317894390
0.858297460 0.542032950 0.438532600
0.106236500 0.538519770 0.307668190
0.850566390 0.458531400 0.066036960
0.845542320 0.229692360 0.442147330
0.100596300 0.458823420 0.194094570
0.095354770 0.228971180 0.313773190
0.348080170 0.663791580 0.517317670
0.849657480 0.307963330 0.565024170
0.849786610 0.384122990 0.938828250
0.099628170 0.309114800 0.694081600
0.100376040 0.387706000 0.812700660
0.850782250 0.537236560 0.950823950
0.101605820 0.543824920 0.822188860
0.850827470 0.463944000 0.561722260
0.845543370 0.228975150 0.942608640
0.100365880 0.466730340 0.691750830
0.095715400 0.230053320 0.815004320
0.349176850 0.307693740 0.062928470
0.349201820 0.386333700 0.444663430
0.599234490 0.307729380 0.192585340
0.599823030 0.383626260 0.318524250
0.357946220 0.541643200 0.432071810
0.608200290 0.539365250 0.308218470
0.351726910 0.458460810 0.067903430
0.345420000 0.229640190 0.441927490
0.602365690 0.459383670 0.195448000
0.595543890 0.229331580 0.313862720
0.349085070 0.308339760 0.564437370
0.350209090 0.384377280 0.939520040
0.599192400 0.308416050 0.693551800
0.599638690 0.386381870 0.812767550
0.351137480 0.536795940 0.952565990
0.599576380 0.540680930 0.821506620
0.350588850 0.466098940 0.560760060
0.345772100 0.228951000 0.942707500
0.600184980 0.464742390 0.691497690
0.595561830 0.229681860 0.814710780
0.588965580 0.661194730 0.748979340
0.369516990 0.595076380 0.516360700
0.112085840 0.589331240 0.209098830
0.334679620 0.178232100 0.540658280
0.084320000 0.177278370 0.215935690
0.364343650 0.588783230 0.046923360
0.123159690 0.602965100 0.780581070
0.334492510 0.177488450 0.041081730
0.084601850 0.179484820 0.714031450
0.868803800 0.591528550 0.534986590
0.615153940 0.590983860 0.212004030
0.834404710 0.178351370 0.540954220
0.584683700 0.177718000 0.215838000
0.860918400 0.589631450 0.044706480
0.597892590 0.596253830 0.746575060
0.834583440 0.177490120 0.040910340
0.584535990 0.178870740 0.714453010
0.011735140 0.593822470 0.149535650
0.933520020 0.175115360 0.601191550
0.183242990 0.173712420 0.155804500
0.263840550 0.594077430 0.106020520
0.089836240 0.623958860 0.702781690
0.933491760 0.173849150 0.101035340
0.184110270 0.175700120 0.654271620
0.944257610 0.622709500 0.522896320
0.513956840 0.594857450 0.153081450
0.433753160 0.174693930 0.600795110
0.683611430 0.174119290 0.155728620
0.761668860 0.594683630 0.105165520
0.433419840 0.173965550 0.101226000
0.683799220 0.175338480 0.654418610
0.434489140 0.753227090 0.660875930
0.434756250 0.689267010 0.656552620
0.783763200 0.679441240 0.717535390
0.273720400 0.680812820 0.380279470
0.553663320 0.678527610 0.889209750
0.143511640 0.663865490 0.573999350
0.436308050 0.791077600 0.657805250
0.557862910 0.675706270 0.465466950
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)
0.84933762 0.30761369 0.06295350
0.85002736 0.38510831 0.44445090
0.09924438 0.30741835 0.19273432
0.09942378 0.38339494 0.31789439
0.85829746 0.54203295 0.43853260
0.10623650 0.53851977 0.30766819
0.85056639 0.45853140 0.06603696
0.84554232 0.22969236 0.44214733
0.10059630 0.45882342 0.19409457
0.09535477 0.22897118 0.31377319
0.34808017 0.66379158 0.51731767
0.84965748 0.30796333 0.56502417
0.84978661 0.38412299 0.93882825
0.09962817 0.30911480 0.69408160
0.10037604 0.38770600 0.81270066
0.85078225 0.53723656 0.95082395
0.10160582 0.54382492 0.82218886
0.85082747 0.46394400 0.56172226
0.84554337 0.22897515 0.94260864
0.10036588 0.46673034 0.69175083
0.09571540 0.23005332 0.81500432
0.34917685 0.30769374 0.06292847
0.34920182 0.38633370 0.44466343
0.59923449 0.30772938 0.19258534
0.59982303 0.38362626 0.31852425
0.35794622 0.54164320 0.43207181
0.60820029 0.53936525 0.30821847
0.35172691 0.45846081 0.06790343
0.34542000 0.22964019 0.44192749
0.60236569 0.45938367 0.19544800
0.59554389 0.22933158 0.31386272
0.34908507 0.30833976 0.56443737
0.35020909 0.38437728 0.93952004
0.59919240 0.30841605 0.69355180
0.59963869 0.38638187 0.81276755
0.35113748 0.53679594 0.95256599
0.59957638 0.54068093 0.82150662
0.35058885 0.46609894 0.56076006
0.34577210 0.22895100 0.94270750
0.60018498 0.46474239 0.69149769
0.59556183 0.22968186 0.81471078
0.58896558 0.66119473 0.74897934
0.36951699 0.59507638 0.51636070
0.11208584 0.58933124 0.20909883
0.33467962 0.17823210 0.54065828
0.08432000 0.17727837 0.21593569
0.36434365 0.58878323 0.04692336
0.12315969 0.60296510 0.78058107
0.33449251 0.17748845 0.04108173
0.08460185 0.17948482 0.71403145
0.86880380 0.59152855 0.53498659
0.61515394 0.59098386 0.21200403
0.83440471 0.17835137 0.54095422
0.58468370 0.17771800 0.21583800
0.86091840 0.58963145 0.04470648
0.59789259 0.59625383 0.74657506
0.83458344 0.17749012 0.04091034
0.58453599 0.17887074 0.71445301
0.01173514 0.59382247 0.14953565
0.93352002 0.17511536 0.60119155
0.18324299 0.17371242 0.15580450
0.26384055 0.59407743 0.10602052
0.08983624 0.62395886 0.70278169
0.93349176 0.17384915 0.10103534
0.18411027 0.17570012 0.65427162
0.94425761 0.62270950 0.52289632
0.51395684 0.59485745 0.15308145
0.43375316 0.17469393 0.60079511
0.68361143 0.17411929 0.15572862
0.76166886 0.59468363 0.10516552
0.43341984 0.17396555 0.10122600
0.68379922 0.17533848 0.65441861
0.43448914 0.75322709 0.66087593
0.43475625 0.68926701 0.65655262
0.78376320 0.67944124 0.71753539
0.27372040 0.68081282 0.38027947
0.55366332 0.67852761 0.88920975
0.14351164 0.66386549 0.57399935
0.43630805 0.79107760 0.65780525
0.55786291 0.67570627 0.46546695
position of ions in cartesian coordinates (Angst):
6.50855912 7.79068584 0.68224345
6.51384466 9.75333008 4.81662996
0.76051961 7.78573862 2.08871194
0.76189437 9.70993693 3.44510416
6.57721927 13.72763490 4.75249180
0.81410092 13.63865940 3.33428017
6.51797530 11.61285794 0.71565971
6.47947535 5.81723465 4.79166557
0.77087951 11.62025370 2.10345332
0.73071314 5.79896990 3.40044164
2.66737315 16.81131831 5.60630609
6.51101023 7.79954089 6.12331384
6.51199977 9.72837567 10.17432584
0.76346063 7.82870325 7.52194276
0.76919163 9.81911970 8.80744835
6.51962946 13.60616057 10.30432636
0.77861556 13.77301869 8.91027444
6.51997599 11.74993853 6.08753018
6.47948340 5.79907044 10.21529491
0.76911378 11.82050594 7.49668360
0.73347668 5.82637639 8.83241372
2.67577712 7.79271320 0.68197219
2.67596847 9.78436455 4.81893320
4.59199382 7.79361582 2.08709740
4.59650386 9.71579539 3.45193011
2.74297768 13.71776401 4.68247454
4.66069964 13.66007219 3.34024370
2.69531848 11.61107017 0.73588713
2.64698800 5.81591338 4.78928311
4.61598852 11.63444270 2.11812079
4.56371238 5.80809746 3.40141190
2.67507380 7.80907443 6.11695453
2.68368728 9.73481587 10.18182295
4.59167128 7.81100657 7.51620118
4.59509125 9.78558452 8.80817326
2.69080162 13.59500134 10.32320530
4.59461376 13.69339337 8.90288083
2.68659742 11.80451497 6.07710257
2.64968618 5.79845882 10.21636628
4.59927752 11.77015872 7.49394026
4.56384986 5.81696872 8.82923255
4.51330214 16.74554997 8.11688384
2.83164565 15.07102342 5.59593516
0.85892500 14.92552085 2.26605839
2.56468340 4.51394181 5.85925435
0.64615259 4.48978745 2.34015122
2.79200182 14.91164184 0.50852065
0.94378502 15.27081472 8.45936001
2.56324955 4.49510798 0.44521339
0.64831244 4.54566845 7.73814447
6.65773040 14.98117036 5.79778877
4.71398616 14.96737544 2.29754279
6.39412673 4.51696247 5.86246153
4.48048966 4.50092161 2.33909252
6.59730379 14.93312403 0.48449575
4.58171071 15.10084375 8.09082803
6.39549636 4.49515028 0.44335599
4.47935774 4.53011614 7.74271303
0.08992755 15.03926664 1.62055672
7.15365727 4.43500663 6.51526914
1.40420936 4.39947549 1.68849388
2.02183652 15.04572381 1.14897194
0.68842409 15.80250688 7.61622790
7.15344071 4.40293834 1.09494625
1.41085541 4.44981638 7.09051166
7.23594049 15.77086534 5.66676337
3.93850266 15.06547875 1.65898347
3.32389384 4.42433341 6.51097281
5.23858275 4.40977996 1.68767154
5.83674464 15.06107655 1.13970608
3.32133958 4.40588631 1.09701248
5.24002180 4.44065741 7.09210463
3.32953373 19.07637993 7.16208428
3.33158062 17.45651415 7.11523145
6.00605578 17.20766473 7.77611758
2.09754680 17.24240164 4.12118749
4.24277739 17.18452596 9.63659726
1.09974405 16.81319017 6.22058020
3.34347222 20.03498951 7.12880652
4.27495927 17.11307214 5.04438636
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2351
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2094035E+04 (-0.1161106E+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 = 23768.60608838
-Hartree energ DENC = -37944.71335215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02403676
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00844375
eigenvalues EBANDS = -539.97734854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.03522108 eV
energy without entropy = 2094.02677733 energy(sigma->0) = 2094.03240650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2237169E+04 (-0.2146492E+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 = 23768.60608838
-Hartree energ DENC = -37944.71335215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02403676
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01217974
eigenvalues EBANDS = -2777.15045630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.13415069 eV
energy without entropy = -143.14633043 energy(sigma->0) = -143.13821060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3226907E+03 (-0.3193899E+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 = 23768.60608838
-Hartree energ DENC = -37944.71335215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02403676
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02003081
eigenvalues EBANDS = -3099.80890984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.82481477 eV
energy without entropy = -465.80478396 energy(sigma->0) = -465.81813784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1286540E+02 (-0.1281311E+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 = 23768.60608838
-Hartree energ DENC = -37944.71335215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02403676
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02202303
eigenvalues EBANDS = -3112.67231875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.69021591 eV
energy without entropy = -478.66819288 energy(sigma->0) = -478.68287490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4672864E+00 (-0.4670785E+00)
number of electron 326.0000083 magnetization
augmentation part 12.2081700 magnetization
Broyden mixing:
rms(total) = 0.42703E+01 rms(broyden)= 0.42669E+01
rms(prec ) = 0.44565E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -37944.71335215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02403676
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02208275
eigenvalues EBANDS = -3113.13954544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.15750232 eV
energy without entropy = -479.13541957 energy(sigma->0) = -479.15014140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3175794E+02 (-0.1443398E+02)
number of electron 326.0000071 magnetization
augmentation part 9.4368791 magnetization
Broyden mixing:
rms(total) = 0.27078E+01 rms(broyden)= 0.27059E+01
rms(prec ) = 0.27678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9070
0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38351.48419376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32745319
PAW double counting = 19889.56017272 -19220.60579022
entropy T*S EENTRO = 0.01725944
eigenvalues EBANDS = -2694.70242131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.39955736 eV
energy without entropy = -447.41681680 energy(sigma->0) = -447.40531051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.8120652E+00 (-0.6158831E+01)
number of electron 326.0000078 magnetization
augmentation part 9.1078811 magnetization
Broyden mixing:
rms(total) = 0.13674E+01 rms(broyden)= 0.13656E+01
rms(prec ) = 0.14363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9928
1.1921 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38404.87213413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34687433
PAW double counting = 26828.80588797 -26159.87996804
entropy T*S EENTRO = -0.01451940
eigenvalues EBANDS = -2646.08572589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.21162256 eV
energy without entropy = -448.19710316 energy(sigma->0) = -448.20678276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.1608880E+01 (-0.8585372E+00)
number of electron 326.0000070 magnetization
augmentation part 9.0091105 magnetization
Broyden mixing:
rms(total) = 0.10016E+01 rms(broyden)= 0.99912E+00
rms(prec ) = 0.10817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
1.2790 1.2790 0.4956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38411.19547626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.88854614
PAW double counting = 30744.47984049 -30075.16229538
entropy T*S EENTRO = 0.00703419
eigenvalues EBANDS = -2641.10835387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.60274210 eV
energy without entropy = -446.60977629 energy(sigma->0) = -446.60508683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2648133E+00 (-0.1616734E+01)
number of electron 326.0000078 magnetization
augmentation part 9.4170974 magnetization
Broyden mixing:
rms(total) = 0.55576E+00 rms(broyden)= 0.55157E+00
rms(prec ) = 0.64326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
2.2130 0.9603 0.9603 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38427.78659695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.16825425
PAW double counting = 32775.15925814 -32105.64408580
entropy T*S EENTRO = -0.01370690
eigenvalues EBANDS = -2625.70901407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.33792876 eV
energy without entropy = -446.32422185 energy(sigma->0) = -446.33335979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.5837082E+00 (-0.8766247E-01)
number of electron 326.0000072 magnetization
augmentation part 9.1231531 magnetization
Broyden mixing:
rms(total) = 0.51286E+00 rms(broyden)= 0.50918E+00
rms(prec ) = 0.57636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.2816 1.0454 1.0454 0.7249 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38458.70105966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23886023
PAW double counting = 34871.93919120 -34202.65994397
entropy T*S EENTRO = -0.01968613
eigenvalues EBANDS = -2597.03954485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75422059 eV
energy without entropy = -445.73453446 energy(sigma->0) = -445.74765855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1038133E+00 (-0.3181695E+00)
number of electron 326.0000077 magnetization
augmentation part 9.3171252 magnetization
Broyden mixing:
rms(total) = 0.39817E+00 rms(broyden)= 0.39401E+00
rms(prec ) = 0.46006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0533
2.3225 1.2575 0.9517 0.9517 0.5186 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38464.36386666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59691023
PAW double counting = 34947.95941786 -34278.60269172
entropy T*S EENTRO = -0.02524305
eigenvalues EBANDS = -2591.70289652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65040727 eV
energy without entropy = -445.62516422 energy(sigma->0) = -445.64199292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6769153E-01 (-0.1545881E+00)
number of electron 326.0000073 magnetization
augmentation part 9.1471467 magnetization
Broyden mixing:
rms(total) = 0.23886E+00 rms(broyden)= 0.23578E+00
rms(prec ) = 0.26620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0585
2.2330 1.6846 0.9533 0.8562 0.8562 0.5213 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38462.74572893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77192074
PAW double counting = 34947.41447096 -34278.03938506
entropy T*S EENTRO = -0.05010582
eigenvalues EBANDS = -2593.42185022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58271574 eV
energy without entropy = -445.53260993 energy(sigma->0) = -445.56601380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1993555E-01 (-0.8599153E-01)
number of electron 326.0000077 magnetization
augmentation part 9.2903889 magnetization
Broyden mixing:
rms(total) = 0.27437E+00 rms(broyden)= 0.27259E+00
rms(prec ) = 0.31725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
2.3924 2.3924 0.8968 0.8968 0.8479 0.8479 0.4521 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38462.34989364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68437464
PAW double counting = 34773.94946229 -34104.48003649
entropy T*S EENTRO = -0.05757137
eigenvalues EBANDS = -2593.83694931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60265129 eV
energy without entropy = -445.54507993 energy(sigma->0) = -445.58346084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4364032E-01 (-0.2865397E-01)
number of electron 326.0000075 magnetization
augmentation part 9.2106390 magnetization
Broyden mixing:
rms(total) = 0.38326E-01 rms(broyden)= 0.33415E-01
rms(prec ) = 0.38115E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
2.6735 2.4710 1.1051 0.8371 0.8371 0.8999 0.8999 0.4424 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38461.57864654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76588128
PAW double counting = 34656.81341733 -33987.31560213
entropy T*S EENTRO = -0.07578575
eigenvalues EBANDS = -2594.65623775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55901097 eV
energy without entropy = -445.48322522 energy(sigma->0) = -445.53374906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1123974E-01 (-0.2463335E-02)
number of electron 326.0000074 magnetization
augmentation part 9.2010924 magnetization
Broyden mixing:
rms(total) = 0.88086E-01 rms(broyden)= 0.87697E-01
rms(prec ) = 0.10054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
2.7089 2.5078 1.1646 0.8899 0.8899 0.8309 0.8309 0.6807 0.4526 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38461.20045850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80294276
PAW double counting = 34614.53968611 -33945.01682232
entropy T*S EENTRO = -0.07093399
eigenvalues EBANDS = -2595.11262735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57025072 eV
energy without entropy = -445.49931672 energy(sigma->0) = -445.54660605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3825354E-02 (-0.1429966E-02)
number of electron 326.0000075 magnetization
augmentation part 9.2213944 magnetization
Broyden mixing:
rms(total) = 0.17536E-01 rms(broyden)= 0.17029E-01
rms(prec ) = 0.20136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.8910 2.4118 1.2447 0.9941 0.9941 0.9272 0.7383 0.7383 0.6223 0.4462
0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38461.56612656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82134501
PAW double counting = 34601.57447151 -33932.05003781
entropy T*S EENTRO = -0.07658341
eigenvalues EBANDS = -2594.75745669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56642536 eV
energy without entropy = -445.48984195 energy(sigma->0) = -445.54089756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2074688E-02 (-0.2308789E-03)
number of electron 326.0000075 magnetization
augmentation part 9.2225362 magnetization
Broyden mixing:
rms(total) = 0.72000E-02 rms(broyden)= 0.69299E-02
rms(prec ) = 0.99538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.9698 2.2274 2.2274 0.8733 0.8733 0.9060 0.9060 0.8135 0.8135 0.5817
0.4489 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38461.86981901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85234673
PAW double counting = 34601.60112897 -33932.08141045
entropy T*S EENTRO = -0.07753441
eigenvalues EBANDS = -2594.48117447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56850005 eV
energy without entropy = -445.49096564 energy(sigma->0) = -445.54265525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2593620E-02 (-0.5054572E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2233389 magnetization
Broyden mixing:
rms(total) = 0.10809E-01 rms(broyden)= 0.10771E-01
rms(prec ) = 0.13309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
3.0258 2.5774 2.1743 0.9755 0.9755 1.0895 1.0895 0.7870 0.7870 0.7773
0.5887 0.4488 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38461.87095508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86721469
PAW double counting = 34606.44502943 -33936.93292682
entropy T*S EENTRO = -0.07797768
eigenvalues EBANDS = -2594.48944080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57109367 eV
energy without entropy = -445.49311599 energy(sigma->0) = -445.54510111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2150085E-02 (-0.6708976E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2263619 magnetization
Broyden mixing:
rms(total) = 0.15579E-01 rms(broyden)= 0.15568E-01
rms(prec ) = 0.18453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
3.3446 2.3331 2.3331 1.2372 1.2372 0.9257 0.9257 0.8008 0.8008 0.2897
0.8205 0.7570 0.4490 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38461.36285783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85069295
PAW double counting = 34591.69284583 -33922.18024113
entropy T*S EENTRO = -0.07809154
eigenvalues EBANDS = -2594.98355462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57324376 eV
energy without entropy = -445.49515221 energy(sigma->0) = -445.54721324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1473299E-02 (-0.1162512E-03)
number of electron 326.0000075 magnetization
augmentation part 9.2170481 magnetization
Broyden mixing:
rms(total) = 0.20703E-01 rms(broyden)= 0.20514E-01
rms(prec ) = 0.23588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
3.8327 2.5695 2.0563 2.0563 0.9831 0.9831 1.0425 1.0425 0.7824 0.7824
0.7782 0.7782 0.2897 0.4487 0.5852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38461.19412702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85929056
PAW double counting = 34595.70970543 -33926.19823096
entropy T*S EENTRO = -0.07630232
eigenvalues EBANDS = -2595.16301534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57471706 eV
energy without entropy = -445.49841473 energy(sigma->0) = -445.54928295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1109062E-02 (-0.9209571E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2259159 magnetization
Broyden mixing:
rms(total) = 0.11206E-01 rms(broyden)= 0.11033E-01
rms(prec ) = 0.12881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
3.9955 2.9837 2.4532 1.3535 1.3535 1.2747 0.9336 0.9336 0.8035 0.8035
0.8745 0.8745 0.2897 0.4486 0.6062 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38460.98600943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85295260
PAW double counting = 34596.39410850 -33926.87914779
entropy T*S EENTRO = -0.07776658
eigenvalues EBANDS = -2595.36792599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57582612 eV
energy without entropy = -445.49805954 energy(sigma->0) = -445.54990392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4945880E-03 (-0.2301878E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2236129 magnetization
Broyden mixing:
rms(total) = 0.58985E-02 rms(broyden)= 0.58969E-02
rms(prec ) = 0.66748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
4.9324 3.0357 2.4388 1.5387 1.5387 0.9212 0.9212 1.0765 0.9378 0.9378
0.7768 0.7768 0.2897 0.4486 0.6522 0.6522 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38461.03454035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86161827
PAW double counting = 34604.33991377 -33934.82782301
entropy T*S EENTRO = -0.07760912
eigenvalues EBANDS = -2595.32584285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57632070 eV
energy without entropy = -445.49871158 energy(sigma->0) = -445.55045100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2814301E-03 (-0.7225214E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2229375 magnetization
Broyden mixing:
rms(total) = 0.58821E-02 rms(broyden)= 0.58818E-02
rms(prec ) = 0.66656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
5.9488 3.1615 2.3402 2.1108 1.0637 1.0637 1.0852 1.0852 0.9054 0.9054
0.8067 0.8067 0.2897 0.4486 0.8313 0.7765 0.6050 0.6050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38460.94491157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85974121
PAW double counting = 34603.83999100 -33934.32829715
entropy T*S EENTRO = -0.07763126
eigenvalues EBANDS = -2595.41345694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57660214 eV
energy without entropy = -445.49897087 energy(sigma->0) = -445.55072505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1578680E-03 (-0.1098321E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2220693 magnetization
Broyden mixing:
rms(total) = 0.15422E-02 rms(broyden)= 0.14427E-02
rms(prec ) = 0.16758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
6.6269 3.0385 2.2173 2.2173 1.5303 1.0242 1.0242 0.9216 0.9216 1.0096
1.0096 0.7899 0.7899 0.2897 0.7499 0.7499 0.4486 0.5866 0.5866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38460.77696641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85292114
PAW double counting = 34601.16452180 -33931.65120909
entropy T*S EENTRO = -0.07732613
eigenvalues EBANDS = -2595.57666390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57676000 eV
energy without entropy = -445.49943388 energy(sigma->0) = -445.55098463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.5930808E-04 (-0.1520445E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2221307 magnetization
Broyden mixing:
rms(total) = 0.80843E-03 rms(broyden)= 0.80660E-03
rms(prec ) = 0.93617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
6.9120 2.9824 2.3709 2.3709 1.0288 1.0288 1.2621 1.2621 0.9448 0.9448
0.9943 0.9943 0.8002 0.8002 0.2897 0.4486 0.8079 0.5949 0.6305 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38460.78864738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85478227
PAW double counting = 34600.62935812 -33931.11642997
entropy T*S EENTRO = -0.07735600
eigenvalues EBANDS = -2595.56648894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57681931 eV
energy without entropy = -445.49946331 energy(sigma->0) = -445.55103398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.7351801E-04 (-0.7450768E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2214938 magnetization
Broyden mixing:
rms(total) = 0.26643E-02 rms(broyden)= 0.26587E-02
rms(prec ) = 0.30760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
7.2828 3.0410 2.4583 2.4583 1.4851 1.4851 1.0123 1.0123 1.1742 0.9318
0.9318 0.2897 0.9099 0.9099 0.7944 0.7944 0.7685 0.7685 0.4486 0.5895
0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38460.75539827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85473759
PAW double counting = 34601.04067368 -33931.52729203
entropy T*S EENTRO = -0.07725092
eigenvalues EBANDS = -2595.60032547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57689283 eV
energy without entropy = -445.49964191 energy(sigma->0) = -445.55114252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3719012E-04 (-0.5001703E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2221228 magnetization
Broyden mixing:
rms(total) = 0.50501E-03 rms(broyden)= 0.48254E-03
rms(prec ) = 0.55747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
7.5613 3.1671 2.8418 2.5416 1.8078 1.8078 1.0572 1.0572 0.9723 0.9723
1.0187 1.0187 0.2897 0.8644 0.8644 0.7972 0.7972 0.4486 0.7461 0.7461
0.5907 0.5907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38460.73160644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85401779
PAW double counting = 34600.82464219 -33931.31072495
entropy T*S EENTRO = -0.07735556
eigenvalues EBANDS = -2595.62386562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57693002 eV
energy without entropy = -445.49957446 energy(sigma->0) = -445.55114483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3199681E-04 (-0.3385964E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2224528 magnetization
Broyden mixing:
rms(total) = 0.67044E-03 rms(broyden)= 0.66047E-03
rms(prec ) = 0.75887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
7.6558 3.5293 2.7790 2.3119 2.0950 1.4626 1.0939 1.0939 1.0480 1.0480
0.2897 1.0686 0.9082 0.9082 0.9287 0.9287 0.7920 0.7920 0.4486 0.7453
0.7453 0.5910 0.5910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38460.70565020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85335512
PAW double counting = 34600.39253156 -33930.87842495
entropy T*S EENTRO = -0.07741223
eigenvalues EBANDS = -2595.64932390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57696202 eV
energy without entropy = -445.49954979 energy(sigma->0) = -445.55115794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7470469E-05 (-0.8563029E-07)
number of electron 326.0000075 magnetization
augmentation part 9.2224528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23768.60608838
-Hartree energ DENC = -38460.69868958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85352787
PAW double counting = 34600.64895368 -33931.13508169
entropy T*S EENTRO = -0.07738118
eigenvalues EBANDS = -2595.65626117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57696949 eV
energy without entropy = -445.49958831 energy(sigma->0) = -445.55117576
--------------------------------------------------------------------------------------------------------
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 -89.8969 2 -89.9000 3 -89.8882 4 -89.8671 5 -90.0489
6 -90.0410 7 -89.7535 8 -90.2353 9 -89.7536 10 -90.2275
11 -90.0240 12 -89.8541 13 -89.8915 14 -89.8762 15 -89.9727
16 -90.1191 17 -90.0907 18 -89.8751 19 -90.2243 20 -89.9329
21 -90.2390 22 -89.8888 23 -89.9141 24 -89.8923 25 -89.8701
26 -89.9268 27 -90.0425 28 -89.7377 29 -90.2421 30 -89.7574
31 -90.2272 32 -89.8618 33 -89.8890 34 -89.8660 35 -89.9454
36 -90.0832 37 -90.2155 38 -89.8854 39 -90.2222 40 -89.9252
41 -90.2342 42 -90.1365 43 -75.8608 44 -76.7660 45 -77.0139
46 -77.0118 47 -76.7525 48 -76.5943 49 -77.0134 50 -77.0199
51 -76.5038 52 -76.7724 53 -77.0031 54 -77.0106 55 -76.8079
56 -76.5969 57 -77.0156 58 -77.0093 59 -39.9634 60 -40.3203
61 -40.3521 62 -39.9240 63 -39.6770 64 -40.3530 65 -40.3262
66 -40.1520 67 -39.9571 68 -40.3316 69 -40.3513 70 -39.9505
71 -40.3518 72 -40.3209 73 -37.8055 74 -68.1195 75 -80.3234
76 -79.3774 77 -80.2814 78 -80.2249 79 -77.8805 80 -79.1505
E-fermi : -0.9309 XC(G=0): -5.5333 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7200 2.00000
2 -24.4109 2.00000
3 -24.2123 2.00000
4 -23.4860 2.00000
5 -22.7937 2.00000
6 -22.2447 2.00000
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22 -19.7004 2.00000
23 -14.8307 2.00000
24 -12.3923 2.00000
25 -11.7065 2.00000
26 -11.3900 2.00000
27 -11.3187 2.00000
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32 -10.4433 2.00000
33 -10.4352 2.00000
34 -10.3358 2.00000
35 -10.3122 2.00000
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120 -4.0494 2.00000
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128 -3.5777 2.00000
129 -3.5500 2.00000
130 -3.5205 2.00000
131 -3.4810 2.00000
132 -3.4492 2.00000
133 -3.4159 2.00000
134 -3.2598 2.00000
135 -3.2061 2.00000
136 -3.1595 2.00000
137 -2.9580 2.00000
138 -2.6466 2.00000
139 -2.6378 2.00000
140 -2.5715 2.00000
141 -2.4705 2.00000
142 -2.3881 2.00000
143 -2.3651 2.00000
144 -2.3335 2.00000
145 -2.3281 2.00000
146 -2.2726 2.00000
147 -2.2609 2.00000
148 -2.2513 2.00000
149 -2.2148 2.00000
150 -2.1315 2.00000
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152 -2.0739 2.00000
153 -2.0166 2.00000
154 -1.9984 2.00000
155 -1.9838 2.00000
156 -1.8691 2.00000
157 -1.7983 2.00000
158 -1.7013 2.00000
159 -1.6405 2.00001
160 -1.4836 2.00066
161 -1.0963 1.99314
162 -0.9759 1.37001
163 -0.9371 1.05248
164 -0.6424 -0.06023
165 0.2718 -0.00000
166 0.6002 -0.00000
167 0.6064 -0.00000
168 0.6679 -0.00000
169 0.6712 -0.00000
170 0.6763 -0.00000
171 0.8557 -0.00000
172 0.8783 -0.00000
173 0.9355 -0.00000
174 0.9449 -0.00000
175 1.0224 -0.00000
176 1.1512 -0.00000
177 1.1890 -0.00000
178 1.3281 -0.00000
179 1.5446 -0.00000
180 1.5672 -0.00000
181 1.6771 -0.00000
182 1.6868 -0.00000
183 2.0301 -0.00000
184 2.0385 -0.00000
185 2.0998 -0.00000
186 2.1897 -0.00000
187 2.2365 -0.00000
188 2.2567 -0.00000
189 2.3603 -0.00000
190 2.4057 -0.00000
191 2.4313 -0.00000
192 2.4466 -0.00000
193 2.4993 -0.00000
194 2.5485 -0.00000
195 2.5765 -0.00000
196 2.7705 -0.00000
197 2.7763 -0.00000
198 2.8122 -0.00000
199 2.9500 -0.00000
200 3.0611 -0.00000
201 3.1336 -0.00000
202 3.1519 -0.00000
203 3.1618 -0.00000
204 3.1924 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7189 2.00000
2 -24.4106 2.00000
3 -24.2119 2.00000
4 -23.4862 2.00000
5 -22.7924 2.00000
6 -22.2437 2.00000
7 -21.5973 2.00000
8 -21.5950 2.00000
9 -21.5642 2.00000
10 -21.5622 2.00000
11 -21.4471 2.00000
12 -21.4235 2.00000
13 -20.9056 2.00000
14 -20.9041 2.00000
15 -20.8659 2.00000
16 -20.8631 2.00000
17 -20.8001 2.00000
18 -20.7450 2.00000
19 -20.6530 2.00000
20 -20.6058 2.00000
21 -20.5972 2.00000
22 -19.7003 2.00000
23 -14.8297 2.00000
24 -11.8677 2.00000
25 -11.8532 2.00000
26 -11.2307 2.00000
27 -11.2162 2.00000
28 -10.9858 2.00000
29 -10.9733 2.00000
30 -10.8618 2.00000
31 -10.8416 2.00000
32 -10.7074 2.00000
33 -10.6744 2.00000
34 -10.5600 2.00000
35 -10.5272 2.00000
36 -10.3373 2.00000
37 -10.3332 2.00000
38 -10.2985 2.00000
39 -10.2822 2.00000
40 -9.7563 2.00000
41 -9.7208 2.00000
42 -9.6292 2.00000
43 -9.6077 2.00000
44 -9.5576 2.00000
45 -9.4513 2.00000
46 -9.4402 2.00000
47 -9.4358 2.00000
48 -9.3500 2.00000
49 -9.1923 2.00000
50 -8.7123 2.00000
51 -8.6709 2.00000
52 -8.5696 2.00000
53 -8.4907 2.00000
54 -8.4713 2.00000
55 -8.4048 2.00000
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58 -7.6819 2.00000
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60 -7.5818 2.00000
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62 -7.4770 2.00000
63 -7.3851 2.00000
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66 -6.9112 2.00000
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70 -6.6456 2.00000
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80 -5.8341 2.00000
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100 -4.9319 2.00000
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128 -3.7068 2.00000
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136 -3.2827 2.00000
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139 -3.0843 2.00000
140 -3.0782 2.00000
141 -3.0476 2.00000
142 -2.9604 2.00000
143 -2.9167 2.00000
144 -2.8926 2.00000
145 -2.6056 2.00000
146 -2.5449 2.00000
147 -2.3709 2.00000
148 -2.3652 2.00000
149 -2.2534 2.00000
150 -2.2344 2.00000
151 -2.1746 2.00000
152 -2.1659 2.00000
153 -2.1004 2.00000
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162 -1.6739 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2118 2.00000
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160 -1.2969 2.02662
161 -1.2855 2.03098
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.199 26.791 0.002 0.001 0.000 0.003 0.003 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29915.07450-35735.36336 29588.82903 107.80713 23.03590 68.09741
Hartree 34311.04362-29362.50368 33512.12308 37.80370 42.33919 58.92700
E(xc) -1328.09451 -1329.59949 -1327.33982 0.30717 -0.12632 -0.03315
Local -68483.12670 60831.86401-67324.64815 -142.79838 -74.43319 -132.13259
n-local 891.76197 906.60246 908.07587 -0.75781 -0.73823 2.86141
augment -22.63692 -20.49997 -24.08802 -0.45834 0.49759 0.76978
Kinetic 4564.86180 4546.89179 4502.37954 -2.18624 8.44451 -0.64954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5595706 -18.0515981 -20.1118127 -0.2827711 -0.9805378 -2.1596753
in kB -4.9968001 -13.7509347 -15.3203180 -0.2154030 -0.7469317 -1.6451482
external PRESSURE = -11.3560176 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.349E+02 -.529E+01 0.902E+00 0.464E+01 0.802E-05 0.120E-03 0.691E-05
-.269E+02 -.126E+03 0.277E+02 0.312E+02 0.132E+03 -.286E+02 -.451E+01 -.642E+01 0.829E+00 0.315E-04 -.315E-04 0.383E-04
0.380E+02 -.826E+02 0.305E+02 -.432E+02 0.836E+02 -.349E+02 0.522E+01 -.932E+00 0.441E+01 -.841E-04 -.125E-03 -.618E-04
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.529E+01 0.864E+00 -.469E+01 -.174E-04 0.116E-03 -.324E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.531E+01 0.878E+00 0.471E+01 -.956E-06 -.316E-04 -.164E-04
0.341E+02 -.864E+02 -.323E+02 -.391E+02 0.875E+02 0.368E+02 0.501E+01 -.112E+01 -.442E+01 -.978E-04 -.148E-03 0.348E-04
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.864E+00 -.471E+01 0.854E-05 -.318E-04 0.271E-04
-.413E+02 0.110E+03 0.305E+02 0.465E+02 -.111E+03 -.352E+02 -.528E+01 0.858E+00 0.466E+01 0.114E-04 0.119E-03 -.205E-05
0.584E+01 -.510E+02 -.112E+02 -.602E+01 0.428E+02 0.116E+02 0.126E+00 0.751E+01 -.289E+00 -.442E-05 0.648E-04 -.129E-04
0.507E+02 -.573E+03 -.869E+02 -.574E+02 0.586E+03 0.880E+02 0.669E+01 -.133E+02 -.149E+01 0.488E-04 -.183E-03 -.252E-03
-.218E+03 -.808E+03 -.492E+02 0.261E+03 0.823E+03 0.389E+02 -.431E+02 -.151E+02 0.103E+02 0.331E-03 -.434E-03 -.313E-03
0.116E+03 -.827E+03 0.340E+03 -.130E+03 0.839E+03 -.378E+03 0.137E+02 -.122E+02 0.389E+02 0.106E-03 -.659E-03 0.631E-03
0.328E+02 -.801E+03 -.319E+03 -.411E+02 0.815E+03 0.363E+03 0.836E+01 -.146E+02 -.439E+02 -.221E-04 -.739E-03 -.513E-03
0.207E+03 -.729E+03 -.280E+02 -.237E+03 0.736E+03 0.385E+02 0.292E+02 -.712E+01 -.103E+02 -.394E-03 -.411E-03 0.125E-03
0.121E+02 -.827E+03 -.234E+02 -.114E+02 0.876E+03 0.217E+02 -.742E+00 -.480E+02 0.169E+01 -.104E-04 0.135E-03 -.152E-04
-.241E+03 -.762E+03 0.232E+03 0.272E+03 0.769E+03 -.244E+03 -.313E+02 -.761E+01 0.119E+02 0.827E-04 -.553E-03 0.164E-03
-----------------------------------------------------------------------------------------------
-.607E+02 0.689E+02 0.342E+02 0.114E-12 0.227E-12 -.114E-12 0.608E+02 -.689E+02 -.341E+02 -.335E-03 -.110E-01 -.812E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50856 7.79069 0.68224 0.007953 -0.003109 -0.026620
6.51384 9.75333 4.81663 -0.021963 0.012167 0.008693
0.76052 7.78574 2.08871 0.014225 -0.004884 0.025205
0.76189 9.70994 3.44510 0.025313 0.014916 0.019899
6.57722 13.72763 4.75249 0.045861 -0.281122 -0.138949
0.81410 13.63866 3.33428 -0.166525 -0.103057 -0.183087
6.51798 11.61286 0.71566 -0.005767 0.014801 -0.025998
6.47948 5.81723 4.79167 0.001263 0.016326 0.016735
0.77088 11.62025 2.10345 -0.025459 0.039264 0.049702
0.73071 5.79897 3.40044 0.008306 0.009271 -0.005206
2.66737 16.81132 5.60631 1.466972 -0.849480 -0.583705
6.51101 7.79954 6.12331 0.004450 -0.007542 -0.021793
6.51200 9.72838 10.17433 0.032492 0.016275 -0.005464
0.76346 7.82870 7.52194 0.013942 0.017044 0.034703
0.76919 9.81912 8.80745 0.000335 0.004347 -0.050008
6.51963 13.60616 10.30433 0.032565 -0.002210 0.080903
0.77862 13.77302 8.91027 -0.137038 -1.786330 0.546311
6.51998 11.74994 6.08753 -0.004461 0.064494 -0.061516
6.47948 5.79907 10.21529 0.005741 0.013283 0.008887
0.76911 11.82051 7.49668 0.024108 0.079763 0.035716
0.73348 5.82638 8.83241 0.008384 0.034793 -0.028621
2.67578 7.79271 0.68197 -0.002911 -0.024148 -0.032962
2.67597 9.78436 4.81893 0.020838 -0.038733 0.034023
4.59199 7.79362 2.08710 -0.008484 0.013486 0.038384
4.59650 9.71580 3.45193 -0.013830 0.029104 0.009330
2.74298 13.71776 4.68247 0.013404 0.728755 0.565322
4.66070 13.66007 3.34024 0.186600 -0.020498 -0.077054
2.69532 11.61107 0.73589 0.024361 0.007813 -0.036027
2.64699 5.81591 4.78928 0.000812 0.046844 0.029550
4.61599 11.63444 2.11812 0.063505 0.021866 -0.005557
4.56371 5.80810 3.40141 -0.001047 0.003756 -0.003490
2.67507 7.80907 6.11695 0.001243 0.023178 -0.051641
2.68369 9.73482 10.18182 -0.018585 -0.027498 0.014149
4.59167 7.81101 7.51620 -0.013231 -0.001946 0.018793
4.59509 9.78558 8.80817 -0.003186 0.029612 -0.052923
2.69080 13.59500 10.32321 0.026862 -0.092065 0.101763
4.59461 13.69339 8.90288 -0.026538 -0.129500 0.019223
2.68660 11.80451 6.07710 -0.024922 -0.257730 0.042044
2.64969 5.79846 10.21637 -0.001752 0.026193 0.014885
4.59928 11.77016 7.49394 0.002170 0.016755 0.030623
4.56385 5.81697 8.82923 0.000955 0.015057 -0.015856
4.51330 16.74555 8.11688 -0.196744 0.536767 -0.066556
2.83165 15.07102 5.59594 -0.427124 0.345821 -0.145087
0.85893 14.92552 2.26606 0.013900 0.067452 -0.035952
2.56468 4.51394 5.85925 -0.007746 0.014653 -0.005243
0.64615 4.48979 2.34015 -0.009757 -0.008650 0.004657
2.79200 14.91164 0.50852 0.013235 0.032422 0.009133
0.94379 15.27081 8.45936 -0.313383 2.483838 -2.085750
2.56325 4.49511 0.44521 -0.009670 -0.018494 0.000596
0.64831 4.54567 7.73814 -0.005867 -0.004487 0.005745
6.65773 14.98117 5.79779 0.193213 0.324842 0.223274
4.71399 14.96738 2.29754 0.043040 -0.010434 -0.060540
6.39413 4.51696 5.86246 -0.007801 -0.012882 -0.003942
4.48049 4.50092 2.33909 -0.009810 -0.018455 0.001617
6.59730 14.93312 0.48450 -0.008374 0.018809 -0.006527
4.58171 15.10084 8.09083 -0.111822 -0.039862 -0.046887
6.39550 4.49515 0.44336 -0.012138 -0.019960 0.000502
4.47936 4.53012 7.74271 -0.005049 -0.013892 0.003931
0.08993 15.03927 1.62056 -0.001565 -0.033291 0.021840
7.15366 4.43501 6.51527 0.007354 -0.002422 0.003701
1.40421 4.39948 1.68849 0.009971 -0.000837 -0.005553
2.02184 15.04572 1.14897 -0.040628 0.014417 0.039919
0.68842 15.80251 7.61623 0.591717 -0.706543 1.297506
7.15344 4.40294 1.09495 0.011409 -0.002286 0.006620
1.41086 4.44982 7.09051 0.006417 0.005414 -0.002250
7.23594 15.77087 5.66676 -0.192660 -0.083795 -0.049411
3.93850 15.06548 1.65898 -0.008136 0.035614 -0.026066
3.32389 4.42433 6.51097 0.007304 0.009099 0.001600
5.23858 4.40978 1.68767 0.010388 -0.005192 -0.009290
5.83674 15.06108 1.13971 -0.017945 0.001328 0.025020
3.32134 4.40589 1.09701 0.012007 -0.003217 0.007607
5.24002 4.44066 7.09210 0.011000 -0.002357 -0.004725
3.32953 19.07638 7.16208 -0.052950 -0.712026 0.045264
3.33158 17.45651 7.11523 0.036841 -0.398979 -0.354728
6.00606 17.20766 7.77612 -0.052736 0.059581 -0.011203
2.09755 17.24240 4.12119 0.028076 -0.010263 0.667286
4.24278 17.18453 9.63660 0.024267 -0.148355 -0.135101
1.09974 16.81319 6.22058 -0.648973 -0.169991 0.223740
3.34347 20.03499 7.12881 0.007712 0.959469 -0.006898
4.27496 17.11307 5.04439 -0.443935 -0.152162 0.133783
-----------------------------------------------------------------------------------
total drift: 0.048820 0.010344 0.073735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5769694866 eV
energy without entropy= -445.4995883096 energy(sigma->0) = -445.55117576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.063 1.720
5 0.706 0.920 0.172 1.798
6 0.713 0.920 0.154 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.915 0.148 1.769
9 0.727 0.937 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.588 0.861 0.436 1.884
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.726 0.921 0.056 1.703
15 0.724 0.916 0.059 1.699
16 0.717 0.911 0.153 1.781
17 0.711 0.935 0.205 1.850
18 0.727 0.918 0.055 1.700
19 0.706 0.917 0.149 1.773
20 0.727 0.908 0.053 1.688
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.922 0.060 1.705
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.705 0.925 0.179 1.809
27 0.715 0.918 0.154 1.786
28 0.727 0.942 0.059 1.728
29 0.706 0.913 0.148 1.767
30 0.727 0.935 0.059 1.721
31 0.707 0.916 0.149 1.771
32 0.725 0.923 0.056 1.704
33 0.723 0.932 0.062 1.718
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.717 0.915 0.154 1.786
37 0.707 0.912 0.177 1.796
38 0.728 0.916 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.628 0.946 0.476 2.050
43 1.241 2.933 0.005 4.179
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.939 0.009 4.195
48 1.243 2.955 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.947 0.010 4.200
52 1.248 2.937 0.009 4.194
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.238 2.973 0.005 4.216
57 1.247 2.933 0.009 4.189
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.128 0.005 0.000 0.133
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.008 0.001 0.145
74 1.015 2.042 0.006 3.063
75 1.474 3.749 0.006 5.229
76 1.474 3.741 0.005 5.220
77 1.474 3.746 0.006 5.226
78 1.471 3.754 0.004 5.228
79 1.471 3.753 0.007 5.231
80 1.479 3.707 0.004 5.190
--------------------------------------------------
tot 61.80 110.31 5.03 177.15
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 763.762
User time (sec): 761.979
System time (sec): 1.784
Elapsed time (sec): 763.808
Maximum memory used (kb): 1580860.
Average memory used (kb): N/A
Minor page faults: 174439
Major page faults: 0
Voluntary context switches: 8105