./iterations/neb0_image08_iter68_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 23:24:13
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 2.35 4 2.35 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.319- 9 2.33 23 2.35 2 2.35 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.37 27 2.39
6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.39
7 0.852 0.459 0.065- 13 2.34 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 0.195- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.662 0.516- 76 1.62 43 1.70 80 1.71 74 1.74 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.851 0.384 0.938- 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 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.543 0.824- 48 1.61 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.692- 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 39 2.38 24 2.38
23 0.350 0.386 0.445- 4 2.35 32 2.35 25 2.35 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 2.35 23 2.35 24 2.36
26 0.358 0.543 0.435- 43 1.61 27 2.38 6 2.39 38 2.39
27 0.611 0.539 0.307- 52 1.67 30 2.37 26 2.38 5 2.39
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 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.37 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.37 40 2.39 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.587 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.363 0.595 0.518- 26 1.61 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.179 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 0.048- 62 1.01 36 1.67
48 0.129 0.603 0.776- 63 0.99 17 1.61
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 0.871 0.591 0.536- 66 0.99 5 1.64
52 0.617 0.591 0.211- 67 1.01 27 1.67
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 1.02 16 1.67
56 0.593 0.596 0.747- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.623 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.623 0.520- 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 0.761 0.595 0.106- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.430 0.754 0.662- 79 0.98
74 0.434 0.688 0.654- 42 1.69 11 1.74
75 0.781 0.681 0.716- 42 1.60
76 0.275 0.682 0.385- 11 1.62
77 0.553 0.678 0.889- 42 1.60
78 0.140 0.662 0.573- 11 1.75
79 0.436 0.793 0.659- 73 0.98
80 0.562 0.674 0.464- 11 1.71
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)
0.849480720 0.307656000 0.062977870
0.849745050 0.385213740 0.444678190
0.099567830 0.307449290 0.193059750
0.099945470 0.383509630 0.318663120
0.860447650 0.541696550 0.439041790
0.106204870 0.538443560 0.306194260
0.851820190 0.458632010 0.065499970
0.845565530 0.229687690 0.442258450
0.100912640 0.458811450 0.194557900
0.095491710 0.228950180 0.313860700
0.354485160 0.662391560 0.516361740
0.849687590 0.307954170 0.565016880
0.850550510 0.384142010 0.938372960
0.099963910 0.309238010 0.694019160
0.100404800 0.387815290 0.811759850
0.850512340 0.537565490 0.951041450
0.102626710 0.543169280 0.823660850
0.850833060 0.464097520 0.561844990
0.845674250 0.228965910 0.942668450
0.100444810 0.466854010 0.692175490
0.095909890 0.230202880 0.814731040
0.349196640 0.307490620 0.062839910
0.349568390 0.386233060 0.444929080
0.599057850 0.307814170 0.193091980
0.599582440 0.383924030 0.318747560
0.358073100 0.542564830 0.435298140
0.610721760 0.539249320 0.307358370
0.352031840 0.458151590 0.067969190
0.345438550 0.229965130 0.442103730
0.603647190 0.459293820 0.194617390
0.595489010 0.229234560 0.313896610
0.349190450 0.308551300 0.564113390
0.349777860 0.384096330 0.939224490
0.598935420 0.308436610 0.693531560
0.599737290 0.386544690 0.812388840
0.351692950 0.536505060 0.953887880
0.598624450 0.540895220 0.821881030
0.350198220 0.465273790 0.561754030
0.345754440 0.228888700 0.942772370
0.600043030 0.464894520 0.691862710
0.595528960 0.229653630 0.814565460
0.587356450 0.661921800 0.748166480
0.363240270 0.595347500 0.518084370
0.111603220 0.589707040 0.208997940
0.334631110 0.178577820 0.540797250
0.084395240 0.177258660 0.216001220
0.364301490 0.588735100 0.047782950
0.128811800 0.603009650 0.776286430
0.334443690 0.177381000 0.041088750
0.084638940 0.179494490 0.714138770
0.870575340 0.591203480 0.535695530
0.616554810 0.590770650 0.210706440
0.834406920 0.178281320 0.540935010
0.584639930 0.177596640 0.215837290
0.860751430 0.589838200 0.045127190
0.593376350 0.596444690 0.746569810
0.834583220 0.177384470 0.040847990
0.584664150 0.178753930 0.714499370
0.010922450 0.593600880 0.149280660
0.933569680 0.175048710 0.601178750
0.183331670 0.173673770 0.155797210
0.263157980 0.594301540 0.106330790
0.090746830 0.623444060 0.702718850
0.933545540 0.173777340 0.101016850
0.184130950 0.175727200 0.654311870
0.940194600 0.623496520 0.520004430
0.514005150 0.595035810 0.152703020
0.433889260 0.174836450 0.600740580
0.683631150 0.174021690 0.155664470
0.760861810 0.594768650 0.105558920
0.433485180 0.173878920 0.101234780
0.683978540 0.175246590 0.654420910
0.429772040 0.754456190 0.662131280
0.434369720 0.688170870 0.654067980
0.781117040 0.680632640 0.715822380
0.275042820 0.681756600 0.384989290
0.552569260 0.677875290 0.888859350
0.140000930 0.661744460 0.573099480
0.435978840 0.793197140 0.659406320
0.562202420 0.673929310 0.464071750
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)
0.84948072 0.30765600 0.06297787
0.84974505 0.38521374 0.44467819
0.09956783 0.30744929 0.19305975
0.09994547 0.38350963 0.31866312
0.86044765 0.54169655 0.43904179
0.10620487 0.53844356 0.30619426
0.85182019 0.45863201 0.06549997
0.84556553 0.22968769 0.44225845
0.10091264 0.45881145 0.19455790
0.09549171 0.22895018 0.31386070
0.35448516 0.66239156 0.51636174
0.84968759 0.30795417 0.56501688
0.85055051 0.38414201 0.93837296
0.09996391 0.30923801 0.69401916
0.10040480 0.38781529 0.81175985
0.85051234 0.53756549 0.95104145
0.10262671 0.54316928 0.82366085
0.85083306 0.46409752 0.56184499
0.84567425 0.22896591 0.94266845
0.10044481 0.46685401 0.69217549
0.09590989 0.23020288 0.81473104
0.34919664 0.30749062 0.06283991
0.34956839 0.38623306 0.44492908
0.59905785 0.30781417 0.19309198
0.59958244 0.38392403 0.31874756
0.35807310 0.54256483 0.43529814
0.61072176 0.53924932 0.30735837
0.35203184 0.45815159 0.06796919
0.34543855 0.22996513 0.44210373
0.60364719 0.45929382 0.19461739
0.59548901 0.22923456 0.31389661
0.34919045 0.30855130 0.56411339
0.34977786 0.38409633 0.93922449
0.59893542 0.30843661 0.69353156
0.59973729 0.38654469 0.81238884
0.35169295 0.53650506 0.95388788
0.59862445 0.54089522 0.82188103
0.35019822 0.46527379 0.56175403
0.34575444 0.22888870 0.94277237
0.60004303 0.46489452 0.69186271
0.59552896 0.22965363 0.81456546
0.58735645 0.66192180 0.74816648
0.36324027 0.59534750 0.51808437
0.11160322 0.58970704 0.20899794
0.33463111 0.17857782 0.54079725
0.08439524 0.17725866 0.21600122
0.36430149 0.58873510 0.04778295
0.12881180 0.60300965 0.77628643
0.33444369 0.17738100 0.04108875
0.08463894 0.17949449 0.71413877
0.87057534 0.59120348 0.53569553
0.61655481 0.59077065 0.21070644
0.83440692 0.17828132 0.54093501
0.58463993 0.17759664 0.21583729
0.86075143 0.58983820 0.04512719
0.59337635 0.59644469 0.74656981
0.83458322 0.17738447 0.04084799
0.58466415 0.17875393 0.71449937
0.01092245 0.59360088 0.14928066
0.93356968 0.17504871 0.60117875
0.18333167 0.17367377 0.15579721
0.26315798 0.59430154 0.10633079
0.09074683 0.62344406 0.70271885
0.93354554 0.17377734 0.10101685
0.18413095 0.17572720 0.65431187
0.94019460 0.62349652 0.52000443
0.51400515 0.59503581 0.15270302
0.43388926 0.17483645 0.60074058
0.68363115 0.17402169 0.15566447
0.76086181 0.59476865 0.10555892
0.43348518 0.17387892 0.10123478
0.68397854 0.17524659 0.65442091
0.42977204 0.75445619 0.66213128
0.43436972 0.68817087 0.65406798
0.78111704 0.68063264 0.71582238
0.27504282 0.68175660 0.38498929
0.55256926 0.67787529 0.88885935
0.14000093 0.66174446 0.57309948
0.43597884 0.79319714 0.65940632
0.56220242 0.67392931 0.46407175
position of ions in cartesian coordinates (Angst):
6.50965571 7.79175739 0.68250755
6.51168129 9.75600022 4.81909316
0.76299824 7.78652221 2.09223871
0.76589213 9.71284159 3.45343508
6.59369639 13.71911516 4.75801003
0.81385854 13.63672929 3.31830681
6.52758330 11.61540601 0.70984020
6.47965321 5.81711637 4.79286981
0.77330365 11.61995054 2.10847455
0.73176252 5.79843805 3.40139001
2.71645523 16.77586113 5.59594643
6.51124097 7.79930890 6.12323483
6.51785361 9.72885737 10.16939174
0.76603344 7.83182369 7.52126608
0.76941202 9.82188760 8.79725255
6.51756111 13.61449111 10.30668346
0.78643874 13.75641382 8.92622678
6.52001882 11.75382661 6.08886024
6.48048635 5.79883643 10.21594309
0.76971862 11.82363803 7.50128575
0.73496708 5.83016418 8.82945211
2.67592877 7.78756894 0.68101244
2.67877753 9.78181572 4.82181212
4.59064021 7.79576323 2.09258799
4.59466020 9.72333677 3.45435018
2.74394997 13.74110540 4.71743912
4.68002192 13.65713613 3.33092257
2.69765519 11.60323880 0.73659978
2.64713015 5.82414288 4.79119307
4.62580878 11.63216714 2.10911926
4.56329183 5.80564031 3.40177918
2.67588134 7.81443193 6.11344348
2.68038272 9.72770047 10.17862000
4.58970202 7.81152727 7.51598183
4.59584683 9.78970813 8.80406908
2.69505825 13.58763445 10.33753097
4.58731902 13.69882052 8.90693841
2.68360398 11.78361706 6.08787448
2.64955085 5.79688099 10.21706929
4.59818974 11.77401159 7.49789607
4.56359797 5.81625376 8.82765768
4.50097121 16.76396389 8.10807467
2.78354651 15.07788985 5.61461502
0.85522664 14.93503844 2.26496502
2.56431166 4.52269758 5.86076041
0.64672916 4.48928827 2.34086138
2.79167875 14.91042289 0.51783625
0.98709770 15.27194300 8.41281788
2.56287544 4.49238668 0.44528947
0.64859666 4.54591335 7.73930753
6.67130589 14.97293758 5.80547174
4.72472116 14.96197564 2.28348047
6.39414367 4.51518837 5.86225335
4.48015425 4.49784802 2.33908483
6.59602428 14.93836022 0.48905509
4.54710231 15.10567751 8.09077114
6.39549467 4.49247456 0.44268029
4.48033985 4.52715778 7.74321544
0.08369983 15.03365461 1.61779333
7.15403781 4.43331864 6.51513042
1.40488892 4.39849663 1.68841487
2.01660592 15.05139966 1.15233442
0.69540203 15.78946895 7.61554688
7.15385283 4.40111967 1.09474587
1.41101388 4.45050221 7.09094786
7.20480524 15.79079756 5.63542321
3.93887286 15.06999593 1.65488233
3.32493679 4.42794290 6.51038186
5.23873387 4.40730813 1.68697633
5.83056014 15.06322978 1.14396946
3.32184028 4.40369230 1.09710763
5.24139595 4.43833019 7.09212955
3.29338612 19.10750836 7.17568884
3.32861860 17.42875309 7.08830476
5.98577799 17.23783837 7.75755325
2.10768063 17.26630400 4.17222903
4.23439350 17.16800517 9.63279988
1.07284113 16.75947254 6.21082807
3.34094945 20.08866941 7.14615774
4.30821336 17.06806849 5.02926621
--------------------------------------------------------------------------------------------------------
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 2356
Maximum index for augmentation-charges 4212 (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) : 0.2102045E+04 (-0.1160242E+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 = 23800.41345997
-Hartree energ DENC = -37976.44238635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05212519
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01804306
eigenvalues EBANDS = -532.08388895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.04470581 eV
energy without entropy = 2102.02666275 energy(sigma->0) = 2102.03869146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2244095E+04 (-0.2153892E+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 = 23800.41345997
-Hartree energ DENC = -37976.44238635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05212519
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02037764
eigenvalues EBANDS = -2776.18077894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.04984960 eV
energy without entropy = -142.07022724 energy(sigma->0) = -142.05664214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3241755E+03 (-0.3208742E+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 = 23800.41345997
-Hartree energ DENC = -37976.44238635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05212519
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02219069
eigenvalues EBANDS = -3100.31368595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.22532494 eV
energy without entropy = -466.20313425 energy(sigma->0) = -466.21792804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1281392E+02 (-0.1276167E+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 = 23800.41345997
-Hartree energ DENC = -37976.44238635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05212519
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02500881
eigenvalues EBANDS = -3113.12478947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.03924658 eV
energy without entropy = -479.01423777 energy(sigma->0) = -479.03091031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4620852E+00 (-0.4618476E+00)
number of electron 326.0000251 magnetization
augmentation part 12.2092142 magnetization
Broyden mixing:
rms(total) = 0.42730E+01 rms(broyden)= 0.42696E+01
rms(prec ) = 0.44584E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -37976.44238635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05212519
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02510446
eigenvalues EBANDS = -3113.58677902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.50133178 eV
energy without entropy = -479.47622732 energy(sigma->0) = -479.49296362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3207781E+02 (-0.1436315E+02)
number of electron 326.0000219 magnetization
augmentation part 9.4312111 magnetization
Broyden mixing:
rms(total) = 0.27074E+01 rms(broyden)= 0.27055E+01
rms(prec ) = 0.27671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38382.92026694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34220055
PAW double counting = 19897.63055841 -19228.66676491
entropy T*S EENTRO = 0.00944853
eigenvalues EBANDS = -2695.11403274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.42352291 eV
energy without entropy = -447.43297144 energy(sigma->0) = -447.42667242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1191247E+01 (-0.6543958E+01)
number of electron 326.0000227 magnetization
augmentation part 9.1156321 magnetization
Broyden mixing:
rms(total) = 0.13689E+01 rms(broyden)= 0.13672E+01
rms(prec ) = 0.14382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
1.2012 0.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38436.49342936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33540338
PAW double counting = 26850.77212294 -26181.81912243
entropy T*S EENTRO = -0.01665852
eigenvalues EBANDS = -2646.68841977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.61476958 eV
energy without entropy = -448.59811107 energy(sigma->0) = -448.60921675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.1975107E+01 (-0.8623229E+00)
number of electron 326.0000218 magnetization
augmentation part 9.0168095 magnetization
Broyden mixing:
rms(total) = 0.10053E+01 rms(broyden)= 0.10028E+01
rms(prec ) = 0.10858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
1.2815 1.2815 0.4938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38444.42463555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.93925635
PAW double counting = 30806.40633826 -30137.07018293
entropy T*S EENTRO = 0.01915826
eigenvalues EBANDS = -2639.80493152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.63966295 eV
energy without entropy = -446.65882121 energy(sigma->0) = -446.64604903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.8091705E-01 (-0.1915229E+01)
number of electron 326.0000232 magnetization
augmentation part 9.4183878 magnetization
Broyden mixing:
rms(total) = 0.55558E+00 rms(broyden)= 0.55138E+00
rms(prec ) = 0.64212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
2.2115 0.9622 0.9622 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38461.30694210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.25073785
PAW double counting = 32863.03368919 -32193.52093414
entropy T*S EENTRO = -0.01401438
eigenvalues EBANDS = -2624.45845059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.72057999 eV
energy without entropy = -446.70656562 energy(sigma->0) = -446.71590853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.8575534E+00 (-0.9005545E-01)
number of electron 326.0000219 magnetization
augmentation part 9.1664811 magnetization
Broyden mixing:
rms(total) = 0.39370E+00 rms(broyden)= 0.39054E+00
rms(prec ) = 0.43716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.2696 1.0483 1.0483 0.7846 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38491.79002201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29521404
PAW double counting = 34941.21142422 -34271.93094929
entropy T*S EENTRO = -0.02947416
eigenvalues EBANDS = -2595.91455363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86302664 eV
energy without entropy = -445.83355248 energy(sigma->0) = -445.85320192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4884687E-01 (-0.2425807E+00)
number of electron 326.0000231 magnetization
augmentation part 9.3297071 magnetization
Broyden mixing:
rms(total) = 0.41701E+00 rms(broyden)= 0.41384E+00
rms(prec ) = 0.48451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
2.2861 1.3925 0.9559 0.9559 0.4977 0.3240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38496.62772842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67612913
PAW double counting = 35008.21373092 -34338.86457407
entropy T*S EENTRO = -0.01031539
eigenvalues EBANDS = -2591.59444987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91187351 eV
energy without entropy = -445.90155812 energy(sigma->0) = -445.90843504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.9417322E-01 (-0.1628817E+00)
number of electron 326.0000220 magnetization
augmentation part 9.1441288 magnetization
Broyden mixing:
rms(total) = 0.25894E+00 rms(broyden)= 0.25550E+00
rms(prec ) = 0.28828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
2.1116 2.1116 0.9128 0.9128 0.9472 0.4922 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38495.19476472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85452500
PAW double counting = 34996.50241592 -34327.13443437
entropy T*S EENTRO = -0.05213045
eigenvalues EBANDS = -2593.08864585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81770029 eV
energy without entropy = -445.76556984 energy(sigma->0) = -445.80032347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2619429E-01 (-0.9870675E-01)
number of electron 326.0000229 magnetization
augmentation part 9.3004508 magnetization
Broyden mixing:
rms(total) = 0.29895E+00 rms(broyden)= 0.29710E+00
rms(prec ) = 0.34608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.4293 2.4293 0.9237 0.9237 0.8304 0.8304 0.4455 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38494.29284185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72765413
PAW double counting = 34764.62645801 -34095.14352570
entropy T*S EENTRO = -0.05154166
eigenvalues EBANDS = -2594.00543168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84389458 eV
energy without entropy = -445.79235291 energy(sigma->0) = -445.82671402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.5482977E-01 (-0.3518734E-01)
number of electron 326.0000223 magnetization
augmentation part 9.2107833 magnetization
Broyden mixing:
rms(total) = 0.48507E-01 rms(broyden)= 0.43702E-01
rms(prec ) = 0.49846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.5326 2.5326 1.2509 0.8852 0.8852 0.8387 0.8387 0.4352 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38493.22928659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81092809
PAW double counting = 34668.91748078 -33999.41454904
entropy T*S EENTRO = -0.07870573
eigenvalues EBANDS = -2595.09026650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78906481 eV
energy without entropy = -445.71035908 energy(sigma->0) = -445.76282957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1058807E-01 (-0.1708533E-02)
number of electron 326.0000223 magnetization
augmentation part 9.2071476 magnetization
Broyden mixing:
rms(total) = 0.78063E-01 rms(broyden)= 0.77767E-01
rms(prec ) = 0.88980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
2.7092 2.5234 1.2496 0.9589 0.9589 0.8226 0.7694 0.7694 0.4427 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38492.95646735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84899314
PAW double counting = 34644.77102577 -33975.24807877
entropy T*S EENTRO = -0.07571723
eigenvalues EBANDS = -2595.43474261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79965288 eV
energy without entropy = -445.72393564 energy(sigma->0) = -445.77441380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2234823E-02 (-0.8066573E-03)
number of electron 326.0000224 magnetization
augmentation part 9.2227101 magnetization
Broyden mixing:
rms(total) = 0.17273E-01 rms(broyden)= 0.16940E-01
rms(prec ) = 0.20244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.9026 2.0571 2.0571 0.9657 0.9657 0.8396 0.8396 0.8395 0.8395 0.4396
0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38493.18509078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87537063
PAW double counting = 34619.38369541 -33949.85845470
entropy T*S EENTRO = -0.08004811
eigenvalues EBANDS = -2595.22822468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79741806 eV
energy without entropy = -445.71736994 energy(sigma->0) = -445.77073535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2639593E-02 (-0.1807479E-03)
number of electron 326.0000224 magnetization
augmentation part 9.2228749 magnetization
Broyden mixing:
rms(total) = 0.64110E-02 rms(broyden)= 0.62343E-02
rms(prec ) = 0.89224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.9705 2.3204 2.3204 0.9280 0.9280 0.8520 0.8520 0.8784 0.8784 0.6761
0.4400 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38493.36021444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91067090
PAW double counting = 34635.77403204 -33966.25544361
entropy T*S EENTRO = -0.08067476
eigenvalues EBANDS = -2595.08376196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80005765 eV
energy without entropy = -445.71938289 energy(sigma->0) = -445.77316606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2379070E-02 (-0.9840944E-04)
number of electron 326.0000224 magnetization
augmentation part 9.2300260 magnetization
Broyden mixing:
rms(total) = 0.25006E-01 rms(broyden)= 0.24890E-01
rms(prec ) = 0.29223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
3.0799 2.4224 2.4224 1.0023 1.0023 0.9940 0.9940 0.8166 0.8166 0.7466
0.7466 0.4401 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38493.10572940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90760770
PAW double counting = 34626.58802546 -33957.07107386
entropy T*S EENTRO = -0.08143668
eigenvalues EBANDS = -2595.33516411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80243672 eV
energy without entropy = -445.72100004 energy(sigma->0) = -445.77529116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1549872E-02 (-0.7296082E-04)
number of electron 326.0000224 magnetization
augmentation part 9.2266350 magnetization
Broyden mixing:
rms(total) = 0.71603E-02 rms(broyden)= 0.70885E-02
rms(prec ) = 0.87462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
3.6364 2.4362 2.4362 1.4595 0.9787 0.9787 1.1055 0.8310 0.8310 0.8659
0.2888 0.4402 0.7212 0.5842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38492.61672215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89807313
PAW double counting = 34615.24495031 -33945.72837852
entropy T*S EENTRO = -0.08099393
eigenvalues EBANDS = -2595.81624961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80398659 eV
energy without entropy = -445.72299266 energy(sigma->0) = -445.77698862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1902681E-02 (-0.7079614E-04)
number of electron 326.0000224 magnetization
augmentation part 9.2246441 magnetization
Broyden mixing:
rms(total) = 0.75879E-02 rms(broyden)= 0.74879E-02
rms(prec ) = 0.83810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
4.0621 2.6880 2.0260 2.0260 1.0136 1.0136 0.9673 0.9673 0.8346 0.8346
0.8156 0.8156 0.2888 0.4401 0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38492.18964267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89285085
PAW double counting = 34613.37135956 -33943.85483855
entropy T*S EENTRO = -0.08041746
eigenvalues EBANDS = -2596.24053519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80588927 eV
energy without entropy = -445.72547181 energy(sigma->0) = -445.77908345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.6346454E-03 (-0.1961517E-04)
number of electron 326.0000224 magnetization
augmentation part 9.2261154 magnetization
Broyden mixing:
rms(total) = 0.29052E-02 rms(broyden)= 0.28797E-02
rms(prec ) = 0.33681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
4.6157 2.7527 2.1763 2.1763 1.1010 1.1010 1.0030 1.0030 0.8590 0.8590
0.8215 0.8215 0.2888 0.4401 0.6842 0.5693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38492.16412719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89688154
PAW double counting = 34618.39945273 -33948.88234336
entropy T*S EENTRO = -0.08072815
eigenvalues EBANDS = -2596.27099366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80652392 eV
energy without entropy = -445.72579576 energy(sigma->0) = -445.77961453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5508240E-03 (-0.1715885E-04)
number of electron 326.0000224 magnetization
augmentation part 9.2242277 magnetization
Broyden mixing:
rms(total) = 0.25114E-02 rms(broyden)= 0.24965E-02
rms(prec ) = 0.29192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
5.6157 3.1815 2.4231 1.9818 1.3018 1.0167 1.0167 0.9637 0.9637 0.8528
0.8528 0.2888 0.8313 0.8313 0.7730 0.4401 0.5713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38492.08682177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90044170
PAW double counting = 34626.13013237 -33956.61255304
entropy T*S EENTRO = -0.08057337
eigenvalues EBANDS = -2596.35303482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80707474 eV
energy without entropy = -445.72650137 energy(sigma->0) = -445.78021695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3431725E-03 (-0.7813192E-05)
number of electron 326.0000224 magnetization
augmentation part 9.2265953 magnetization
Broyden mixing:
rms(total) = 0.68881E-02 rms(broyden)= 0.68565E-02
rms(prec ) = 0.78905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
6.2377 3.0805 2.3271 2.1141 1.0830 1.0830 1.3350 0.2888 0.9001 0.9001
0.9094 0.9094 0.4401 0.8585 0.8585 0.9272 0.7346 0.5735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38491.99747521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89709587
PAW double counting = 34628.39894834 -33958.88195184
entropy T*S EENTRO = -0.08092076
eigenvalues EBANDS = -2596.43844849
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80741791 eV
energy without entropy = -445.72649715 energy(sigma->0) = -445.78044433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.7783080E-04 (-0.5784651E-05)
number of electron 326.0000224 magnetization
augmentation part 9.2243756 magnetization
Broyden mixing:
rms(total) = 0.20891E-02 rms(broyden)= 0.20093E-02
rms(prec ) = 0.23386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
6.7798 3.1150 2.4254 2.4254 1.3010 1.3010 1.0477 1.0477 1.0078 1.0078
1.0520 0.8496 0.8496 0.2888 0.4401 0.7761 0.7761 0.7385 0.5762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38491.92601507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89622821
PAW double counting = 34626.49425040 -33956.97726041
entropy T*S EENTRO = -0.08059089
eigenvalues EBANDS = -2596.50944216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80749574 eV
energy without entropy = -445.72690485 energy(sigma->0) = -445.78063211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.9958601E-04 (-0.1799347E-05)
number of electron 326.0000224 magnetization
augmentation part 9.2251395 magnetization
Broyden mixing:
rms(total) = 0.65163E-03 rms(broyden)= 0.64827E-03
rms(prec ) = 0.71085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
6.8764 3.1444 2.5140 2.5140 1.0474 1.0474 1.3172 1.3172 1.3028 0.9587
0.9587 0.8662 0.8662 0.2888 0.4401 0.8092 0.8092 0.7115 0.7115 0.5749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38491.87994971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89432529
PAW double counting = 34625.71548159 -33956.19760041
entropy T*S EENTRO = -0.08067196
eigenvalues EBANDS = -2596.55451430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80759533 eV
energy without entropy = -445.72692337 energy(sigma->0) = -445.78070468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.4229410E-04 (-0.5229545E-06)
number of electron 326.0000224 magnetization
augmentation part 9.2246984 magnetization
Broyden mixing:
rms(total) = 0.17055E-02 rms(broyden)= 0.17004E-02
rms(prec ) = 0.19497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
7.3786 3.0209 2.8847 2.4283 1.9339 1.0847 1.0847 1.0388 1.0388 1.0696
1.0696 0.2888 0.8518 0.8518 0.9488 0.9488 0.4401 0.7398 0.7398 0.7087
0.5760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38491.87611550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89551485
PAW double counting = 34626.30259429 -33956.78469240
entropy T*S EENTRO = -0.08060047
eigenvalues EBANDS = -2596.55967257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80763762 eV
energy without entropy = -445.72703715 energy(sigma->0) = -445.78077080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2417634E-04 (-0.4249135E-06)
number of electron 326.0000224 magnetization
augmentation part 9.2249737 magnetization
Broyden mixing:
rms(total) = 0.24993E-03 rms(broyden)= 0.23011E-03
rms(prec ) = 0.26341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
7.4923 3.3082 2.9630 2.3495 1.7472 1.4859 1.1379 1.1379 1.1153 1.1153
0.2888 0.9664 0.9664 0.8578 0.8578 0.9092 0.9092 0.4401 0.7255 0.7255
0.7092 0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38491.88225479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89653804
PAW double counting = 34626.35675973 -33956.83900927
entropy T*S EENTRO = -0.08066096
eigenvalues EBANDS = -2596.55436873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80766180 eV
energy without entropy = -445.72700084 energy(sigma->0) = -445.78077482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1827524E-04 (-0.2202877E-06)
number of electron 326.0000224 magnetization
augmentation part 9.2250139 magnetization
Broyden mixing:
rms(total) = 0.16025E-03 rms(broyden)= 0.15621E-03
rms(prec ) = 0.17552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
7.7196 3.5671 2.7015 2.5802 2.0515 1.6518 1.1228 1.1228 1.1012 1.1012
1.2078 0.9919 0.9919 0.2888 0.8537 0.8537 0.4401 0.8479 0.8479 0.7279
0.7279 0.5764 0.6844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38491.87099441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89649641
PAW double counting = 34626.31034679 -33956.79267715
entropy T*S EENTRO = -0.08067144
eigenvalues EBANDS = -2596.56551444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80768008 eV
energy without entropy = -445.72700864 energy(sigma->0) = -445.78078960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1102445E-04 (-0.7830260E-07)
number of electron 326.0000224 magnetization
augmentation part 9.2250526 magnetization
Broyden mixing:
rms(total) = 0.38046E-03 rms(broyden)= 0.37941E-03
rms(prec ) = 0.42963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
7.8080 3.9506 3.0522 2.3967 2.2802 1.6108 1.1840 1.1840 1.1214 1.1214
1.0970 1.0970 0.9733 0.9733 0.2888 0.8546 0.8546 0.8960 0.8960 0.4401
0.7326 0.7326 0.5766 0.6828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38491.86109550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89640800
PAW double counting = 34626.13329002 -33956.61575741
entropy T*S EENTRO = -0.08068214
eigenvalues EBANDS = -2596.57518825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80769110 eV
energy without entropy = -445.72700896 energy(sigma->0) = -445.78079705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5808008E-05 (-0.3789806E-07)
number of electron 326.0000224 magnetization
augmentation part 9.2250526 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.41345997
-Hartree energ DENC = -38491.84869722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89620550
PAW double counting = 34625.99862726 -33956.48107301
entropy T*S EENTRO = -0.08066219
eigenvalues EBANDS = -2596.58743143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80769691 eV
energy without entropy = -445.72703472 energy(sigma->0) = -445.78080951
--------------------------------------------------------------------------------------------------------
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 -89.9227 2 -89.9335 3 -89.9169 4 -89.9077 5 -90.0969
6 -90.1217 7 -89.7938 8 -90.2622 9 -89.7966 10 -90.2522
11 -89.8401 12 -89.8820 13 -89.9171 14 -89.9034 15 -89.9853
16 -90.1270 17 -90.0846 18 -89.9139 19 -90.2529 20 -89.9473
21 -90.2657 22 -89.9147 23 -89.9500 24 -89.9217 25 -89.9053
26 -90.0474 27 -90.1399 28 -89.7695 29 -90.2652 30 -89.7980
31 -90.2551 32 -89.8923 33 -89.9199 34 -89.8943 35 -89.9693
36 -90.0824 37 -90.2016 38 -89.9140 39 -90.2463 40 -89.9493
41 -90.2623 42 -90.0874 43 -76.1142 44 -76.8226 45 -77.0387
46 -77.0366 47 -76.7712 48 -76.3427 49 -77.0353 50 -77.0414
51 -76.4665 52 -76.8311 53 -77.0284 54 -77.0375 55 -76.8123
56 -76.5081 57 -77.0403 58 -77.0319 59 -39.9827 60 -40.3417
61 -40.3675 62 -39.9365 63 -39.6647 64 -40.3715 65 -40.3439
66 -39.9716 67 -39.9685 68 -40.3534 69 -40.3683 70 -39.9173
71 -40.3672 72 -40.3370 73 -37.5571 74 -68.0523 75 -80.3015
76 -79.4213 77 -80.2963 78 -79.5645 79 -77.8356 80 -79.1784
E-fermi : -0.9426 XC(G=0): -5.5363 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7218 2.00000
2 -24.2215 2.00000
3 -23.9919 2.00000
4 -23.2553 2.00000
5 -22.8619 2.00000
6 -22.0643 2.00000
7 -21.7746 2.00000
8 -21.7312 2.00000
9 -21.6557 2.00000
10 -21.2453 2.00000
11 -21.2433 2.00000
12 -21.2424 2.00000
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14 -21.0719 2.00000
15 -21.0265 2.00000
16 -20.8059 2.00000
17 -20.7456 2.00000
18 -20.7123 2.00000
19 -20.5474 2.00000
20 -20.5021 2.00000
21 -20.4499 2.00000
22 -20.1016 2.00000
23 -14.8842 2.00000
24 -12.4243 2.00000
25 -11.7305 2.00000
26 -11.4191 2.00000
27 -11.3525 2.00000
28 -10.9862 2.00000
29 -10.9311 2.00000
30 -10.7981 2.00000
31 -10.6181 2.00000
32 -10.4665 2.00000
33 -10.4625 2.00000
34 -10.3495 2.00000
35 -10.3415 2.00000
36 -10.2042 2.00000
37 -10.1637 2.00000
38 -10.1172 2.00000
39 -10.1023 2.00000
40 -10.0653 2.00000
41 -9.7165 2.00000
42 -9.7077 2.00000
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45 -9.5452 2.00000
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48 -9.2245 2.00000
49 -9.1013 2.00000
50 -8.8876 2.00000
51 -8.8784 2.00000
52 -8.7303 2.00000
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55 -8.3331 2.00000
56 -8.1388 2.00000
57 -7.9090 2.00000
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62 -7.6338 2.00000
63 -7.4869 2.00000
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65 -7.1719 2.00000
66 -7.0508 2.00000
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68 -6.9736 2.00000
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70 -6.8964 2.00000
71 -6.8110 2.00000
72 -6.6843 2.00000
73 -6.6217 2.00000
74 -6.5300 2.00000
75 -6.3734 2.00000
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78 -6.2292 2.00000
79 -6.1301 2.00000
80 -5.9120 2.00000
81 -5.8977 2.00000
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85 -5.6374 2.00000
86 -5.5816 2.00000
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91 -5.1607 2.00000
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93 -5.0821 2.00000
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95 -5.0570 2.00000
96 -4.9817 2.00000
97 -4.9087 2.00000
98 -4.8342 2.00000
99 -4.8143 2.00000
100 -4.7755 2.00000
101 -4.7665 2.00000
102 -4.7221 2.00000
103 -4.7018 2.00000
104 -4.6712 2.00000
105 -4.6468 2.00000
106 -4.6276 2.00000
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108 -4.5154 2.00000
109 -4.4876 2.00000
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111 -4.4398 2.00000
112 -4.3168 2.00000
113 -4.2798 2.00000
114 -4.2276 2.00000
115 -4.1787 2.00000
116 -4.1699 2.00000
117 -4.1205 2.00000
118 -4.1027 2.00000
119 -4.0588 2.00000
120 -4.0377 2.00000
121 -3.9799 2.00000
122 -3.8405 2.00000
123 -3.8149 2.00000
124 -3.7824 2.00000
125 -3.7304 2.00000
126 -3.6496 2.00000
127 -3.6253 2.00000
128 -3.5910 2.00000
129 -3.5652 2.00000
130 -3.5516 2.00000
131 -3.5129 2.00000
132 -3.4671 2.00000
133 -3.3531 2.00000
134 -3.2941 2.00000
135 -3.2387 2.00000
136 -3.2074 2.00000
137 -2.9344 2.00000
138 -2.6772 2.00000
139 -2.6605 2.00000
140 -2.6039 2.00000
141 -2.4992 2.00000
142 -2.4030 2.00000
143 -2.3957 2.00000
144 -2.3831 2.00000
145 -2.3569 2.00000
146 -2.3004 2.00000
147 -2.2964 2.00000
148 -2.2802 2.00000
149 -2.2472 2.00000
150 -2.1545 2.00000
151 -2.0687 2.00000
152 -2.0335 2.00000
153 -2.0294 2.00000
154 -2.0147 2.00000
155 -2.0140 2.00000
156 -1.8932 2.00000
157 -1.8339 2.00000
158 -1.7288 2.00000
159 -1.6580 2.00001
160 -1.5047 2.00052
161 -1.0936 1.95524
162 -0.9899 1.38758
163 -0.9528 1.08627
164 -0.6565 -0.06120
165 0.2462 -0.00000
166 0.5696 -0.00000
167 0.5765 -0.00000
168 0.6358 -0.00000
169 0.6425 -0.00000
170 0.6444 -0.00000
171 0.8332 -0.00000
172 0.8591 -0.00000
173 0.9086 -0.00000
174 0.9161 -0.00000
175 0.9894 -0.00000
176 1.1213 -0.00000
177 1.1561 -0.00000
178 1.3009 -0.00000
179 1.5456 -0.00000
180 1.5550 -0.00000
181 1.6470 -0.00000
182 1.6627 -0.00000
183 2.0019 -0.00000
184 2.0131 -0.00000
185 2.0685 -0.00000
186 2.1522 -0.00000
187 2.2129 -0.00000
188 2.2426 -0.00000
189 2.3408 -0.00000
190 2.3718 -0.00000
191 2.3972 -0.00000
192 2.4204 -0.00000
193 2.4697 -0.00000
194 2.5171 -0.00000
195 2.5485 -0.00000
196 2.7411 -0.00000
197 2.7477 -0.00000
198 2.7822 -0.00000
199 2.9286 -0.00000
200 3.0325 -0.00000
201 3.0919 -0.00000
202 3.1152 -0.00000
203 3.1255 -0.00000
204 3.1531 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7211 2.00000
2 -24.2206 2.00000
3 -23.9916 2.00000
4 -23.2561 2.00000
5 -22.8600 2.00000
6 -22.0634 2.00000
7 -21.6182 2.00000
8 -21.6157 2.00000
9 -21.5844 2.00000
10 -21.5828 2.00000
11 -21.4922 2.00000
12 -21.4622 2.00000
13 -20.9260 2.00000
14 -20.9244 2.00000
15 -20.8872 2.00000
16 -20.8840 2.00000
17 -20.7129 2.00000
18 -20.6405 2.00000
19 -20.6362 2.00000
20 -20.5246 2.00000
21 -20.4939 2.00000
22 -20.1019 2.00000
23 -14.8832 2.00000
24 -11.8931 2.00000
25 -11.8915 2.00000
26 -11.2503 2.00000
27 -11.2407 2.00000
28 -11.0076 2.00000
29 -11.0026 2.00000
30 -10.8888 2.00000
31 -10.8831 2.00000
32 -10.7119 2.00000
33 -10.6826 2.00000
34 -10.5665 2.00000
35 -10.5425 2.00000
36 -10.3598 2.00000
37 -10.3525 2.00000
38 -10.3275 2.00000
39 -10.3079 2.00000
40 -9.7609 2.00000
41 -9.7369 2.00000
42 -9.6299 2.00000
43 -9.6153 2.00000
44 -9.5771 2.00000
45 -9.4618 2.00000
46 -9.4555 2.00000
47 -9.4178 2.00000
48 -9.3398 2.00000
49 -9.2796 2.00000
50 -8.7282 2.00000
51 -8.6978 2.00000
52 -8.5647 2.00000
53 -8.5255 2.00000
54 -8.5075 2.00000
55 -8.4237 2.00000
56 -8.2550 2.00000
57 -8.0933 2.00000
58 -7.7085 2.00000
59 -7.6321 2.00000
60 -7.6032 2.00000
61 -7.5864 2.00000
62 -7.5052 2.00000
63 -7.3922 2.00000
64 -7.2717 2.00000
65 -7.0332 2.00000
66 -6.9332 2.00000
67 -6.8179 2.00000
68 -6.7328 2.00000
69 -6.7156 2.00000
70 -6.6295 2.00000
71 -6.5047 2.00000
72 -6.3961 2.00000
73 -6.2618 2.00000
74 -6.1890 2.00000
75 -6.1051 2.00000
76 -6.0321 2.00000
77 -6.0102 2.00000
78 -5.9874 2.00000
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80 -5.8560 2.00000
81 -5.8248 2.00000
82 -5.7152 2.00000
83 -5.6432 2.00000
84 -5.5263 2.00000
85 -5.5223 2.00000
86 -5.4532 2.00000
87 -5.4342 2.00000
88 -5.4196 2.00000
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90 -5.2936 2.00000
91 -5.2690 2.00000
92 -5.2504 2.00000
93 -5.1936 2.00000
94 -5.1294 2.00000
95 -5.0881 2.00000
96 -5.0407 2.00000
97 -5.0269 2.00000
98 -4.9845 2.00000
99 -4.9721 2.00000
100 -4.9289 2.00000
101 -4.8867 2.00000
102 -4.8169 2.00000
103 -4.7549 2.00000
104 -4.7209 2.00000
105 -4.6362 2.00000
106 -4.6056 2.00000
107 -4.5784 2.00000
108 -4.5572 2.00000
109 -4.5308 2.00000
110 -4.4834 2.00000
111 -4.4696 2.00000
112 -4.3946 2.00000
113 -4.3593 2.00000
114 -4.3068 2.00000
115 -4.2615 2.00000
116 -4.2244 2.00000
117 -4.1977 2.00000
118 -4.1602 2.00000
119 -4.1042 2.00000
120 -4.0345 2.00000
121 -4.0172 2.00000
122 -3.9673 2.00000
123 -3.9362 2.00000
124 -3.9175 2.00000
125 -3.8515 2.00000
126 -3.8409 2.00000
127 -3.7540 2.00000
128 -3.6895 2.00000
129 -3.6795 2.00000
130 -3.5870 2.00000
131 -3.4505 2.00000
132 -3.4067 2.00000
133 -3.3745 2.00000
134 -3.3482 2.00000
135 -3.3042 2.00000
136 -3.2775 2.00000
137 -3.2419 2.00000
138 -3.1552 2.00000
139 -3.1208 2.00000
140 -3.1016 2.00000
141 -3.0546 2.00000
142 -2.9818 2.00000
143 -2.9332 2.00000
144 -2.9060 2.00000
145 -2.6182 2.00000
146 -2.5722 2.00000
147 -2.3977 2.00000
148 -2.3956 2.00000
149 -2.2801 2.00000
150 -2.2767 2.00000
151 -2.2096 2.00000
152 -2.1997 2.00000
153 -2.1032 2.00000
154 -2.0917 2.00000
155 -2.0399 2.00000
156 -2.0138 2.00000
157 -1.9738 2.00000
158 -1.9290 2.00000
159 -1.9033 2.00000
160 -1.8562 2.00000
161 -1.7955 2.00000
162 -1.7145 2.00000
163 -1.6717 2.00000
164 -0.9573 1.12376
165 0.3224 -0.00000
166 0.3373 -0.00000
167 0.7862 -0.00000
168 0.7877 -0.00000
169 1.4460 -0.00000
170 1.4984 -0.00000
171 1.5618 -0.00000
172 1.5771 -0.00000
173 1.5877 -0.00000
174 1.6082 -0.00000
175 1.7176 -0.00000
176 1.7376 -0.00000
177 1.9118 -0.00000
178 1.9381 -0.00000
179 2.1315 -0.00000
180 2.1604 -0.00000
181 2.1801 -0.00000
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183 2.2974 -0.00000
184 2.3087 -0.00000
185 2.3126 -0.00000
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188 2.3710 -0.00000
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190 2.5471 -0.00000
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200 3.4439 -0.00000
201 3.4797 -0.00000
202 3.4881 -0.00000
203 3.5697 -0.00000
204 3.6136 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7214 2.00000
2 -24.2210 2.00000
3 -23.9914 2.00000
4 -23.2551 2.00000
5 -22.8613 2.00000
6 -22.0638 2.00000
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136 -3.0364 2.00000
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138 -2.9500 2.00000
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140 -2.8077 2.00000
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144 -2.6247 2.00000
145 -2.3322 2.00000
146 -2.2713 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 29951.21822-35758.14462 29607.27405 120.38696 4.72978 71.01795
Hartree 34356.58871-29385.64275 33520.89889 47.87463 32.90478 52.84107
E(xc) -1328.01725 -1329.69529 -1327.42230 0.31628 -0.20745 -0.08126
Local -68565.59624 60878.16512-67351.56539 -165.48707 -48.39306 -126.70028
n-local 889.64745 907.88128 908.32123 -0.53856 0.06025 3.67913
augment -22.50113 -20.71167 -23.97139 -0.55968 0.65846 0.55910
Kinetic 4566.11974 4544.22427 4504.31420 -3.46408 10.20500 -2.31473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9838484 -19.3670092 -17.5940736 -1.4715169 -0.0422385 -0.9990226
in kB -6.0817539 -14.7529586 -13.4024121 -1.1209386 -0.0321755 -0.7610126
external PRESSURE = -11.4123749 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.399E+02 -.852E+02 0.309E+02 -.450E+02 0.861E+02 -.353E+02 0.508E+01 -.918E+00 0.438E+01 0.374E-04 0.217E-03 0.145E-04
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.806E+00 -.468E+01 -.112E-04 -.441E-04 -.135E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.112E+03 -.359E+02 -.529E+01 0.874E+00 0.470E+01 -.461E-05 -.145E-03 -.731E-05
0.416E+02 -.870E+02 -.273E+02 -.467E+02 0.882E+02 0.316E+02 0.511E+01 -.121E+01 -.430E+01 0.621E-04 0.227E-03 -.518E-04
0.295E+02 -.100E+03 0.238E+02 -.314E+02 0.105E+03 -.296E+02 0.212E+01 -.416E+01 0.598E+01 0.174E-03 0.395E-03 -.988E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.878E+00 -.470E+01 -.834E-05 -.143E-03 0.604E-05
-.413E+02 0.110E+03 0.302E+02 0.465E+02 -.111E+03 -.349E+02 -.528E+01 0.898E+00 0.464E+01 -.184E-04 -.466E-04 0.237E-04
-.221E+02 -.129E+03 0.313E+02 0.261E+02 0.135E+03 -.323E+02 -.410E+01 -.653E+01 0.110E+01 -.475E-04 0.293E-03 0.136E-03
0.382E+02 -.837E+02 0.291E+02 -.434E+02 0.847E+02 -.333E+02 0.520E+01 -.990E+00 0.427E+01 0.292E-04 0.240E-03 0.196E-04
-.414E+02 0.111E+03 -.308E+02 0.467E+02 -.112E+03 0.355E+02 -.529E+01 0.899E+00 -.467E+01 -.224E-04 -.491E-04 -.221E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.872E+00 0.470E+01 -.157E-04 -.145E-03 -.297E-05
0.331E+02 -.865E+02 -.309E+02 -.380E+02 0.876E+02 0.352E+02 0.492E+01 -.108E+01 -.432E+01 0.278E-04 0.219E-03 -.466E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.858E+00 -.470E+01 -.517E-06 -.148E-03 0.122E-04
-.412E+02 0.110E+03 0.304E+02 0.464E+02 -.111E+03 -.351E+02 -.527E+01 0.853E+00 0.465E+01 -.310E-04 -.469E-04 0.286E-04
0.990E+01 -.517E+02 -.110E+02 -.103E+02 0.451E+02 0.112E+02 0.366E+00 0.688E+01 -.229E+00 0.416E-04 -.700E-03 -.584E-04
0.519E+02 -.583E+03 -.855E+02 -.589E+02 0.596E+03 0.867E+02 0.687E+01 -.128E+02 -.120E+01 0.279E-03 -.100E-03 0.221E-03
-.220E+03 -.811E+03 -.506E+02 0.263E+03 0.827E+03 0.398E+02 -.434E+02 -.156E+02 0.109E+02 -.232E-02 0.117E-02 -.132E-02
0.118E+03 -.839E+03 0.344E+03 -.134E+03 0.854E+03 -.382E+03 0.161E+02 -.145E+02 0.386E+02 0.117E-02 0.788E-03 0.251E-02
0.319E+02 -.800E+03 -.320E+03 -.403E+02 0.814E+03 0.365E+03 0.836E+01 -.134E+02 -.446E+02 -.927E-03 0.968E-03 -.335E-02
0.201E+03 -.730E+03 -.241E+02 -.226E+03 0.736E+03 0.321E+02 0.250E+02 -.654E+01 -.790E+01 0.244E-02 0.205E-02 0.145E-02
0.109E+02 -.808E+03 -.238E+02 -.865E+01 0.855E+03 0.222E+02 -.229E+01 -.468E+02 0.159E+01 0.731E-04 -.274E-02 -.128E-03
-.242E+03 -.756E+03 0.234E+03 0.274E+03 0.764E+03 -.246E+03 -.321E+02 -.834E+01 0.121E+02 -.145E-02 0.153E-02 0.413E-02
-----------------------------------------------------------------------------------------------
-.575E+02 0.669E+02 0.332E+02 -.114E-12 0.296E-11 0.853E-13 0.576E+02 -.670E+02 -.331E+02 -.828E-03 0.272E-01 0.367E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50966 7.79176 0.68251 -0.001728 0.012706 0.007219
6.51168 9.75600 4.81909 0.001937 -0.001201 0.004786
0.76300 7.78652 2.09224 -0.011939 0.014146 0.002193
0.76589 9.71284 3.45344 -0.024785 -0.009715 -0.003752
6.59370 13.71912 4.75801 -0.032069 -0.080931 -0.077825
0.81386 13.63673 3.31831 0.072122 -0.008180 0.014675
6.52758 11.61541 0.70984 -0.014428 0.000003 -0.023655
6.47965 5.81712 4.79287 0.000126 -0.001291 -0.006521
0.77330 11.61995 2.10847 0.008122 -0.017593 -0.036950
0.73176 5.79844 3.40139 -0.000581 0.009626 -0.003165
2.71646 16.77586 5.59595 0.073064 -0.138885 0.008129
6.51124 7.79931 6.12323 -0.002241 0.005386 -0.001763
6.51785 9.72886 10.16939 -0.004908 -0.004429 -0.004289
0.76603 7.83182 7.52127 -0.009086 -0.008603 -0.008649
0.76941 9.82189 8.79725 0.006071 -0.020610 0.027183
6.51756 13.61449 10.30668 0.030335 0.030798 -0.033859
0.78644 13.75641 8.92623 -0.007515 -0.225024 0.031903
6.52002 11.75383 6.08886 -0.002702 -0.015488 0.008877
6.48049 5.79884 10.21594 0.000238 0.014267 -0.000184
0.76972 11.82364 7.50129 -0.010349 0.012611 0.024208
0.73497 5.83016 8.82945 -0.002644 -0.000904 0.010690
2.67593 7.78757 0.68101 0.010943 0.010898 0.010484
2.67878 9.78182 4.82181 0.013043 -0.011151 -0.024921
4.59064 7.79576 2.09259 0.014531 0.007408 -0.007918
4.59466 9.72334 3.45435 0.033237 -0.019109 -0.015325
2.74395 13.74111 4.71744 0.021641 -0.122861 -0.048036
4.68002 13.65714 3.33092 -0.071272 0.043904 0.062818
2.69766 11.60324 0.73660 0.023327 -0.018529 0.002889
2.64713 5.82414 4.79119 0.002001 -0.009299 -0.012726
4.62581 11.63217 2.10912 -0.003333 0.023486 0.035136
4.56329 5.80564 3.40178 0.006542 0.014525 -0.003461
2.67588 7.81443 6.11344 0.005982 -0.027254 0.020803
2.68038 9.72770 10.17862 0.017154 0.009342 -0.008814
4.58970 7.81153 7.51598 0.014464 0.007663 0.006366
4.59585 9.78971 8.80407 0.011356 -0.008980 0.020764
2.69506 13.58763 10.33753 -0.004761 0.008333 0.005392
4.58732 13.69882 8.90694 0.003111 0.002661 -0.005290
2.68360 11.78362 6.08787 0.015203 0.040811 -0.020117
2.64955 5.79688 10.21707 0.002139 -0.003790 -0.004162
4.59819 11.77401 7.49790 0.015410 0.031087 0.021506
4.56360 5.81625 8.82766 0.005882 0.002816 0.006179
4.50097 16.76396 8.10807 -0.081104 0.001170 -0.004458
2.78355 15.07789 5.61462 0.004652 0.009345 -0.040141
0.85523 14.93504 2.26497 -0.026041 0.005046 -0.002872
2.56431 4.52270 5.86076 -0.001708 0.000503 0.015925
0.64673 4.48929 2.34086 0.008269 0.003298 -0.001394
2.79168 14.91042 0.51784 0.002295 0.012998 0.034656
0.98710 15.27194 8.41282 -0.116514 0.300910 -0.278917
2.56288 4.49239 0.44529 0.003312 -0.007514 0.003426
0.64860 4.54591 7.73931 0.003303 0.005398 -0.006307
6.67131 14.97294 5.80547 0.137194 0.235794 0.047342
4.72472 14.96198 2.28348 -0.010943 -0.002917 -0.001307
6.39414 4.51519 5.86225 0.005740 -0.001695 0.005483
4.48015 4.49785 2.33908 0.004948 0.005579 -0.000434
6.59602 14.93836 0.48906 -0.001214 0.014325 0.009726
4.54710 15.10568 8.09077 0.020256 0.046075 -0.033650
6.39549 4.49247 0.44268 0.009832 0.005292 -0.002191
4.48034 4.52716 7.74322 0.007060 0.003858 -0.003854
0.08370 15.03365 1.61779 -0.004667 0.021140 -0.021834
7.15404 4.43332 6.51513 -0.001826 -0.002749 -0.003079
1.40489 4.39850 1.68841 -0.002106 0.000101 0.005899
2.01661 15.05140 1.15233 -0.007108 0.005907 0.009571
0.69540 15.78947 7.61555 0.277121 -0.083784 0.097314
7.15385 4.40112 1.09475 -0.004697 -0.002201 -0.005657
1.41101 4.45050 7.09095 -0.001168 0.008145 0.002959
7.20481 15.79080 5.63542 -0.104708 -0.126488 0.086122
3.93887 15.07000 1.65488 0.022286 -0.007366 -0.014977
3.32494 4.42794 6.51038 0.000409 0.011857 -0.001364
5.23873 4.40731 1.68698 -0.005613 -0.002449 0.006582
5.83056 15.06323 1.14397 0.022296 -0.000294 0.001497
3.32184 4.40369 1.09711 -0.004253 -0.003992 -0.004168
5.24140 4.43833 7.09213 -0.002376 -0.002991 0.005193
3.29339 19.10751 7.17569 0.006747 0.317712 -0.060356
3.32862 17.42875 7.08830 -0.069501 0.200564 -0.016712
5.98578 17.23784 7.75755 -0.047915 0.006053 0.034781
2.10768 17.26630 4.17223 0.022988 0.108018 0.040255
4.23439 17.16801 9.63280 0.000982 0.010134 -0.022806
1.07284 16.75947 6.21083 0.073111 -0.031917 0.084192
3.34095 20.08867 7.14616 -0.039561 -0.313946 0.061453
4.30821 17.06807 5.02927 -0.303416 -0.297564 -0.006716
-----------------------------------------------------------------------------------
total drift: 0.041224 0.019842 0.079776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8076969086 eV
energy without entropy= -445.7270347234 energy(sigma->0) = -445.78080951
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.703
2 0.723 0.928 0.061 1.713
3 0.725 0.924 0.057 1.705
4 0.723 0.934 0.062 1.720
5 0.707 0.920 0.172 1.798
6 0.714 0.915 0.154 1.784
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.883 0.452 1.927
12 0.725 0.926 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.919 0.060 1.703
16 0.716 0.912 0.153 1.782
17 0.707 0.916 0.184 1.807
18 0.726 0.920 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.913 0.148 1.768
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.725 0.923 0.056 1.704
25 0.723 0.933 0.062 1.719
26 0.705 0.920 0.186 1.811
27 0.716 0.907 0.152 1.774
28 0.727 0.942 0.060 1.728
29 0.707 0.914 0.148 1.769
30 0.727 0.936 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.917 0.154 1.788
37 0.706 0.911 0.176 1.793
38 0.727 0.917 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.629 0.949 0.479 2.058
43 1.241 2.959 0.006 4.206
44 1.247 2.938 0.009 4.194
45 1.247 2.933 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.195
48 1.241 2.954 0.009 4.204
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.943 0.010 4.197
52 1.247 2.938 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.937 0.009 4.193
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.137 0.006 0.000 0.143
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 1.013 2.058 0.006 3.077
75 1.474 3.748 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.470 3.741 0.003 5.215
79 1.471 3.740 0.007 5.217
80 1.478 3.714 0.004 5.196
--------------------------------------------------
tot 61.80 110.33 5.03 177.16
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): 791.971
User time (sec): 790.247
System time (sec): 1.724
Elapsed time (sec): 792.056
Maximum memory used (kb): 1574144.
Average memory used (kb): N/A
Minor page faults: 179546
Major page faults: 0
Voluntary context switches: 8147