./iterations/neb0_image07_iter59_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 21:24:01
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 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.858 0.541 0.438- 51 1.66 6 2.36 27 2.37 18 2.37
6 0.104 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.852 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.662 0.517- 76 1.62 78 1.66 43 1.66 74 1.74 80 1.84
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.38 8 2.39
13 0.850 0.384 0.939- 7 2.34 1 2.36 15 2.36 35 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.38 21 2.39
15 0.100 0.388 0.812- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.104 0.542 0.828- 48 1.67 36 2.34 16 2.35 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 38 2.38 18 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 0.349 0.387 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.358 0.542 0.433- 43 1.65 27 2.36 6 2.37 38 2.39
27 0.610 0.538 0.307- 52 1.68 30 2.36 26 2.36 5 2.37
28 0.352 0.458 0.068- 36 2.33 33 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.603 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.351 0.536 0.953- 47 1.68 28 2.33 17 2.34 37 2.35
37 0.598 0.540 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.37 40 2.37 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 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.596 0.660 0.745- 77 1.60 75 1.60 56 1.63 74 1.72
43 0.369 0.596 0.515- 26 1.65 11 1.66
44 0.111 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.145 0.601 0.765- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.053 0.620 0.720- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.937 0.623 0.516- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.432 0.755 0.661- 79 0.97
74 0.443 0.688 0.649- 42 1.72 11 1.74
75 0.791 0.679 0.715- 42 1.60
76 0.302 0.681 0.378- 11 1.62
77 0.546 0.680 0.879- 42 1.60
78 0.140 0.667 0.564- 11 1.66
79 0.430 0.794 0.664- 73 0.97
80 0.568 0.686 0.490- 11 1.84
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)
0.849223110 0.307512920 0.063071740
0.849680250 0.385234070 0.444880140
0.099306000 0.307380170 0.193106460
0.099682050 0.383575660 0.318265690
0.857788510 0.540743070 0.437951900
0.104379300 0.538227480 0.307665520
0.852201260 0.458961140 0.064970280
0.845386480 0.229661950 0.442250450
0.100672060 0.459009790 0.194492780
0.095280920 0.228914300 0.313978610
0.345361160 0.661609080 0.517147920
0.849422330 0.307901630 0.564852420
0.850447000 0.384097160 0.938957220
0.099667910 0.309053920 0.694153390
0.100256070 0.387648660 0.811573870
0.850298260 0.537852540 0.948826320
0.104108680 0.542468370 0.827607780
0.851058230 0.463891000 0.563002750
0.845419310 0.228893060 0.942652490
0.100153940 0.466958950 0.693601840
0.095662850 0.230052950 0.814803030
0.349013970 0.307435800 0.062926770
0.349196800 0.386573280 0.445335480
0.598857440 0.307687580 0.193172320
0.599402660 0.383959330 0.318495040
0.357980820 0.541523320 0.433006290
0.609705670 0.538309130 0.307265860
0.351545500 0.458141450 0.067975580
0.345300680 0.229853230 0.442079930
0.603460770 0.459105960 0.193458090
0.595347970 0.229151650 0.313997270
0.348927150 0.308556070 0.563919510
0.349495620 0.384036300 0.939607370
0.598766890 0.308237130 0.693568930
0.599474370 0.386230510 0.812358080
0.351088750 0.536159670 0.953279910
0.597892880 0.539546630 0.824586900
0.349295120 0.465264060 0.563047920
0.345508110 0.228861480 0.942801950
0.599702140 0.464483280 0.692089460
0.595326090 0.229564410 0.814631520
0.596008540 0.659771910 0.744629260
0.368610240 0.596300290 0.515189810
0.110775350 0.589869230 0.210723590
0.334615610 0.178407190 0.540816730
0.084289870 0.177167650 0.216084800
0.365041270 0.588642930 0.047701470
0.145440530 0.601344610 0.765494280
0.334338780 0.177255990 0.041019200
0.084557370 0.179224510 0.714336320
0.862951310 0.591755450 0.533359040
0.615146910 0.590785720 0.212365190
0.834344310 0.178232950 0.541014140
0.584546200 0.177465020 0.215919910
0.860481940 0.589996060 0.044729400
0.597257380 0.595260880 0.745348140
0.834443710 0.177265670 0.040850560
0.584575550 0.178599000 0.714606230
0.010922940 0.593050540 0.150232970
0.933439660 0.175106660 0.601315280
0.183134240 0.173713660 0.155792920
0.263654220 0.594073460 0.105583390
0.052849080 0.619797060 0.719753700
0.933356970 0.173813860 0.101076910
0.183921430 0.175648770 0.654375670
0.936649980 0.622659760 0.515548750
0.513417120 0.594091380 0.153135790
0.433734790 0.174846550 0.600923540
0.683445970 0.174033260 0.155659490
0.760846570 0.594397730 0.105013380
0.433261040 0.173877080 0.101264630
0.683794380 0.175260340 0.654421660
0.432003750 0.755427430 0.661029230
0.443285430 0.687748640 0.648778870
0.791048920 0.678971730 0.714673850
0.301988240 0.681014530 0.378402620
0.545639260 0.680493760 0.879340290
0.139551480 0.667028790 0.564234030
0.429798440 0.793623430 0.664467870
0.568128810 0.686082720 0.489621610
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)
0.84922311 0.30751292 0.06307174
0.84968025 0.38523407 0.44488014
0.09930600 0.30738017 0.19310646
0.09968205 0.38357566 0.31826569
0.85778851 0.54074307 0.43795190
0.10437930 0.53822748 0.30766552
0.85220126 0.45896114 0.06497028
0.84538648 0.22966195 0.44225045
0.10067206 0.45900979 0.19449278
0.09528092 0.22891430 0.31397861
0.34536116 0.66160908 0.51714792
0.84942233 0.30790163 0.56485242
0.85044700 0.38409716 0.93895722
0.09966791 0.30905392 0.69415339
0.10025607 0.38764866 0.81157387
0.85029826 0.53785254 0.94882632
0.10410868 0.54246837 0.82760778
0.85105823 0.46389100 0.56300275
0.84541931 0.22889306 0.94265249
0.10015394 0.46695895 0.69360184
0.09566285 0.23005295 0.81480303
0.34901397 0.30743580 0.06292677
0.34919680 0.38657328 0.44533548
0.59885744 0.30768758 0.19317232
0.59940266 0.38395933 0.31849504
0.35798082 0.54152332 0.43300629
0.60970567 0.53830913 0.30726586
0.35154550 0.45814145 0.06797558
0.34530068 0.22985323 0.44207993
0.60346077 0.45910596 0.19345809
0.59534797 0.22915165 0.31399727
0.34892715 0.30855607 0.56391951
0.34949562 0.38403630 0.93960737
0.59876689 0.30823713 0.69356893
0.59947437 0.38623051 0.81235808
0.35108875 0.53615967 0.95327991
0.59789288 0.53954663 0.82458690
0.34929512 0.46526406 0.56304792
0.34550811 0.22886148 0.94280195
0.59970214 0.46448328 0.69208946
0.59532609 0.22956441 0.81463152
0.59600854 0.65977191 0.74462926
0.36861024 0.59630029 0.51518981
0.11077535 0.58986923 0.21072359
0.33461561 0.17840719 0.54081673
0.08428987 0.17716765 0.21608480
0.36504127 0.58864293 0.04770147
0.14544053 0.60134461 0.76549428
0.33433878 0.17725599 0.04101920
0.08455737 0.17922451 0.71433632
0.86295131 0.59175545 0.53335904
0.61514691 0.59078572 0.21236519
0.83434431 0.17823295 0.54101414
0.58454620 0.17746502 0.21591991
0.86048194 0.58999606 0.04472940
0.59725738 0.59526088 0.74534814
0.83444371 0.17726567 0.04085056
0.58457555 0.17859900 0.71460623
0.01092294 0.59305054 0.15023297
0.93343966 0.17510666 0.60131528
0.18313424 0.17371366 0.15579292
0.26365422 0.59407346 0.10558339
0.05284908 0.61979706 0.71975370
0.93335697 0.17381386 0.10107691
0.18392143 0.17564877 0.65437567
0.93664998 0.62265976 0.51554875
0.51341712 0.59409138 0.15313579
0.43373479 0.17484655 0.60092354
0.68344597 0.17403326 0.15565949
0.76084657 0.59439773 0.10501338
0.43326104 0.17387708 0.10126463
0.68379438 0.17526034 0.65442166
0.43200375 0.75542743 0.66102923
0.44328543 0.68774864 0.64877887
0.79104892 0.67897173 0.71467385
0.30198824 0.68101453 0.37840262
0.54563926 0.68049376 0.87934029
0.13955148 0.66702879 0.56423403
0.42979844 0.79362343 0.66446787
0.56812881 0.68608272 0.48962161
position of ions in cartesian coordinates (Angst):
6.50768161 7.78813371 0.68352485
6.51118472 9.75651510 4.82128175
0.76099181 7.78477166 2.09274491
0.76387352 9.71451388 3.44912803
6.57331913 13.69496714 4.74619861
0.79986901 13.63125680 3.33425123
6.53050348 11.62374162 0.70409982
6.47828113 5.81646448 4.79278311
0.77146006 11.62497374 2.10776882
0.73014722 5.79752934 3.40266783
2.64653711 16.75604388 5.60446647
6.50920826 7.79797826 6.12145254
6.51706041 9.72772149 10.17572352
0.76376516 7.82716139 7.52272077
0.76827229 9.81766749 8.79523704
6.51592060 13.62176100 10.28267752
0.79779523 13.73866243 8.96900069
6.52174432 11.74859624 6.10140718
6.47853271 5.79699142 10.21577012
0.76748966 11.82629576 7.51674348
0.73307399 5.82636702 8.83023228
2.67452895 7.78618056 0.68195377
2.67593000 9.79043220 4.82621638
4.58910445 7.79255719 2.09345866
4.59328252 9.72423078 3.45161356
2.74324282 13.71472791 4.69260175
4.67223552 13.63332469 3.32992001
2.69392832 11.60298199 0.73666903
2.64607364 5.82130887 4.79093514
4.62438023 11.62740936 2.09655562
4.56221103 5.80354052 3.40287005
2.67386364 7.81455274 6.11134235
2.67821989 9.72618014 10.18276937
4.58841055 7.80647520 7.51638682
4.59383204 9.78175114 8.80373573
2.69042820 13.57888703 10.33094224
4.58171293 13.66466586 8.93626263
2.67668343 11.78337064 6.10189670
2.64766320 5.79619161 10.21738986
4.59557747 11.76359645 7.50035342
4.56204336 5.81399416 8.82837359
4.56727304 16.70951535 8.06974089
2.82469713 15.10202040 5.58324592
0.84888258 14.93914609 2.28366633
2.56419288 4.51837618 5.86097152
0.64592170 4.48698334 2.34176716
2.79734776 14.90808857 0.51695323
1.11452533 15.22977386 8.29586054
2.56207151 4.48922065 0.44453574
0.64797158 4.53907579 7.74144843
6.61288218 14.98691688 5.78015059
4.71393229 14.96235730 2.30145678
6.39366388 4.51396334 5.86311090
4.47943599 4.49451459 2.33998020
6.59395915 14.94235821 0.48474414
4.57684303 15.07569610 8.07753158
6.39442559 4.48946581 0.44270814
4.47966090 4.52323399 7.74437351
0.08370358 15.01971659 1.62811376
7.15304146 4.43478629 6.51661003
1.40337599 4.39950690 1.68836838
2.02040865 15.04562326 1.14423465
0.40498778 15.69710430 7.80015798
7.15240780 4.40204458 1.09539675
1.40940831 4.44851588 7.09163927
7.17764246 15.76960561 5.58713585
3.93436673 15.04607711 1.65957237
3.32375307 4.42819869 6.51236464
5.23731481 4.40760115 1.68692236
5.83044335 15.05383579 1.13805730
3.32012268 4.40364570 1.09743112
5.23998471 4.43867842 7.09213768
3.31048794 19.13210618 7.16374563
3.39694058 17.41805961 7.03098530
6.06188698 17.19577383 7.74510633
2.31416608 17.24751019 4.10084758
4.18128821 17.23432106 9.52963935
1.06939695 16.89330454 6.11475088
3.29358843 20.09946571 7.20101107
4.35362788 17.37586818 5.30615669
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2352
Maximum index for augmentation-charges 4217 (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) : 0.2100161E+04 (-0.1160116E+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 = 23559.38301173
-Hartree energ DENC = -37738.66914339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94612156
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01673086
eigenvalues EBANDS = -530.60350336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.16057029 eV
energy without entropy = 2100.14383943 energy(sigma->0) = 2100.15499334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238645E+04 (-0.2149169E+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 = 23559.38301173
-Hartree energ DENC = -37738.66914339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94612156
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00932721
eigenvalues EBANDS = -2769.22271953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.48470395 eV
energy without entropy = -138.47537675 energy(sigma->0) = -138.48159489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3261156E+03 (-0.3214855E+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 = 23559.38301173
-Hartree energ DENC = -37738.66914339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94612156
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02699339
eigenvalues EBANDS = -3095.32067870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.60032931 eV
energy without entropy = -464.57333591 energy(sigma->0) = -464.59133151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1304790E+02 (-0.1299906E+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 = 23559.38301173
-Hartree energ DENC = -37738.66914339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94612156
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02630492
eigenvalues EBANDS = -3108.36926414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.64822627 eV
energy without entropy = -477.62192136 energy(sigma->0) = -477.63945797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4730132E+00 (-0.4727400E+00)
number of electron 326.0000115 magnetization
augmentation part 12.2133572 magnetization
Broyden mixing:
rms(total) = 0.42724E+01 rms(broyden)= 0.42690E+01
rms(prec ) = 0.44679E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -37738.66914339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94612156
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02635243
eigenvalues EBANDS = -3108.84222986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.12123950 eV
energy without entropy = -478.09488707 energy(sigma->0) = -478.11245535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2961910E+02 (-0.1469623E+02)
number of electron 326.0000113 magnetization
augmentation part 9.3732504 magnetization
Broyden mixing:
rms(total) = 0.27035E+01 rms(broyden)= 0.27013E+01
rms(prec ) = 0.27575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
0.8998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38147.29644276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36051580
PAW double counting = 19866.13032096 -19197.20262981
entropy T*S EENTRO = 0.04589670
eigenvalues EBANDS = -2690.80468897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.50214215 eV
energy without entropy = -448.54803885 energy(sigma->0) = -448.51744105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2545595E+01 (-0.2510893E+01)
number of electron 326.0000115 magnetization
augmentation part 8.9233540 magnetization
Broyden mixing:
rms(total) = 0.12308E+01 rms(broyden)= 0.12304E+01
rms(prec ) = 0.12592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
1.0636 1.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38191.25757143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21572373
PAW double counting = 26754.33381547 -26085.30271293
entropy T*S EENTRO = -0.06743284
eigenvalues EBANDS = -2648.14325545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95654752 eV
energy without entropy = -445.88911468 energy(sigma->0) = -445.93406991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7046411E-01 (-0.5920117E+00)
number of electron 326.0000113 magnetization
augmentation part 9.0417639 magnetization
Broyden mixing:
rms(total) = 0.74226E+00 rms(broyden)= 0.74116E+00
rms(prec ) = 0.79289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
1.4944 1.1533 0.6762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38195.85587032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.20404685
PAW double counting = 30771.18956992 -30101.52804054
entropy T*S EENTRO = 0.01850638
eigenvalues EBANDS = -2646.17918164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88608341 eV
energy without entropy = -445.90458979 energy(sigma->0) = -445.89225221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.8532587E+00 (-0.1624706E+01)
number of electron 326.0000119 magnetization
augmentation part 9.5132250 magnetization
Broyden mixing:
rms(total) = 0.86340E+00 rms(broyden)= 0.85836E+00
rms(prec ) = 0.98408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
2.2356 0.9375 0.9375 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38219.81203630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.02392065
PAW double counting = 32693.72952832 -32024.00120207
entropy T*S EENTRO = -0.02969295
eigenvalues EBANDS = -2624.91474565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.73934206 eV
energy without entropy = -446.70964911 energy(sigma->0) = -446.72944441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.1244233E+01 (-0.1302050E+00)
number of electron 326.0000110 magnetization
augmentation part 9.1053492 magnetization
Broyden mixing:
rms(total) = 0.36746E+00 rms(broyden)= 0.35774E+00
rms(prec ) = 0.40100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
2.3738 0.9770 0.9770 0.7143 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38251.74107742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88057378
PAW double counting = 34617.14028943 -33947.72928260
entropy T*S EENTRO = -0.01400122
eigenvalues EBANDS = -2594.29649730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49510939 eV
energy without entropy = -445.48110817 energy(sigma->0) = -445.49044232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6559161E-01 (-0.8448762E-01)
number of electron 326.0000113 magnetization
augmentation part 9.1421820 magnetization
Broyden mixing:
rms(total) = 0.14107E+00 rms(broyden)= 0.14062E+00
rms(prec ) = 0.15538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
2.3665 1.1542 0.9222 0.9222 0.6446 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38258.64676815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40498236
PAW double counting = 34929.23685006 -34259.75631431
entropy T*S EENTRO = -0.02598563
eigenvalues EBANDS = -2587.90716804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42951778 eV
energy without entropy = -445.40353215 energy(sigma->0) = -445.42085590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4672418E-03 (-0.1064502E-01)
number of electron 326.0000115 magnetization
augmentation part 9.1816468 magnetization
Broyden mixing:
rms(total) = 0.70300E-01 rms(broyden)= 0.69383E-01
rms(prec ) = 0.74031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
2.3715 1.6886 0.8852 0.8852 0.7275 0.7275 0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38258.55971275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47603690
PAW double counting = 34825.92797696 -34156.35586616
entropy T*S EENTRO = -0.04790327
eigenvalues EBANDS = -2588.13540264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42998502 eV
energy without entropy = -445.38208175 energy(sigma->0) = -445.41401726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5155939E-02 (-0.2691178E-02)
number of electron 326.0000114 magnetization
augmentation part 9.1586124 magnetization
Broyden mixing:
rms(total) = 0.55170E-01 rms(broyden)= 0.55044E-01
rms(prec ) = 0.60447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
2.5041 2.5041 0.8997 0.8997 0.7754 0.7754 0.7540 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38259.32948138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57891321
PAW double counting = 34748.96398776 -34079.37535548
entropy T*S EENTRO = -0.03600946
eigenvalues EBANDS = -2587.50208154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43514096 eV
energy without entropy = -445.39913150 energy(sigma->0) = -445.42313781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3665982E-02 (-0.1585810E-02)
number of electron 326.0000114 magnetization
augmentation part 9.1922774 magnetization
Broyden mixing:
rms(total) = 0.47357E-01 rms(broyden)= 0.46867E-01
rms(prec ) = 0.55199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
2.6388 2.6388 0.9172 0.9172 0.7920 0.7920 0.3142 0.7094 0.7094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38259.52450272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59370742
PAW double counting = 34594.12119842 -33924.47010828
entropy T*S EENTRO = -0.05161868
eigenvalues EBANDS = -2587.37236903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43880694 eV
energy without entropy = -445.38718826 energy(sigma->0) = -445.42160071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1829940E-04 (-0.4670939E-03)
number of electron 326.0000114 magnetization
augmentation part 9.1754637 magnetization
Broyden mixing:
rms(total) = 0.23774E-01 rms(broyden)= 0.23280E-01
rms(prec ) = 0.26866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
2.7588 2.4457 1.0713 0.8775 0.8775 0.8369 0.8369 0.7650 0.3144 0.4805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38259.44692862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62451211
PAW double counting = 34558.49636223 -33888.83781987
entropy T*S EENTRO = -0.03896476
eigenvalues EBANDS = -2587.50083567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43878864 eV
energy without entropy = -445.39982389 energy(sigma->0) = -445.42580039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9633646E-03 (-0.8983417E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1795342 magnetization
Broyden mixing:
rms(total) = 0.88631E-02 rms(broyden)= 0.88528E-02
rms(prec ) = 0.11588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
2.9160 2.4212 1.6017 0.9495 0.9495 0.7784 0.7784 0.8853 0.7796 0.3144
0.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38259.94221436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66180158
PAW double counting = 34579.64659612 -33909.99312105
entropy T*S EENTRO = -0.04218168
eigenvalues EBANDS = -2587.03551855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43975201 eV
energy without entropy = -445.39757032 energy(sigma->0) = -445.42569144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2712796E-02 (-0.1414153E-03)
number of electron 326.0000114 magnetization
augmentation part 9.1813862 magnetization
Broyden mixing:
rms(total) = 0.68929E-02 rms(broyden)= 0.68486E-02
rms(prec ) = 0.88741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.8239 2.3028 2.3028 0.8951 0.8951 0.9375 0.9375 0.7953 0.7953 0.7761
0.3144 0.5081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38259.96271603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68416464
PAW double counting = 34569.94919298 -33900.29393362
entropy T*S EENTRO = -0.04362985
eigenvalues EBANDS = -2587.04042886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44246480 eV
energy without entropy = -445.39883495 energy(sigma->0) = -445.42792152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1312695E-02 (-0.2851762E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1804465 magnetization
Broyden mixing:
rms(total) = 0.39315E-02 rms(broyden)= 0.39188E-02
rms(prec ) = 0.54407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
3.1288 2.4112 2.4112 1.2217 0.9653 0.9653 0.3144 0.9330 0.9330 0.7562
0.7562 0.7306 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38259.76562623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68386441
PAW double counting = 34572.94748782 -33903.29489481
entropy T*S EENTRO = -0.04264504
eigenvalues EBANDS = -2587.23684959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44377750 eV
energy without entropy = -445.40113246 energy(sigma->0) = -445.42956248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2050944E-02 (-0.5872170E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1829885 magnetization
Broyden mixing:
rms(total) = 0.57173E-02 rms(broyden)= 0.57052E-02
rms(prec ) = 0.67327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
3.5232 2.3960 2.3960 1.4004 0.9438 0.9438 0.3144 0.9495 0.9495 0.7801
0.7801 0.8214 0.6563 0.5151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38259.40551823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67995626
PAW double counting = 34563.38908562 -33893.73557224
entropy T*S EENTRO = -0.04350852
eigenvalues EBANDS = -2587.59515727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44582844 eV
energy without entropy = -445.40231991 energy(sigma->0) = -445.43132560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7732260E-03 (-0.1724840E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1819332 magnetization
Broyden mixing:
rms(total) = 0.29185E-02 rms(broyden)= 0.28936E-02
rms(prec ) = 0.33113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
4.0256 2.5796 2.0611 1.6300 1.1130 1.1130 1.0221 1.0221 0.3144 0.7940
0.7940 0.7318 0.7318 0.7121 0.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38259.26630007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68073235
PAW double counting = 34561.68438267 -33892.03082706
entropy T*S EENTRO = -0.04257992
eigenvalues EBANDS = -2587.73689557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44660167 eV
energy without entropy = -445.40402175 energy(sigma->0) = -445.43240836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6580254E-03 (-0.1674891E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1825617 magnetization
Broyden mixing:
rms(total) = 0.34237E-02 rms(broyden)= 0.34186E-02
rms(prec ) = 0.39441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
4.2883 2.7045 2.3490 1.6507 1.1223 1.1223 0.9843 0.9843 0.3144 0.8738
0.8738 0.7800 0.7800 0.7800 0.5177 0.6380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38259.11349575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68052515
PAW double counting = 34564.66823127 -33895.01306491
entropy T*S EENTRO = -0.04303932
eigenvalues EBANDS = -2587.89130207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44725969 eV
energy without entropy = -445.40422038 energy(sigma->0) = -445.43291325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.3451111E-03 (-0.3934660E-05)
number of electron 326.0000114 magnetization
augmentation part 9.1817605 magnetization
Broyden mixing:
rms(total) = 0.17225E-02 rms(broyden)= 0.17173E-02
rms(prec ) = 0.19578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4234
6.1403 2.7739 2.5023 1.8882 1.0097 1.0097 1.2007 1.1695 0.9591 0.9591
0.3144 0.7843 0.7843 0.7690 0.7690 0.5174 0.6477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38259.02963971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68226247
PAW double counting = 34571.09183522 -33901.43831148
entropy T*S EENTRO = -0.04271582
eigenvalues EBANDS = -2587.97592142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44760480 eV
energy without entropy = -445.40488898 energy(sigma->0) = -445.43336620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2746820E-03 (-0.4400678E-05)
number of electron 326.0000114 magnetization
augmentation part 9.1814697 magnetization
Broyden mixing:
rms(total) = 0.18083E-02 rms(broyden)= 0.18079E-02
rms(prec ) = 0.20483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
6.6809 2.9475 2.3188 2.3188 1.0583 1.0583 1.1385 1.1385 0.9608 0.9608
0.3144 0.7803 0.7803 0.8556 0.8556 0.7981 0.5180 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38258.90994488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68221583
PAW double counting = 34572.85671293 -33903.20401995
entropy T*S EENTRO = -0.04280130
eigenvalues EBANDS = -2588.09492804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44787948 eV
energy without entropy = -445.40507818 energy(sigma->0) = -445.43361238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.7725960E-04 (-0.2251723E-05)
number of electron 326.0000114 magnetization
augmentation part 9.1810714 magnetization
Broyden mixing:
rms(total) = 0.81300E-03 rms(broyden)= 0.78896E-03
rms(prec ) = 0.89650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
6.9588 3.0149 2.3322 2.3322 1.2197 1.2197 0.9877 0.9877 0.3144 0.9701
0.9701 1.0496 0.7882 0.7882 0.8180 0.8180 0.7561 0.5180 0.6134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38258.80516866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67865389
PAW double counting = 34571.67044474 -33902.01729129
entropy T*S EENTRO = -0.04238713
eigenvalues EBANDS = -2588.19709424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44795674 eV
energy without entropy = -445.40556961 energy(sigma->0) = -445.43382770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4748169E-04 (-0.4986158E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1811646 magnetization
Broyden mixing:
rms(total) = 0.59735E-03 rms(broyden)= 0.59693E-03
rms(prec ) = 0.67049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
7.4278 3.0341 2.4589 2.4589 1.9516 1.0458 1.0458 0.3144 0.9232 0.9232
0.9563 0.9563 1.0350 1.0350 0.7827 0.7827 0.8001 0.8001 0.5180 0.6147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38258.76608869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67850962
PAW double counting = 34571.55274947 -33901.89950462
entropy T*S EENTRO = -0.04242436
eigenvalues EBANDS = -2588.23613158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44800423 eV
energy without entropy = -445.40557986 energy(sigma->0) = -445.43386277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4844804E-04 (-0.4812002E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1812322 magnetization
Broyden mixing:
rms(total) = 0.30482E-03 rms(broyden)= 0.30447E-03
rms(prec ) = 0.35002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
7.5747 3.2825 2.3834 2.3834 2.1781 1.0396 1.0396 0.9887 0.9887 1.0756
1.0756 0.9861 0.9861 0.3144 0.7834 0.7834 0.7969 0.7969 0.7526 0.5181
0.6103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38258.70642125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67805675
PAW double counting = 34571.18861121 -33901.53493459
entropy T*S EENTRO = -0.04245519
eigenvalues EBANDS = -2588.29579554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44805267 eV
energy without entropy = -445.40559748 energy(sigma->0) = -445.43390094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1670421E-04 (-0.1343001E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1812530 magnetization
Broyden mixing:
rms(total) = 0.21086E-03 rms(broyden)= 0.21043E-03
rms(prec ) = 0.23722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
7.7331 3.5431 2.7182 2.2413 1.7146 1.7146 1.6138 1.0737 1.0737 0.3144
0.9651 0.9651 0.9681 0.9681 0.7845 0.7845 0.8723 0.8723 0.7758 0.7758
0.5180 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38258.68085935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67804948
PAW double counting = 34571.43580669 -33901.78220618
entropy T*S EENTRO = -0.04247807
eigenvalues EBANDS = -2588.32126788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44806938 eV
energy without entropy = -445.40559131 energy(sigma->0) = -445.43391002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1523838E-04 (-0.1388425E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1812179 magnetization
Broyden mixing:
rms(total) = 0.17516E-03 rms(broyden)= 0.17510E-03
rms(prec ) = 0.19841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
7.7963 3.9069 2.8116 2.2181 2.2181 1.3573 1.3573 1.0662 1.0662 0.3144
1.0119 1.0119 0.9497 0.9497 0.9619 0.9619 0.7842 0.7842 0.8408 0.8408
0.7662 0.5180 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38258.64688236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67804901
PAW double counting = 34571.29925154 -33901.64578088
entropy T*S EENTRO = -0.04247345
eigenvalues EBANDS = -2588.35513442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44808462 eV
energy without entropy = -445.40561117 energy(sigma->0) = -445.43392680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4121390E-05 (-0.4254212E-07)
number of electron 326.0000114 magnetization
augmentation part 9.1812179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.38301173
-Hartree energ DENC = -38258.63315839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67797366
PAW double counting = 34571.30246515 -33901.64893719
entropy T*S EENTRO = -0.04250830
eigenvalues EBANDS = -2588.36880961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44808874 eV
energy without entropy = -445.40558044 energy(sigma->0) = -445.43391930
--------------------------------------------------------------------------------------------------------
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 -89.7784 2 -89.7969 3 -89.7748 4 -89.7702 5 -89.9343
6 -89.9289 7 -89.6301 8 -90.1165 9 -89.6297 10 -90.1082
11 -90.3023 12 -89.7386 13 -89.7727 14 -89.7534 15 -89.8263
16 -89.8653 17 -89.8229 18 -89.7569 19 -90.1102 20 -89.7685
21 -90.1203 22 -89.7689 23 -89.8229 24 -89.7802 25 -89.7757
26 -89.9738 27 -89.9156 28 -89.5982 29 -90.1226 30 -89.6206
31 -90.1096 32 -89.7542 33 -89.7758 34 -89.7490 35 -89.8241
36 -89.8002 37 -89.9980 38 -89.7712 39 -90.1030 40 -89.7878
41 -90.1174 42 -90.5421 43 -76.2284 44 -76.6624 45 -76.9017
46 -76.8989 47 -76.6236 48 -76.3231 49 -76.8971 50 -76.9021
51 -76.4542 52 -76.6532 53 -76.8910 54 -76.8986 55 -76.6621
56 -76.5959 57 -76.9031 58 -76.8937 59 -39.8511 60 -40.2071
61 -40.2337 62 -39.8470 63 -40.0499 64 -40.2383 65 -40.2099
66 -40.1696 67 -39.7894 68 -40.2172 69 -40.2334 70 -39.8278
71 -40.2334 72 -40.2021 73 -38.1534 74 -69.0697 75 -80.7622
76 -79.8134 77 -80.5929 78 -80.0705 79 -78.1733 80 -80.0926
E-fermi : -0.8055 XC(G=0): -5.5335 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0855 2.00000
2 -24.5893 2.00000
3 -24.4947 2.00000
4 -23.8606 2.00000
5 -23.4510 2.00000
6 -22.4813 2.00000
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130 -3.4672 2.00000
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133 -3.3882 2.00000
134 -3.3354 2.00000
135 -3.2949 2.00000
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138 -2.5731 2.00000
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140 -2.5105 2.00000
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142 -2.3433 2.00000
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145 -2.2600 2.00000
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148 -2.2113 2.00000
149 -2.1644 2.00000
150 -2.1596 2.00000
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153 -1.9939 2.00000
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155 -1.8864 2.00000
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157 -1.7186 2.00000
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159 -1.5600 2.00000
160 -1.3691 2.00050
161 -1.1078 2.05425
162 -0.8851 1.61846
163 -0.7621 0.64285
164 -0.5683 -0.07042
165 0.3903 -0.00000
166 0.7088 -0.00000
167 0.7119 -0.00000
168 0.7779 -0.00000
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170 0.7933 -0.00000
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173 1.0306 -0.00000
174 1.0682 -0.00000
175 1.1222 -0.00000
176 1.2782 -0.00000
177 1.2986 -0.00000
178 1.4455 -0.00000
179 1.6450 -0.00000
180 1.6655 -0.00000
181 1.7741 -0.00000
182 1.7844 -0.00000
183 2.1472 -0.00000
184 2.1575 -0.00000
185 2.2218 -0.00000
186 2.2959 -0.00000
187 2.3317 -0.00000
188 2.3648 -0.00000
189 2.4760 -0.00000
190 2.5195 -0.00000
191 2.5456 -0.00000
192 2.5728 -0.00000
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194 2.6411 -0.00000
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196 2.8853 -0.00000
197 2.8956 -0.00000
198 2.9450 -0.00000
199 3.0524 -0.00000
200 3.1954 -0.00000
201 3.2410 -0.00000
202 3.2635 -0.00000
203 3.2688 -0.00000
204 3.2988 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0843 2.00000
2 -24.5882 2.00000
3 -24.4957 2.00000
4 -23.8595 2.00000
5 -23.4505 2.00000
6 -22.4803 2.00000
7 -21.4789 2.00000
8 -21.4775 2.00000
9 -21.4457 2.00000
10 -21.4442 2.00000
11 -21.3084 2.00000
12 -21.2885 2.00000
13 -20.7871 2.00000
14 -20.7858 2.00000
15 -20.7480 2.00000
16 -20.7454 2.00000
17 -20.7222 2.00000
18 -20.6280 2.00000
19 -20.5373 2.00000
20 -20.4742 2.00000
21 -20.4656 2.00000
22 -20.1973 2.00000
23 -15.5103 2.00000
24 -11.7518 2.00000
25 -11.7428 2.00000
26 -11.1236 2.00000
27 -11.0998 2.00000
28 -10.8860 2.00000
29 -10.8542 2.00000
30 -10.7482 2.00000
31 -10.7320 2.00000
32 -10.6349 2.00000
33 -10.5293 2.00000
34 -10.4387 2.00000
35 -10.4056 2.00000
36 -10.2494 2.00000
37 -10.2140 2.00000
38 -10.1970 2.00000
39 -10.1355 2.00000
40 -9.6408 2.00000
41 -9.6004 2.00000
42 -9.5699 2.00000
43 -9.4825 2.00000
44 -9.4633 2.00000
45 -9.3183 2.00000
46 -9.3138 2.00000
47 -9.2993 2.00000
48 -9.2016 2.00000
49 -9.0602 2.00000
50 -8.6149 2.00000
51 -8.5747 2.00000
52 -8.5374 2.00000
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55 -8.2782 2.00000
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62 -7.3781 2.00000
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66 -7.0674 2.00000
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70 -6.6079 2.00000
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142 -2.9325 2.00000
143 -2.8164 2.00000
144 -2.7962 2.00000
145 -2.5878 2.00000
146 -2.5358 2.00000
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148 -2.3372 2.00000
149 -2.3204 2.00000
150 -2.2541 2.00000
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152 -2.1433 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.4943 2.00000
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160 -1.1716 2.02657
161 -1.1626 2.02996
162 -0.9937 2.03579
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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 29712.51695-35404.48005 29251.28031 98.13355 37.22188 83.20071
Hartree 34094.36034-29043.09230 33207.29444 38.37590 45.65688 67.18396
E(xc) -1327.82475 -1329.51337 -1327.33300 0.26547 -0.06213 -0.01840
Local -68059.78450 60178.81454-66686.09550 -137.67699 -88.45354 -155.53542
n-local 894.08815 906.82552 909.54131 -0.83774 -0.16919 1.74133
augment -23.49073 -20.40841 -24.04802 -0.20663 0.19276 1.06041
Kinetic 4560.19874 4546.41096 4507.02093 -0.10092 5.07172 1.70982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3791341 -20.8864520 -17.7828956 -2.0473554 -0.5416117 -0.6575808
in kB -4.0975941 -15.9104051 -13.5462486 -1.5595877 -0.4125766 -0.5009169
external PRESSURE = -11.1847493 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.109E+03 0.304E+02 0.466E+02 -.110E+03 -.351E+02 -.528E+01 0.864E+00 0.465E+01 -.134E-04 0.139E-03 0.121E-04
-.293E+02 -.126E+03 0.331E+02 0.337E+02 0.133E+03 -.344E+02 -.449E+01 -.648E+01 0.133E+01 -.403E-04 -.227E-03 0.227E-04
0.372E+02 -.812E+02 0.298E+02 -.423E+02 0.821E+02 -.342E+02 0.512E+01 -.813E+00 0.432E+01 0.160E-03 -.119E-03 0.157E-03
-.413E+02 0.110E+03 -.309E+02 0.466E+02 -.111E+03 0.356E+02 -.529E+01 0.866E+00 -.468E+01 -.229E-04 0.136E-03 -.385E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.529E+01 0.846E+00 0.471E+01 0.102E-04 0.270E-04 -.195E-04
0.345E+02 -.856E+02 -.318E+02 -.396E+02 0.866E+02 0.363E+02 0.505E+01 -.100E+01 -.444E+01 -.982E-04 -.117E-03 0.124E-03
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.836E+00 -.471E+01 -.549E-05 0.271E-04 0.150E-04
-.412E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.823E+00 0.467E+01 0.277E-04 0.139E-03 -.273E-04
0.529E+01 -.488E+02 -.674E+01 -.519E+01 0.414E+02 0.647E+01 -.116E+00 0.745E+01 0.277E+00 -.268E-04 0.190E-03 0.105E-04
0.624E+02 -.568E+03 -.105E+03 -.699E+02 0.582E+03 0.108E+03 0.737E+01 -.137E+02 -.262E+01 -.240E-03 -.538E-03 0.133E-04
-.223E+03 -.796E+03 -.711E+02 0.266E+03 0.812E+03 0.611E+02 -.429E+02 -.164E+02 0.101E+02 0.280E-03 -.958E-03 0.425E-04
0.880E+02 -.815E+03 0.361E+03 -.970E+02 0.830E+03 -.403E+03 0.891E+01 -.150E+02 0.419E+02 -.247E-03 -.114E-02 0.283E-03
0.410E+02 -.800E+03 -.329E+03 -.532E+02 0.817E+03 0.372E+03 0.124E+02 -.171E+02 -.430E+02 0.242E-03 -.969E-03 -.556E-05
0.216E+03 -.742E+03 -.102E+02 -.250E+03 0.749E+03 0.222E+02 0.339E+02 -.745E+01 -.121E+02 -.382E-03 -.996E-03 -.265E-03
0.216E+02 -.811E+03 -.384E+02 -.225E+02 0.860E+03 0.402E+02 0.841E+00 -.490E+02 -.182E+01 -.900E-04 0.164E-03 -.420E-04
-.240E+03 -.791E+03 0.247E+03 0.265E+03 0.801E+03 -.256E+03 -.246E+02 -.113E+02 0.887E+01 0.265E-03 -.104E-02 -.942E-03
-----------------------------------------------------------------------------------------------
-.618E+02 0.568E+02 0.294E+02 -.568E-13 0.307E-11 0.284E-12 0.619E+02 -.567E+02 -.294E+02 -.663E-03 -.108E-01 -.288E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50768 7.78813 0.68352 -0.002268 0.026853 0.013319
6.51118 9.75652 4.82128 0.002254 0.003817 -0.004993
0.76099 7.78477 2.09274 -0.002567 0.016465 0.005279
0.76387 9.71451 3.44913 -0.017238 0.006167 0.021014
6.57332 13.69497 4.74620 -0.004338 0.042396 0.036011
0.79987 13.63126 3.33425 0.113031 0.039013 0.000232
6.53050 11.62374 0.70410 0.004883 -0.003257 -0.038006
6.47828 5.81646 4.79278 -0.000185 -0.015142 -0.006512
0.77146 11.62497 2.10777 0.005758 -0.052405 -0.052961
0.73015 5.79753 3.40267 0.001945 -0.001946 0.000313
2.64654 16.75604 5.60447 0.168804 0.131943 -0.266300
6.50921 7.79798 6.12145 0.005186 0.004709 0.018009
6.51706 9.72772 10.17572 -0.000636 0.004231 -0.030099
0.76377 7.82716 7.52272 0.000289 -0.009786 -0.028707
0.76827 9.81767 8.79524 -0.007796 -0.047428 0.042977
6.51592 13.62176 10.28268 0.014439 0.046498 0.033448
0.79780 13.73866 8.96900 0.141124 0.231644 -0.231050
6.52174 11.74860 6.10141 -0.011248 -0.019155 0.016817
6.47853 5.79699 10.21577 0.000546 -0.001204 0.001318
0.76749 11.82630 7.51674 -0.020736 -0.057950 0.028362
0.73307 5.82637 8.83023 0.000757 -0.007465 0.004008
2.67453 7.78618 0.68195 0.003932 0.000854 0.019245
2.67593 9.79043 4.82622 0.009542 -0.070360 -0.058564
4.58910 7.79256 2.09346 0.009089 0.017745 0.004390
4.59328 9.72423 3.45161 0.031830 -0.008800 0.006404
2.74324 13.71473 4.69260 0.030121 0.402375 0.275628
4.67224 13.63332 3.32992 -0.075624 0.114290 0.034697
2.69393 11.60298 0.73667 0.027475 -0.038389 0.026861
2.64607 5.82131 4.79094 0.000344 -0.010586 -0.008075
4.62438 11.62741 2.09656 0.023078 -0.016474 0.009208
4.56221 5.80354 3.40287 0.000856 0.003430 -0.002790
2.67386 7.81455 6.11134 0.004875 -0.024277 0.036968
2.67822 9.72618 10.18277 0.008755 0.004258 -0.031267
4.58841 7.80648 7.51639 0.004235 0.006924 -0.018291
4.59383 9.78175 8.80374 0.021954 -0.016717 0.045574
2.69043 13.57889 10.33094 0.064974 0.066648 0.025608
4.58171 13.66467 8.93626 0.053668 0.122023 -0.064335
2.67668 11.78337 6.10190 0.017284 0.091958 -0.007306
2.64766 5.79619 10.21739 0.001456 -0.019179 -0.005646
4.59558 11.76360 7.50035 0.020236 0.022404 0.019172
4.56204 5.81399 8.82837 0.000179 -0.012026 0.005456
4.56727 16.70952 8.06974 -0.077517 0.217961 0.078654
2.82470 15.10202 5.58325 0.034609 -0.299267 -0.342442
0.84888 14.93915 2.28367 -0.036829 -0.051229 0.005442
2.56419 4.51838 5.86097 -0.009749 0.030525 0.003958
0.64592 4.48698 2.34177 -0.000264 0.020438 0.007809
2.79735 14.90809 0.51695 0.024175 -0.024734 0.029104
1.11453 15.22977 8.29586 -0.547056 -0.361192 0.016696
2.56207 4.48922 0.44454 -0.003939 0.008237 -0.004321
0.64797 4.53908 7.74145 -0.003196 0.024218 0.007180
6.61288 14.98692 5.78015 0.132380 0.053561 -0.027663
4.71393 14.96236 2.30146 0.012745 -0.090618 0.023357
6.39366 4.51396 5.86311 -0.001781 0.012338 -0.003349
4.47944 4.49451 2.33998 -0.001733 0.020216 0.010441
6.59396 14.94236 0.48474 0.021813 -0.012409 -0.028781
4.57684 15.07570 8.07753 0.024884 0.015192 0.076627
6.39443 4.48947 0.44271 0.002144 0.016586 -0.010638
4.47966 4.52323 7.74437 -0.000437 0.012359 0.006103
0.08370 15.01972 1.62811 -0.021054 0.048694 -0.020993
7.15304 4.43479 6.51661 0.006041 -0.009276 0.004350
1.40338 4.39951 1.68837 0.004755 -0.004557 0.001517
2.02041 15.04562 1.14423 -0.020798 0.023013 0.029834
0.40499 15.69710 7.80016 0.304164 0.018627 0.062303
7.15241 4.40204 1.09540 0.002305 -0.008604 0.002458
1.40941 4.44852 7.09164 0.005648 0.000774 -0.001293
7.17764 15.76961 5.58714 -0.068890 -0.009047 0.043595
3.93437 15.04608 1.65957 0.019050 0.023097 -0.005278
3.32375 4.42820 6.51236 0.007713 0.005400 0.003678
5.23731 4.40760 1.68692 0.001892 -0.008693 0.000005
5.83044 15.05384 1.13806 -0.018380 0.019286 0.023320
3.32012 4.40365 1.09743 0.003371 -0.008494 0.002118
5.23998 4.43868 7.09214 0.004746 -0.008710 -0.000172
3.31049 19.13211 7.16375 -0.013097 0.087950 0.004634
3.39694 17.41806 7.03099 -0.055478 0.144070 0.279398
6.06189 17.19577 7.74511 -0.292101 -0.118415 0.107060
2.31417 17.24751 4.10085 -0.101420 -0.023307 0.012632
4.18129 17.23432 9.52964 0.170564 -0.134899 0.024514
1.06940 16.89330 6.11475 -0.044818 -0.039583 -0.051804
3.29359 20.09947 7.20101 -0.014830 -0.034665 0.021714
4.35363 17.37587 5.30616 -0.099896 -0.528943 -0.267186
-----------------------------------------------------------------------------------
total drift: 0.054539 0.032736 0.042280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4480887373 eV
energy without entropy= -445.4055804351 energy(sigma->0) = -445.43391930
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.927 0.061 1.711
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.718
5 0.706 0.922 0.164 1.792
6 0.711 0.923 0.153 1.787
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.059 1.726
10 0.706 0.916 0.148 1.771
11 0.597 0.898 0.468 1.963
12 0.725 0.926 0.057 1.709
13 0.723 0.929 0.062 1.714
14 0.726 0.922 0.057 1.704
15 0.724 0.919 0.060 1.702
16 0.711 0.927 0.152 1.789
17 0.707 0.923 0.160 1.789
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.771
20 0.727 0.912 0.055 1.694
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.923 0.056 1.704
25 0.723 0.930 0.062 1.716
26 0.704 0.908 0.167 1.779
27 0.712 0.919 0.151 1.783
28 0.726 0.945 0.060 1.731
29 0.706 0.914 0.148 1.768
30 0.726 0.941 0.059 1.726
31 0.706 0.916 0.148 1.770
32 0.725 0.924 0.057 1.705
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.922 0.060 1.706
36 0.710 0.937 0.154 1.801
37 0.704 0.917 0.166 1.787
38 0.725 0.919 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.699
41 0.706 0.915 0.148 1.769
42 0.627 0.947 0.479 2.052
43 1.237 2.960 0.005 4.202
44 1.248 2.934 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.251 2.922 0.010 4.183
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.938 0.010 4.193
52 1.248 2.933 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.971 0.005 4.212
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.007 0.001 0.142
74 1.032 2.012 0.007 3.052
75 1.474 3.746 0.005 5.225
76 1.474 3.751 0.005 5.230
77 1.475 3.746 0.006 5.226
78 1.471 3.753 0.004 5.228
79 1.471 3.746 0.007 5.224
80 1.490 3.657 0.004 5.150
--------------------------------------------------
tot 61.84 110.26 4.99 177.09
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 779.212
User time (sec): 777.336
System time (sec): 1.876
Elapsed time (sec): 779.277
Maximum memory used (kb): 1594288.
Average memory used (kb): N/A
Minor page faults: 174817
Major page faults: 0
Voluntary context switches: 8364