iterations/neb0_image05_iter49_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 19:11:02
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 0.307 0.064- 13 2.36 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.855 0.541 0.437- 51 1.68 27 2.35 6 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.34 9 2.36 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.35 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.328 0.655 0.517- 76 1.59 78 1.61 43 1.62 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.693- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.850 0.538 0.947- 55 1.69 17 2.36 37 2.36 7 2.38
17 0.104 0.542 0.825- 48 1.67 36 2.33 16 2.36 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36
26 0.354 0.537 0.431- 43 1.69 6 2.35 27 2.35 38 2.37
27 0.607 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.351 0.458 0.068- 33 2.34 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.349 0.536 0.951- 47 1.69 17 2.33 37 2.34 28 2.35
37 0.596 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.39
38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.37 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.59 75 1.60 56 1.61 74 1.76
43 0.352 0.592 0.520- 11 1.62 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.138 0.601 0.759- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.98 5 1.68
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.037 0.620 0.730- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.941 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.424 0.754 0.662- 79 0.97
74 0.481 0.686 0.616- 80 1.48 11 1.76 42 1.76
75 0.805 0.678 0.718- 42 1.60
76 0.342 0.680 0.383- 11 1.59
77 0.544 0.684 0.863- 42 1.59
78 0.135 0.671 0.562- 11 1.61
79 0.415 0.792 0.681- 73 0.97
80 0.602 0.715 0.534- 74 1.48
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)
0.848665940 0.307395020 0.063568870
0.849409270 0.385164450 0.444034530
0.098631890 0.307266670 0.192384700
0.098750600 0.383441310 0.318183950
0.855323150 0.540545090 0.436554730
0.102590120 0.537372680 0.307613860
0.849621440 0.458961240 0.064918190
0.845129030 0.229527030 0.442002480
0.099382450 0.458568610 0.191685790
0.094979820 0.228769540 0.314087540
0.328458430 0.655372130 0.517328900
0.849069620 0.307870770 0.565221860
0.849275860 0.383879270 0.938414650
0.099041280 0.308572470 0.693358060
0.099703850 0.386887690 0.813226640
0.849862000 0.538109760 0.947084420
0.103853680 0.541876240 0.824543910
0.850532960 0.463811820 0.563624000
0.845056320 0.228744770 0.942523160
0.099036870 0.465848170 0.692447570
0.095219730 0.229646480 0.815130890
0.348739840 0.307414560 0.063602530
0.348819330 0.385359660 0.443622180
0.598692180 0.307422620 0.192426990
0.599531900 0.383569730 0.318604790
0.354139350 0.537484770 0.430844920
0.607154270 0.538367340 0.308807500
0.350874420 0.458338820 0.067697700
0.345027540 0.229393340 0.441828010
0.601284490 0.459123160 0.193245150
0.595093500 0.228984720 0.314210410
0.348639260 0.307881310 0.564816310
0.349680410 0.383994940 0.939003120
0.598717410 0.308219980 0.692856050
0.599242520 0.386144660 0.813064250
0.349251520 0.536460310 0.951497140
0.596047010 0.539712390 0.823939210
0.349021400 0.463542570 0.564638900
0.345170800 0.228729540 0.942643340
0.600017330 0.464473790 0.690924640
0.595038100 0.229486340 0.814952970
0.608512040 0.659062850 0.735889180
0.351906880 0.591935280 0.520390180
0.111271220 0.590180650 0.212447200
0.334317580 0.177922890 0.540824460
0.084012120 0.176936140 0.216134820
0.363305960 0.589145550 0.046225830
0.137868440 0.600750310 0.758845310
0.334145530 0.177024870 0.040930100
0.084379690 0.178729330 0.714605230
0.851911900 0.593565210 0.528951170
0.613334620 0.590826390 0.212920730
0.834143740 0.178130620 0.541165470
0.584316450 0.177207590 0.216105280
0.860942070 0.590253220 0.044145310
0.589779200 0.595763970 0.741139620
0.834218970 0.177052210 0.040824970
0.584219890 0.178440630 0.714816000
0.012299710 0.593117930 0.151162790
0.933217080 0.175075840 0.601516950
0.182844150 0.173658070 0.155800310
0.263267110 0.593485860 0.105696720
0.036628670 0.620438600 0.729851460
0.933024260 0.173768770 0.101191390
0.183615800 0.175415350 0.654444370
0.941062030 0.620819620 0.518642640
0.513313360 0.593379720 0.152209520
0.433312130 0.174758570 0.601176620
0.683096680 0.173907880 0.155739410
0.761925370 0.593808060 0.105188010
0.432966110 0.173794250 0.101281360
0.683395350 0.175256350 0.654563260
0.424164180 0.754356880 0.661604320
0.480682450 0.685757230 0.615668860
0.805161580 0.678346530 0.717697030
0.341863340 0.679831400 0.382852960
0.543843090 0.683672480 0.862851630
0.134865710 0.670897840 0.562058250
0.415104470 0.791660870 0.681487350
0.602026750 0.714562730 0.534040430
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)
0.84866594 0.30739502 0.06356887
0.84940927 0.38516445 0.44403453
0.09863189 0.30726667 0.19238470
0.09875060 0.38344131 0.31818395
0.85532315 0.54054509 0.43655473
0.10259012 0.53737268 0.30761386
0.84962144 0.45896124 0.06491819
0.84512903 0.22952703 0.44200248
0.09938245 0.45856861 0.19168579
0.09497982 0.22876954 0.31408754
0.32845843 0.65537213 0.51732890
0.84906962 0.30787077 0.56522186
0.84927586 0.38387927 0.93841465
0.09904128 0.30857247 0.69335806
0.09970385 0.38688769 0.81322664
0.84986200 0.53810976 0.94708442
0.10385368 0.54187624 0.82454391
0.85053296 0.46381182 0.56362400
0.84505632 0.22874477 0.94252316
0.09903687 0.46584817 0.69244757
0.09521973 0.22964648 0.81513089
0.34873984 0.30741456 0.06360253
0.34881933 0.38535966 0.44362218
0.59869218 0.30742262 0.19242699
0.59953190 0.38356973 0.31860479
0.35413935 0.53748477 0.43084492
0.60715427 0.53836734 0.30880750
0.35087442 0.45833882 0.06769770
0.34502754 0.22939334 0.44182801
0.60128449 0.45912316 0.19324515
0.59509350 0.22898472 0.31421041
0.34863926 0.30788131 0.56481631
0.34968041 0.38399494 0.93900312
0.59871741 0.30821998 0.69285605
0.59924252 0.38614466 0.81306425
0.34925152 0.53646031 0.95149714
0.59604701 0.53971239 0.82393921
0.34902140 0.46354257 0.56463890
0.34517080 0.22872954 0.94264334
0.60001733 0.46447379 0.69092464
0.59503810 0.22948634 0.81495297
0.60851204 0.65906285 0.73588918
0.35190688 0.59193528 0.52039018
0.11127122 0.59018065 0.21244720
0.33431758 0.17792289 0.54082446
0.08401212 0.17693614 0.21613482
0.36330596 0.58914555 0.04622583
0.13786844 0.60075031 0.75884531
0.33414553 0.17702487 0.04093010
0.08437969 0.17872933 0.71460523
0.85191190 0.59356521 0.52895117
0.61333462 0.59082639 0.21292073
0.83414374 0.17813062 0.54116547
0.58431645 0.17720759 0.21610528
0.86094207 0.59025322 0.04414531
0.58977920 0.59576397 0.74113962
0.83421897 0.17705221 0.04082497
0.58421989 0.17844063 0.71481600
0.01229971 0.59311793 0.15116279
0.93321708 0.17507584 0.60151695
0.18284415 0.17365807 0.15580031
0.26326711 0.59348586 0.10569672
0.03662867 0.62043860 0.72985146
0.93302426 0.17376877 0.10119139
0.18361580 0.17541535 0.65444437
0.94106203 0.62081962 0.51864264
0.51331336 0.59337972 0.15220952
0.43331213 0.17475857 0.60117662
0.68309668 0.17390788 0.15573941
0.76192537 0.59380806 0.10518801
0.43296611 0.17379425 0.10128136
0.68339535 0.17525635 0.65456326
0.42416418 0.75435688 0.66160432
0.48068245 0.68575723 0.61566886
0.80516158 0.67834653 0.71769703
0.34186334 0.67983140 0.38285296
0.54384309 0.68367248 0.86285163
0.13486571 0.67089784 0.56205825
0.41510447 0.79166087 0.68148735
0.60202675 0.71456273 0.53404043
position of ions in cartesian coordinates (Angst):
6.50341196 7.78514776 0.68891237
6.50910818 9.75475189 4.81211765
0.75582604 7.78189714 2.08492301
0.75673572 9.71111131 3.44824219
6.55442683 13.68995306 4.73105711
0.78615835 13.60960797 3.33369138
6.51073406 11.62374416 0.70353530
6.47630827 5.81304747 4.79009580
0.76157765 11.61380033 2.07734874
0.72783986 5.79386312 3.40384833
2.51700979 16.59808564 5.60642779
6.50650541 7.79719670 6.12545625
6.50808584 9.72220317 10.16984355
0.75896323 7.81496809 7.51410157
0.76404057 9.79839501 8.81314854
6.51257749 13.62827540 10.26380010
0.79584114 13.72366603 8.93579673
6.51771913 11.74659092 6.10813983
6.47575109 5.79323579 10.21436854
0.75892944 11.79816392 7.50423435
0.72967831 5.81607268 8.83378539
2.67242827 7.78564263 0.68927715
2.67303741 9.75969582 4.80764891
4.58783804 7.78584676 2.08538132
4.59427290 9.71436370 3.45280295
2.71380525 13.61244678 4.66917842
4.65268389 13.63479893 3.34662717
2.68878577 11.60798062 0.73365758
2.64398054 5.80966161 4.78820502
4.60770318 11.62784497 2.09424793
4.56026100 5.79931282 3.40517991
2.67165751 7.79746363 6.12106120
2.67963595 9.72513265 10.17622095
4.58803138 7.80604086 7.50866116
4.59205536 9.77957689 8.81138867
2.67634932 13.58650110 10.31162190
4.56756784 13.66886393 8.92924344
2.67458589 11.73977184 6.11913857
2.64507836 5.79285008 10.21567096
4.59799280 11.76335610 7.48772996
4.55983646 5.81201694 8.83185722
4.66308861 16.69155755 7.97502237
2.69669761 14.99147129 5.63960368
0.85268249 14.94703318 2.30234554
2.56190905 4.50611070 5.86105529
0.64379328 4.48112007 2.34230924
2.78404990 14.92081803 0.50096134
1.05649964 15.21472250 8.22380392
2.56059061 4.48336726 0.44357014
0.64661000 4.52653476 7.74436267
6.52828608 15.03275122 5.73238136
4.70004453 14.96338732 2.30747731
6.39212689 4.51137171 5.86475090
4.47767539 4.48799487 2.34198911
6.59748518 14.94887110 0.47841420
4.51953699 15.08843746 8.03192276
6.39270339 4.48405968 0.44243081
4.47693544 4.51922308 7.74664684
0.09425391 15.02142332 1.63819046
7.15133581 4.43400574 6.51879558
1.40115301 4.39809901 1.68844847
2.01744219 15.03074159 1.14546284
0.28068916 15.71335207 7.90959003
7.14985821 4.40090262 1.09663740
1.40706624 4.44260424 7.09238379
7.21145244 15.72300186 5.62066514
3.93357161 15.02805346 1.64953414
3.32051418 4.42597050 6.51510734
5.23463817 4.40442575 1.68778848
5.83871030 15.03890169 1.13994981
3.31786260 4.40154793 1.09761243
5.23692691 4.43857737 7.09367224
3.25041253 19.10499321 7.16997803
3.68351768 17.36762476 6.67216351
6.17003370 17.17993989 7.77786932
2.61973296 17.21754600 4.14907707
4.16752398 17.31482596 9.35094746
1.03348942 16.99129288 6.09117139
3.18098706 20.04976153 7.38545560
4.61339119 18.09715861 5.78753499
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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 2364
Maximum index for augmentation-charges 4213 (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) : 0.2099336E+04 (-0.1160335E+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 = 23109.10101868
-Hartree energ DENC = -37287.52687791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21164382
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02263860
eigenvalues EBANDS = -532.51486606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.33563283 eV
energy without entropy = 2099.35827142 energy(sigma->0) = 2099.34317903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2237527E+04 (-0.2146551E+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 = 23109.10101868
-Hartree energ DENC = -37287.52687791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21164382
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350605
eigenvalues EBANDS = -2770.06774677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.19110325 eV
energy without entropy = -138.19460929 energy(sigma->0) = -138.19227193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3242942E+03 (-0.3211346E+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 = 23109.10101868
-Hartree energ DENC = -37287.52687791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21164382
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00323727
eigenvalues EBANDS = -3094.36169285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.48531809 eV
energy without entropy = -462.48855536 energy(sigma->0) = -462.48639718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1237569E+02 (-0.1230794E+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 = 23109.10101868
-Hartree energ DENC = -37287.52687791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21164382
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354671
eigenvalues EBANDS = -3106.73768845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.86100426 eV
energy without entropy = -474.86455097 energy(sigma->0) = -474.86218650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4620592E+00 (-0.4616452E+00)
number of electron 325.9999970 magnetization
augmentation part 11.8148906 magnetization
Broyden mixing:
rms(total) = 0.42084E+01 rms(broyden)= 0.42044E+01
rms(prec ) = 0.43628E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37287.52687791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21164382
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00355036
eigenvalues EBANDS = -3107.19975128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.32306344 eV
energy without entropy = -475.32661380 energy(sigma->0) = -475.32424689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926417E+02 (-0.1257611E+02)
number of electron 325.9999969 magnetization
augmentation part 9.4809743 magnetization
Broyden mixing:
rms(total) = 0.24817E+01 rms(broyden)= 0.24808E+01
rms(prec ) = 0.25083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37679.96471468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.04293812
PAW double counting = 19879.86723883 -19210.37560589
entropy T*S EENTRO = 0.00395785
eigenvalues EBANDS = -2704.61560245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05889534 eV
energy without entropy = -446.06285319 energy(sigma->0) = -446.06021463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1594405E+00 (-0.1582635E+01)
number of electron 325.9999969 magnetization
augmentation part 8.9212377 magnetization
Broyden mixing:
rms(total) = 0.10513E+01 rms(broyden)= 0.10511E+01
rms(prec ) = 0.10762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
1.1972 1.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37747.89065432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.88584659
PAW double counting = 28207.80369261 -27538.36263031
entropy T*S EENTRO = 0.00333975
eigenvalues EBANDS = -2642.64082302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21833581 eV
energy without entropy = -446.22167557 energy(sigma->0) = -446.21944907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5014049E+00 (-0.1852681E+00)
number of electron 325.9999969 magnetization
augmentation part 9.1449593 magnetization
Broyden mixing:
rms(total) = 0.44771E+00 rms(broyden)= 0.44766E+00
rms(prec ) = 0.46114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
1.0386 1.0386 2.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37762.60824476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.80491136
PAW double counting = 31552.96908856 -30883.27764955
entropy T*S EENTRO = 0.00319505
eigenvalues EBANDS = -2629.59112447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71693093 eV
energy without entropy = -445.72012597 energy(sigma->0) = -445.71799594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4796572E-01 (-0.5175484E-01)
number of electron 325.9999970 magnetization
augmentation part 9.2024724 magnetization
Broyden mixing:
rms(total) = 0.85456E-01 rms(broyden)= 0.85424E-01
rms(prec ) = 0.90715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
2.5069 1.0951 1.0951 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37809.82153856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94601597
PAW double counting = 34590.22514745 -33920.74265852
entropy T*S EENTRO = 0.00321820
eigenvalues EBANDS = -2586.26204263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66896520 eV
energy without entropy = -445.67218340 energy(sigma->0) = -445.67003793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8972755E-02 (-0.1323301E-01)
number of electron 325.9999970 magnetization
augmentation part 9.1574392 magnetization
Broyden mixing:
rms(total) = 0.51039E-01 rms(broyden)= 0.50997E-01
rms(prec ) = 0.54567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
2.3963 1.7720 0.9872 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37821.15744721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72742900
PAW double counting = 34984.64839476 -34315.12462690
entropy T*S EENTRO = 0.00321009
eigenvalues EBANDS = -2575.75779059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67793796 eV
energy without entropy = -445.68114804 energy(sigma->0) = -445.67900799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3926856E-02 (-0.1991820E-02)
number of electron 325.9999970 magnetization
augmentation part 9.1719183 magnetization
Broyden mixing:
rms(total) = 0.18545E-01 rms(broyden)= 0.18530E-01
rms(prec ) = 0.22086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
2.5499 1.9609 1.1625 0.9712 1.0504 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37820.08025904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58575242
PAW double counting = 34820.79772851 -34151.14972133
entropy T*S EENTRO = 0.00319620
eigenvalues EBANDS = -2576.82145446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68186481 eV
energy without entropy = -445.68506101 energy(sigma->0) = -445.68293021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2432461E-02 (-0.6010082E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1747522 magnetization
Broyden mixing:
rms(total) = 0.11012E-01 rms(broyden)= 0.11007E-01
rms(prec ) = 0.14081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
2.7845 2.4372 0.9306 1.1046 1.1046 1.0523 1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37822.98433584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75852619
PAW double counting = 34819.96725579 -34150.32093376
entropy T*S EENTRO = 0.00319496
eigenvalues EBANDS = -2574.09089751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68429727 eV
energy without entropy = -445.68749224 energy(sigma->0) = -445.68536226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2173926E-02 (-0.2731884E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1692816 magnetization
Broyden mixing:
rms(total) = 0.62954E-02 rms(broyden)= 0.62894E-02
rms(prec ) = 0.86570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
2.6867 2.3043 1.1014 1.0195 1.1025 1.1025 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37824.91004415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85222141
PAW double counting = 34797.15496700 -34127.50114892
entropy T*S EENTRO = 0.00319104
eigenvalues EBANDS = -2572.26855046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68647120 eV
energy without entropy = -445.68966224 energy(sigma->0) = -445.68753488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.8832637E-03 (-0.4826220E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1717303 magnetization
Broyden mixing:
rms(total) = 0.44050E-02 rms(broyden)= 0.44027E-02
rms(prec ) = 0.68518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
2.8075 2.1977 1.7039 1.1235 1.1235 1.0254 1.0254 0.9729 0.7761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37824.80424940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84452848
PAW double counting = 34791.01706011 -34121.36593212
entropy T*S EENTRO = 0.00319104
eigenvalues EBANDS = -2572.36484548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68735446 eV
energy without entropy = -445.69054551 energy(sigma->0) = -445.68841814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2080333E-02 (-0.4203130E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1714132 magnetization
Broyden mixing:
rms(total) = 0.28130E-02 rms(broyden)= 0.28111E-02
rms(prec ) = 0.45650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
3.4003 2.4055 2.2872 1.0147 1.0147 1.0703 1.0703 1.1168 0.9023 0.7434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37825.44303035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87694543
PAW double counting = 34781.87509423 -34112.23502201
entropy T*S EENTRO = 0.00319067
eigenvalues EBANDS = -2571.74950567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68943480 eV
energy without entropy = -445.69262547 energy(sigma->0) = -445.69049835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2089579E-02 (-0.3467211E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1720054 magnetization
Broyden mixing:
rms(total) = 0.25356E-02 rms(broyden)= 0.25346E-02
rms(prec ) = 0.32547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
3.9227 2.5958 2.3937 1.0317 1.0317 1.0705 1.0705 1.1102 1.1102 0.8267
0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37825.66433421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88320600
PAW double counting = 34771.53702832 -34101.89796985
entropy T*S EENTRO = 0.00318956
eigenvalues EBANDS = -2571.53553709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69152438 eV
energy without entropy = -445.69471394 energy(sigma->0) = -445.69258756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1163832E-02 (-0.3280737E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1736279 magnetization
Broyden mixing:
rms(total) = 0.19165E-02 rms(broyden)= 0.19146E-02
rms(prec ) = 0.22533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
4.4366 2.6538 2.3528 1.0177 1.0177 1.2394 1.2394 1.2179 0.9706 0.9706
0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37825.46249925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87583369
PAW double counting = 34777.41323603 -34107.77087219
entropy T*S EENTRO = 0.00318955
eigenvalues EBANDS = -2571.73446893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69268821 eV
energy without entropy = -445.69587775 energy(sigma->0) = -445.69375139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4620388E-03 (-0.8641705E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1732141 magnetization
Broyden mixing:
rms(total) = 0.15599E-02 rms(broyden)= 0.15589E-02
rms(prec ) = 0.17556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
5.1791 2.7380 2.1665 2.1665 1.0272 1.0272 1.0227 1.0227 1.0699 1.0699
1.0119 0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37825.34800422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87671982
PAW double counting = 34785.52189681 -34115.87930719
entropy T*S EENTRO = 0.00318955
eigenvalues EBANDS = -2571.85053790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69315025 eV
energy without entropy = -445.69633980 energy(sigma->0) = -445.69421343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1877324E-03 (-0.3328208E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1727817 magnetization
Broyden mixing:
rms(total) = 0.92866E-03 rms(broyden)= 0.92823E-03
rms(prec ) = 0.10696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
6.1812 2.9915 2.3821 2.3821 1.0900 1.0900 1.0266 1.0266 0.9057 0.9057
0.9576 0.9576 1.0015 1.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37825.24716452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87592511
PAW double counting = 34787.93511050 -34118.29284685
entropy T*S EENTRO = 0.00318973
eigenvalues EBANDS = -2571.95044485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69333798 eV
energy without entropy = -445.69652771 energy(sigma->0) = -445.69440122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1188272E-03 (-0.2927893E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1728577 magnetization
Broyden mixing:
rms(total) = 0.60099E-03 rms(broyden)= 0.60029E-03
rms(prec ) = 0.68434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6986
6.6117 3.0278 2.3642 2.3642 1.0484 1.0484 1.0204 1.0204 1.1508 1.1508
1.0216 1.0216 0.9767 0.8966 0.7555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37825.09173653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87277539
PAW double counting = 34789.15042626 -34119.50717643
entropy T*S EENTRO = 0.00318990
eigenvalues EBANDS = -2572.10382827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69345681 eV
energy without entropy = -445.69664670 energy(sigma->0) = -445.69452010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4718861E-04 (-0.8252175E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1726334 magnetization
Broyden mixing:
rms(total) = 0.50238E-03 rms(broyden)= 0.50220E-03
rms(prec ) = 0.56321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
6.9517 3.1044 2.3829 2.3829 1.3518 1.3518 1.0632 1.0632 1.0088 1.0088
0.9271 0.9271 0.9032 0.9032 0.7978 0.7978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37825.03570606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87348395
PAW double counting = 34788.56972951 -34118.92694957
entropy T*S EENTRO = 0.00318990
eigenvalues EBANDS = -2572.16014461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69350399 eV
energy without entropy = -445.69669389 energy(sigma->0) = -445.69456729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3052810E-04 (-0.3559768E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1725921 magnetization
Broyden mixing:
rms(total) = 0.38439E-03 rms(broyden)= 0.38430E-03
rms(prec ) = 0.43303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6885
7.1709 3.0925 2.4090 2.4090 1.0022 1.0022 1.4089 1.0124 1.0124 1.2126
1.2126 1.1001 1.1001 0.9596 0.9596 0.8202 0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37824.97336551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87295083
PAW double counting = 34787.80009766 -34118.15696379
entropy T*S EENTRO = 0.00318987
eigenvalues EBANDS = -2572.22233647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69353452 eV
energy without entropy = -445.69672439 energy(sigma->0) = -445.69459781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2606881E-04 (-0.2451347E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1725870 magnetization
Broyden mixing:
rms(total) = 0.22276E-03 rms(broyden)= 0.22265E-03
rms(prec ) = 0.26230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7415
7.4845 3.5397 2.5742 2.2730 2.2730 1.0568 1.0568 1.2528 1.2528 0.9462
0.9462 1.0269 1.0269 1.0481 1.0027 1.0027 0.7913 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37824.90909291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87245997
PAW double counting = 34786.41328505 -34116.77014300
entropy T*S EENTRO = 0.00318983
eigenvalues EBANDS = -2572.28615242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69356059 eV
energy without entropy = -445.69675042 energy(sigma->0) = -445.69462387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2453749E-04 (-0.3110660E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1726678 magnetization
Broyden mixing:
rms(total) = 0.19826E-03 rms(broyden)= 0.19806E-03
rms(prec ) = 0.21613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7258
7.6717 3.7712 2.7948 2.3602 2.3602 1.0572 1.0572 1.1175 1.1175 0.9932
0.9932 1.0828 1.0828 0.9639 0.9639 0.9677 0.8304 0.8304 0.7738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37824.82520161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87159888
PAW double counting = 34785.56100909 -34115.91798989
entropy T*S EENTRO = 0.00318980
eigenvalues EBANDS = -2572.36908429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69358513 eV
energy without entropy = -445.69677493 energy(sigma->0) = -445.69464839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6220424E-05 (-0.1249508E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1726678 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23109.10101868
-Hartree energ DENC = -37824.80905314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87191939
PAW double counting = 34785.56869201 -34115.92575598
entropy T*S EENTRO = 0.00318979
eigenvalues EBANDS = -2572.38547633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69359135 eV
energy without entropy = -445.69678114 energy(sigma->0) = -445.69465461
--------------------------------------------------------------------------------------------------------
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 -89.2840 2 -89.3253 3 -89.2825 4 -89.3023 5 -89.6304
6 -89.5900 7 -89.2051 8 -89.6383 9 -89.2015 10 -89.6332
11 -91.5341 12 -89.2451 13 -89.2933 14 -89.2590 15 -89.3565
16 -89.5880 17 -89.5745 18 -89.3224 19 -89.6299 20 -89.3417
21 -89.6406 22 -89.2802 23 -89.3394 24 -89.2833 25 -89.3006
26 -89.7877 27 -89.5752 28 -89.1675 29 -89.6395 30 -89.1948
31 -89.6307 32 -89.2493 33 -89.3005 34 -89.2567 35 -89.3508
36 -89.4971 37 -89.8088 38 -89.3517 39 -89.6278 40 -89.3750
41 -89.6399 42 -91.3742 43 -76.9296 44 -76.4986 45 -76.4493
46 -76.4548 47 -76.4256 48 -76.4121 49 -76.4534 50 -76.4543
51 -76.4823 52 -76.4691 53 -76.4453 54 -76.4511 55 -76.4683
56 -76.8886 57 -76.4545 58 -76.4483 59 -39.7080 60 -39.7637
61 -39.7959 62 -39.6875 63 -40.4410 64 -39.7943 65 -39.7657
66 -40.5326 67 -39.6404 68 -39.7705 69 -39.7931 70 -39.6740
71 -39.7951 72 -39.7614 73 -39.4237 74 -71.1157 75 -81.6214
76 -81.5096 77 -81.2163 78 -81.8404 79 -79.2044 80 -81.8642
E-fermi : -0.0545 XC(G=0): -5.5319 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2538 2.00000
2 -26.0793 2.00000
3 -25.8585 2.00000
4 -25.5392 2.00000
5 -25.2957 2.00000
6 -23.4802 2.00000
7 -21.2623 2.00000
8 -21.1854 2.00000
9 -21.1425 2.00000
10 -21.0173 2.00000
11 -20.8922 2.00000
12 -20.7708 2.00000
13 -20.6944 2.00000
14 -20.6824 2.00000
15 -20.6654 2.00000
16 -20.6563 2.00000
17 -20.6552 2.00000
18 -20.6515 2.00000
19 -20.6486 2.00000
20 -20.2168 2.00000
21 -20.1556 2.00000
22 -20.1300 2.00000
23 -16.6065 2.00000
24 -11.8578 2.00000
25 -11.2495 2.00000
26 -11.0600 2.00000
27 -10.7928 2.00000
28 -10.7525 2.00000
29 -10.5976 2.00000
30 -10.3619 2.00000
31 -10.2941 2.00000
32 -10.1912 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.127 26.690 0.002 0.001 0.000 0.003 0.001 0.000
26.690 37.247 0.002 0.001 0.000 0.004 0.002 0.000
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0.003 0.004 7.991 -0.001 -0.000 14.911 -0.001 -0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29271.01874-34640.53891 28478.55548 101.20667 -36.32634 -47.09684
Hartree 33673.40642-28372.58640 32523.89190 28.19923 8.28270 6.24762
E(xc) -1328.58284 -1329.64748 -1327.46810 0.28588 -0.06236 -0.21371
Local -67200.89893 58749.56981-65235.97983 -120.57601 15.95099 24.35852
n-local 903.74991 905.53229 904.76043 2.05896 -3.58903 0.03349
augment -25.19757 -20.39034 -22.58322 -1.24100 1.26347 2.59706
Kinetic 4562.14857 4542.16575 4513.66153 -10.55052 14.46509 13.42742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2009659 -21.3386189 -20.6051430 -0.6167821 -0.0154890 -0.6464329
in kB 0.1530872 -16.2548464 -15.6961159 -0.4698382 -0.0117989 -0.4924249
external PRESSURE = -10.5992917 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50341 7.78515 0.68891 0.003445 0.007985 -0.018701
6.50911 9.75475 4.81212 -0.007593 0.007710 0.017143
0.75583 7.78190 2.08492 0.002339 -0.000171 0.022398
0.75674 9.71111 3.44824 -0.005719 0.010962 -0.006513
6.55443 13.68995 4.73106 0.000069 -0.091746 -0.048568
0.78616 13.60961 3.33369 -0.036904 -0.066045 0.000957
6.51073 11.62374 0.70354 -0.011364 0.022922 -0.044272
6.47631 5.81305 4.79010 0.000658 0.007817 0.003011
0.76158 11.61380 2.07735 -0.039873 -0.001917 -0.019037
0.72784 5.79386 3.40385 0.001674 0.009649 0.001557
2.51701 16.59809 5.60643 -0.092159 -0.353382 -0.023662
6.50651 7.79720 6.12546 0.005164 -0.001646 -0.015161
6.50809 9.72220 10.16984 0.011151 0.025076 0.008326
0.75896 7.81497 7.51410 0.008831 0.013329 0.025008
0.76404 9.79840 8.81315 -0.005511 -0.016808 -0.032045
6.51258 13.62828 10.26380 0.064123 -0.004758 -0.016414
0.79584 13.72367 8.93580 -0.031966 -0.069667 0.095739
6.51772 11.74659 6.10814 -0.007319 -0.018928 -0.032369
6.47575 5.79324 10.21437 0.003255 0.010267 -0.001691
0.75893 11.79816 7.50423 0.001990 -0.058104 0.028098
0.72968 5.81607 8.83379 0.002915 0.022796 -0.011077
2.67243 7.78564 0.68928 -0.002382 -0.007356 -0.019737
2.67304 9.75970 4.80765 0.009440 -0.030495 0.003945
4.58784 7.78585 2.08538 0.001836 0.018379 0.031320
4.59427 9.71436 3.45280 0.005687 0.032885 -0.009812
2.71381 13.61245 4.66918 -0.019406 0.028222 0.016778
4.65268 13.63480 3.34663 0.003785 -0.060907 0.034014
2.68879 11.60798 0.73366 0.016816 -0.022880 0.016689
2.64398 5.80966 4.78821 -0.000047 0.015984 0.006168
4.60770 11.62784 2.09425 0.049250 -0.016667 -0.033561
4.56026 5.79931 3.40518 -0.001044 0.006005 0.000707
2.67166 7.79746 6.12106 -0.001508 -0.007075 -0.024239
2.67964 9.72513 10.17622 -0.012678 -0.004694 0.001607
4.58803 7.80604 7.50866 -0.004092 0.000716 0.015542
4.59206 9.77958 8.81139 0.002925 0.002047 -0.023104
2.67635 13.58650 10.31162 0.098384 -0.020753 0.004992
4.56757 13.66886 8.92924 0.094394 -0.087376 0.026501
2.67459 11.73977 6.11914 -0.004008 -0.104784 -0.024748
2.64508 5.79285 10.21567 -0.001982 0.008203 0.000317
4.59799 11.76336 7.48773 -0.002850 -0.015392 0.071131
4.55984 5.81202 8.83186 -0.000628 0.013441 -0.005723
4.66309 16.69156 7.97502 -0.044506 -0.201188 0.295931
2.69670 14.99147 5.63960 -0.139043 0.530371 -0.187164
0.85268 14.94703 2.30235 -0.005667 -0.011005 0.007099
2.56191 4.50611 5.86106 -0.004609 0.020745 -0.006375
0.64379 4.48112 2.34231 -0.004458 0.017669 0.006517
2.78405 14.92082 0.50096 0.031049 0.012408 0.034510
1.05650 15.21472 8.22380 -0.148326 -0.102106 -0.025834
2.56059 4.48337 0.44357 -0.003826 0.014467 -0.006237
0.64661 4.52653 7.74436 -0.003676 0.018069 0.009943
6.52829 15.03275 5.73238 0.057533 0.103637 0.015023
4.70004 14.96339 2.30748 -0.004143 -0.016189 0.014260
6.39213 4.51137 5.86475 -0.002948 0.012145 -0.007753
4.47768 4.48799 2.34199 -0.005287 0.011104 0.006671
6.59749 14.94887 0.47841 -0.006273 0.018758 -0.001672
4.51954 15.08844 8.03192 0.079198 0.202457 -0.012508
6.39270 4.48406 0.44243 -0.006814 0.013909 -0.006822
4.47694 4.51922 7.74665 -0.002885 0.014592 0.008504
0.09425 15.02142 1.63819 -0.014048 0.027924 0.006231
7.15134 4.43401 6.51880 0.008689 -0.001782 0.005328
1.40115 4.39810 1.68845 0.008883 -0.000931 -0.005766
2.01744 15.03074 1.14546 -0.026724 0.024324 0.027092
0.28069 15.71335 7.90959 -0.039503 0.075745 -0.006615
7.14986 4.40090 1.09664 0.008085 -0.001623 0.004858
1.40707 4.44260 7.09238 0.008316 0.000391 -0.003244
7.21145 15.72300 5.62067 -0.106121 -0.019201 -0.037580
3.93357 15.02805 1.64953 -0.012445 0.023334 -0.002476
3.32051 4.42597 6.51511 0.008342 0.003676 0.004877
5.23464 4.40443 1.68779 0.009101 -0.001241 -0.005989
5.83871 15.03890 1.13995 -0.005988 0.010296 -0.004625
3.31786 4.40155 1.09761 0.009572 -0.001400 0.006856
5.23693 4.43858 7.09367 0.009345 -0.001373 -0.004574
3.25041 19.10499 7.16998 -0.161354 0.878791 0.287404
3.68352 17.36762 6.67216 0.380195 0.370540 -0.312537
6.17003 17.17994 7.77787 -0.075550 -0.159968 -0.007480
2.61973 17.21755 4.14908 0.180331 -0.048967 0.076317
4.16752 17.31483 9.35095 -0.048876 0.046546 -0.054756
1.03349 16.99129 6.09117 0.088095 -0.058390 -0.027954
3.18099 20.04976 7.38546 0.016265 -0.834764 -0.166642
4.61339 18.09716 5.78753 -0.129029 -0.194616 0.055670
-----------------------------------------------------------------------------------
total drift: 0.044370 0.012052 0.036410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6935913490 eV
energy without entropy= -445.6967811418 energy(sigma->0) = -445.69465461
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.057 1.707
2 0.722 0.929 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.923 0.155 1.784
6 0.707 0.932 0.150 1.789
7 0.724 0.939 0.059 1.722
8 0.706 0.915 0.147 1.768
9 0.723 0.944 0.060 1.727
10 0.706 0.916 0.147 1.770
11 0.628 0.948 0.479 2.054
12 0.724 0.929 0.058 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.922 0.060 1.704
16 0.709 0.923 0.148 1.779
17 0.706 0.925 0.156 1.787
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.771
20 0.724 0.921 0.056 1.700
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.711
24 0.723 0.927 0.057 1.707
25 0.722 0.933 0.062 1.717
26 0.709 0.916 0.150 1.775
27 0.708 0.929 0.151 1.788
28 0.723 0.948 0.061 1.733
29 0.706 0.915 0.147 1.768
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.938 0.152 1.798
37 0.706 0.910 0.152 1.767
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.147 1.768
42 0.626 0.951 0.486 2.063
43 1.240 2.960 0.006 4.206
44 1.247 2.932 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.249 2.932 0.010 4.191
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.936 0.010 4.192
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.189
56 1.236 2.970 0.005 4.211
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
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 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.156
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.006 0.000 0.143
74 0.991 2.057 0.018 3.066
75 1.474 3.750 0.006 5.230
76 1.476 3.747 0.006 5.228
77 1.475 3.748 0.006 5.229
78 1.473 3.752 0.005 5.231
79 1.472 3.736 0.007 5.216
80 1.495 3.628 0.009 5.132
--------------------------------------------------
tot 61.80 110.43 4.98 177.21
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 710.245
User time (sec): 708.653
System time (sec): 1.592
Elapsed time (sec): 710.337
Maximum memory used (kb): 1574936.
Average memory used (kb): N/A
Minor page faults: 159623
Major page faults: 0
Voluntary context switches: 7845