iterations/neb0_image05_iter69_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:37:44
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 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.098 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.458 0.190- 4 2.34 6 2.35 7 2.35 28 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.332 0.656 0.516- 76 1.59 78 1.60 43 1.60 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.853 0.539 0.947- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.107 0.541 0.827- 48 1.66 16 2.34 36 2.35 20 2.41
18 0.850 0.463 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 38 2.36 18 2.36 15 2.37 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 1 2.37 22 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.537 0.430- 43 1.68 6 2.34 27 2.35 38 2.38
27 0.607 0.537 0.309- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.352 0.458 0.069- 33 2.34 30 2.35 36 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.604 0.459 0.191- 25 2.34 28 2.35 7 2.35 27 2.36
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 0.349 0.384 0.939- 28 2.34 15 2.35 35 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37
36 0.355 0.536 0.953- 47 1.69 37 2.34 17 2.35 28 2.35
37 0.601 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.348 0.463 0.565- 20 2.36 40 2.36 23 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.36 18 2.37 35 2.37 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.606 0.659 0.737- 75 1.59 77 1.59 56 1.60 74 1.76
43 0.345 0.593 0.513- 11 1.60 26 1.68
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.69
48 0.131 0.599 0.756- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.00 21 1.69
51 0.851 0.593 0.528- 66 0.97 5 1.68
52 0.613 0.590 0.214- 67 1.01 27 1.69
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 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.00 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.030 0.620 0.733- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.655- 50 1.00
66 0.935 0.621 0.514- 51 0.97
67 0.513 0.593 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 0.655- 58 1.00
73 0.412 0.757 0.671- 79 0.96
74 0.489 0.686 0.612- 80 1.46 11 1.76 42 1.76
75 0.804 0.676 0.718- 42 1.59
76 0.352 0.680 0.382- 11 1.59
77 0.535 0.686 0.859- 42 1.59
78 0.139 0.671 0.562- 11 1.60
79 0.407 0.794 0.687- 73 0.96
80 0.620 0.710 0.531- 74 1.46
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)
0.848851080 0.307689170 0.063581340
0.849222410 0.385151950 0.444258610
0.098813640 0.307422270 0.192731870
0.098246310 0.383689410 0.318130160
0.854689950 0.539753060 0.436545840
0.100992330 0.536520590 0.307332350
0.850135830 0.459491410 0.062532410
0.845224350 0.229676710 0.441992810
0.097637160 0.458426880 0.190454700
0.095075570 0.228999750 0.314255050
0.331729770 0.656136910 0.516147010
0.849377800 0.307900490 0.565240040
0.849693430 0.384106220 0.937973630
0.099432230 0.308774560 0.693362730
0.099434390 0.386665010 0.812824320
0.852841400 0.538539950 0.947332850
0.106520540 0.540997160 0.826923050
0.850149530 0.463428100 0.564310990
0.845229340 0.229008250 0.942388140
0.098807230 0.465146400 0.693429860
0.095470750 0.230026200 0.814968340
0.348879760 0.307435950 0.063604590
0.349089210 0.384979950 0.442873740
0.598882050 0.307765480 0.193042370
0.600151280 0.384072140 0.318454250
0.352275220 0.536772070 0.430470370
0.606663580 0.537390960 0.308950230
0.351523040 0.457836850 0.068550080
0.345045080 0.229676620 0.441826150
0.603648220 0.458849380 0.191345670
0.595129500 0.229173570 0.314313250
0.348737080 0.307886640 0.564541030
0.349064640 0.383880130 0.938575730
0.598698220 0.308342850 0.692709360
0.599316490 0.386031690 0.813263550
0.354776290 0.536282290 0.953015450
0.600773740 0.538932300 0.824502390
0.348366300 0.462559590 0.565306900
0.345219240 0.228895290 0.942583250
0.599679650 0.464021720 0.691813660
0.595062490 0.229726590 0.814954080
0.605974380 0.658698550 0.736568070
0.344568660 0.592973330 0.513045620
0.110081250 0.589867420 0.213372310
0.334519400 0.178273770 0.540929180
0.084294760 0.177205550 0.216170770
0.364359760 0.589225960 0.047723090
0.131090720 0.598878630 0.756280790
0.334433470 0.177211280 0.040923120
0.084692580 0.179003210 0.714752070
0.851009430 0.593152330 0.527892900
0.612674640 0.590355160 0.214298010
0.834478420 0.178270840 0.541144360
0.584529310 0.177387200 0.216177600
0.859832340 0.590856890 0.043808450
0.591048170 0.595581760 0.742371000
0.834405130 0.177298220 0.040717300
0.584567280 0.178651690 0.714885680
0.011725320 0.593449980 0.152174840
0.933424070 0.175165440 0.601515280
0.183002040 0.173781980 0.155828790
0.263292450 0.593749130 0.106203070
0.029783470 0.619779800 0.733023590
0.933084100 0.173871410 0.101095240
0.183761980 0.175546600 0.654568410
0.935028350 0.621219720 0.514085870
0.513012470 0.593451280 0.153431110
0.433533640 0.174991070 0.601146990
0.683211820 0.174034010 0.155799810
0.761202310 0.593940320 0.105122290
0.433137280 0.173906640 0.101314250
0.683630280 0.175345580 0.654636460
0.411605850 0.757348820 0.670560060
0.489407180 0.685721230 0.611531110
0.804162250 0.675737600 0.718257350
0.352401810 0.680438880 0.382157050
0.535397080 0.686141790 0.858978910
0.139330010 0.671397940 0.561972450
0.407491880 0.794480190 0.687153710
0.620301060 0.709980590 0.531222100
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)
0.84885108 0.30768917 0.06358134
0.84922241 0.38515195 0.44425861
0.09881364 0.30742227 0.19273187
0.09824631 0.38368941 0.31813016
0.85468995 0.53975306 0.43654584
0.10099233 0.53652059 0.30733235
0.85013583 0.45949141 0.06253241
0.84522435 0.22967671 0.44199281
0.09763716 0.45842688 0.19045470
0.09507557 0.22899975 0.31425505
0.33172977 0.65613691 0.51614701
0.84937780 0.30790049 0.56524004
0.84969343 0.38410622 0.93797363
0.09943223 0.30877456 0.69336273
0.09943439 0.38666501 0.81282432
0.85284140 0.53853995 0.94733285
0.10652054 0.54099716 0.82692305
0.85014953 0.46342810 0.56431099
0.84522934 0.22900825 0.94238814
0.09880723 0.46514640 0.69342986
0.09547075 0.23002620 0.81496834
0.34887976 0.30743595 0.06360459
0.34908921 0.38497995 0.44287374
0.59888205 0.30776548 0.19304237
0.60015128 0.38407214 0.31845425
0.35227522 0.53677207 0.43047037
0.60666358 0.53739096 0.30895023
0.35152304 0.45783685 0.06855008
0.34504508 0.22967662 0.44182615
0.60364822 0.45884938 0.19134567
0.59512950 0.22917357 0.31431325
0.34873708 0.30788664 0.56454103
0.34906464 0.38388013 0.93857573
0.59869822 0.30834285 0.69270936
0.59931649 0.38603169 0.81326355
0.35477629 0.53628229 0.95301545
0.60077374 0.53893230 0.82450239
0.34836630 0.46255959 0.56530690
0.34521924 0.22889529 0.94258325
0.59967965 0.46402172 0.69181366
0.59506249 0.22972659 0.81495408
0.60597438 0.65869855 0.73656807
0.34456866 0.59297333 0.51304562
0.11008125 0.58986742 0.21337231
0.33451940 0.17827377 0.54092918
0.08429476 0.17720555 0.21617077
0.36435976 0.58922596 0.04772309
0.13109072 0.59887863 0.75628079
0.33443347 0.17721128 0.04092312
0.08469258 0.17900321 0.71475207
0.85100943 0.59315233 0.52789290
0.61267464 0.59035516 0.21429801
0.83447842 0.17827084 0.54114436
0.58452931 0.17738720 0.21617760
0.85983234 0.59085689 0.04380845
0.59104817 0.59558176 0.74237100
0.83440513 0.17729822 0.04071730
0.58456728 0.17865169 0.71488568
0.01172532 0.59344998 0.15217484
0.93342407 0.17516544 0.60151528
0.18300204 0.17378198 0.15582879
0.26329245 0.59374913 0.10620307
0.02978347 0.61977980 0.73302359
0.93308410 0.17387141 0.10109524
0.18376198 0.17554660 0.65456841
0.93502835 0.62121972 0.51408587
0.51301247 0.59345128 0.15343111
0.43353364 0.17499107 0.60114699
0.68321182 0.17403401 0.15579981
0.76120231 0.59394032 0.10512229
0.43313728 0.17390664 0.10131425
0.68363028 0.17534558 0.65463646
0.41160585 0.75734882 0.67056006
0.48940718 0.68572123 0.61153111
0.80416225 0.67573760 0.71825735
0.35240181 0.68043888 0.38215705
0.53539708 0.68614179 0.85897891
0.13933001 0.67139794 0.56197245
0.40749188 0.79448019 0.68715371
0.62030106 0.70998059 0.53122210
position of ions in cartesian coordinates (Angst):
6.50483071 7.79259746 0.68904751
6.50767625 9.75443532 4.81454606
0.75721880 7.78583789 2.08868539
0.75287130 9.71739474 3.44765926
6.54957456 13.66989395 4.73096077
0.77391432 13.58802777 3.33064058
6.51467588 11.63717135 0.67767999
6.47703872 5.81683829 4.78999100
0.74820332 11.61021085 2.06400710
0.72857360 5.79969347 3.40566368
2.54207840 16.61745461 5.59361935
6.50886702 7.79794939 6.12565328
6.51128572 9.72795095 10.16506410
0.76195912 7.82008626 7.51415218
0.76197567 9.79275538 8.80878849
6.53540893 13.63917048 10.26649240
0.81627755 13.70140227 8.96158009
6.51478086 11.73687275 6.11558492
6.47707696 5.79990874 10.21290529
0.75716968 11.78039076 7.51487968
0.73160190 5.82568955 8.83202379
2.67350049 7.78618436 0.68929948
2.67510553 9.75007921 4.79953787
4.58929304 7.79453010 2.09205035
4.59901927 9.72708783 3.45117151
2.69952024 13.59439680 4.66511932
4.64892368 13.61007093 3.34817397
2.69375621 11.59526763 0.74289504
2.64411495 5.81683601 4.78818486
4.62581667 11.62091117 2.07366278
4.56053687 5.80409567 3.40629441
2.67240712 7.79759862 6.11807792
2.67491724 9.72222495 10.17158922
4.58788433 7.80915269 7.50707144
4.59262219 9.77671579 8.81354854
2.71868619 13.58199253 10.32807622
4.60378925 13.64910722 8.93534677
2.66956579 11.71487669 6.12637786
2.64544956 5.79704789 10.21501975
4.59540513 11.75190689 7.49736450
4.56002337 5.81810156 8.83186925
4.64364227 16.68233122 7.98237968
2.64046410 15.01776115 5.56000878
0.84356363 14.93910025 2.31237120
2.56345561 4.51499715 5.86219017
0.64595918 4.48794320 2.34269884
2.79212528 14.92285451 0.51718753
1.00456130 15.16731996 8.19601155
2.56279712 4.48808832 0.44349449
0.64900771 4.53347110 7.74595402
6.52137036 15.02229454 5.72091261
4.69498703 14.95145285 2.32240325
6.39469158 4.51492295 5.86452213
4.47930656 4.49254370 2.34277286
6.58898120 14.96415977 0.47476356
4.52926123 15.08382277 8.04526754
6.39412995 4.49029018 0.44126397
4.47959752 4.52456843 7.74740198
0.08985230 15.02983288 1.64915831
7.15292199 4.43627497 6.51877748
1.40236293 4.40123718 1.68875711
2.01763637 15.03740922 1.15095028
0.22823371 15.69666717 7.94396723
7.15031677 4.40350210 1.09559540
1.40818643 4.44592830 7.09372805
7.16521575 15.73313487 5.57128224
3.93126586 15.02986581 1.66277283
3.32221164 4.43185884 6.51478623
5.23552050 4.40762014 1.68844305
5.83316942 15.04225133 1.13923759
3.31917429 4.40439435 1.09796887
5.23872720 4.44083723 7.09446552
3.15417679 19.18076769 7.26703372
3.75037616 17.36671302 6.62732164
6.16237574 17.11386561 7.78394165
2.70049031 17.23293116 4.14153531
4.10280136 17.37736420 9.30897778
1.06769980 17.00395851 6.09024155
3.12265103 20.12116419 7.44686342
4.75342905 17.98111042 5.75699202
--------------------------------------------------------------------------------------------------------
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 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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 2342
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092581E+04 (-0.1161459E+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 = 23169.51087493
-Hartree energ DENC = -37343.96939871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34253700
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01173773
eigenvalues EBANDS = -543.37891114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.58071724 eV
energy without entropy = 2092.59245497 energy(sigma->0) = 2092.58462982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2232371E+04 (-0.2141738E+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 = 23169.51087493
-Hartree energ DENC = -37343.96939871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34253700
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00408209
eigenvalues EBANDS = -2775.76543977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.78999158 eV
energy without entropy = -139.79407366 energy(sigma->0) = -139.79135227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3226123E+03 (-0.3193469E+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 = 23169.51087493
-Hartree energ DENC = -37343.96939871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34253700
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00321921
eigenvalues EBANDS = -3098.37684281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.40225749 eV
energy without entropy = -462.40547670 energy(sigma->0) = -462.40333056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1264329E+02 (-0.1257845E+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 = 23169.51087493
-Hartree energ DENC = -37343.96939871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34253700
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350967
eigenvalues EBANDS = -3111.02042437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.04554858 eV
energy without entropy = -475.04905826 energy(sigma->0) = -475.04671847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4847881E+00 (-0.4842816E+00)
number of electron 325.9999945 magnetization
augmentation part 11.8346000 magnetization
Broyden mixing:
rms(total) = 0.42244E+01 rms(broyden)= 0.42203E+01
rms(prec ) = 0.43786E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37343.96939871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34253700
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00352278
eigenvalues EBANDS = -3111.50522558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.53033669 eV
energy without entropy = -475.53385947 energy(sigma->0) = -475.53151095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2939430E+02 (-0.1262975E+02)
number of electron 325.9999947 magnetization
augmentation part 9.5005087 magnetization
Broyden mixing:
rms(total) = 0.24911E+01 rms(broyden)= 0.24902E+01
rms(prec ) = 0.25176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37739.15851419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26926752
PAW double counting = 19929.01117118 -19259.58372791
entropy T*S EENTRO = 0.00403097
eigenvalues EBANDS = -2706.07101160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13603490 eV
energy without entropy = -446.14006587 energy(sigma->0) = -446.13737856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1443150E+00 (-0.1572109E+01)
number of electron 325.9999949 magnetization
augmentation part 8.9434097 magnetization
Broyden mixing:
rms(total) = 0.10516E+01 rms(broyden)= 0.10514E+01
rms(prec ) = 0.10766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
1.1973 1.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37808.48138212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.14697212
PAW double counting = 28336.77774292 -27667.43428840
entropy T*S EENTRO = 0.00339327
eigenvalues EBANDS = -2642.68553684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28034991 eV
energy without entropy = -446.28374318 energy(sigma->0) = -446.28148100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5010410E+00 (-0.1821159E+00)
number of electron 325.9999949 magnetization
augmentation part 9.1618618 magnetization
Broyden mixing:
rms(total) = 0.44953E+00 rms(broyden)= 0.44949E+00
rms(prec ) = 0.46283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0398 1.0398 2.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37824.65215610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.11292131
PAW double counting = 31710.77903370 -31041.21866549
entropy T*S EENTRO = 0.00323016
eigenvalues EBANDS = -2628.19642168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77930896 eV
energy without entropy = -445.78253911 energy(sigma->0) = -445.78038568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4561593E-01 (-0.5190691E-01)
number of electron 325.9999949 magnetization
augmentation part 9.2200736 magnetization
Broyden mixing:
rms(total) = 0.85491E-01 rms(broyden)= 0.85460E-01
rms(prec ) = 0.90643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
2.5002 1.0966 1.0966 1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37872.66122184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25907159
PAW double counting = 34767.52425362 -34098.17660293
entropy T*S EENTRO = 0.00325688
eigenvalues EBANDS = -2584.07519949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73369303 eV
energy without entropy = -445.73694991 energy(sigma->0) = -445.73477866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8985078E-02 (-0.1307278E-01)
number of electron 325.9999949 magnetization
augmentation part 9.1770073 magnetization
Broyden mixing:
rms(total) = 0.50309E-01 rms(broyden)= 0.50264E-01
rms(prec ) = 0.53777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.3890 1.7624 0.9978 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37884.17600213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02564621
PAW double counting = 35155.37034795 -34485.97456888
entropy T*S EENTRO = 0.00324846
eigenvalues EBANDS = -2573.38409885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74267811 eV
energy without entropy = -445.74592657 energy(sigma->0) = -445.74376093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3903800E-02 (-0.1991717E-02)
number of electron 325.9999949 magnetization
augmentation part 9.1912311 magnetization
Broyden mixing:
rms(total) = 0.18028E-01 rms(broyden)= 0.18014E-01
rms(prec ) = 0.21458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.5538 1.9898 1.1581 0.9841 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37883.39262021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88979271
PAW double counting = 34998.60618348 -34329.09074826
entropy T*S EENTRO = 0.00323214
eigenvalues EBANDS = -2574.15517091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74658191 eV
energy without entropy = -445.74981405 energy(sigma->0) = -445.74765929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2454871E-02 (-0.6046697E-03)
number of electron 325.9999949 magnetization
augmentation part 9.1939967 magnetization
Broyden mixing:
rms(total) = 0.10909E-01 rms(broyden)= 0.10904E-01
rms(prec ) = 0.13775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
2.7538 2.4470 0.9471 1.1086 1.1086 1.0540 1.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37886.66971959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07373641
PAW double counting = 35003.78240657 -34334.26502448
entropy T*S EENTRO = 0.00323046
eigenvalues EBANDS = -2571.06641529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74903678 eV
energy without entropy = -445.75226724 energy(sigma->0) = -445.75011360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2174698E-02 (-0.2810155E-03)
number of electron 325.9999949 magnetization
augmentation part 9.1880269 magnetization
Broyden mixing:
rms(total) = 0.63140E-02 rms(broyden)= 0.63080E-02
rms(prec ) = 0.84819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
2.6812 2.2765 1.0773 1.0559 1.1267 1.1267 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37888.79722607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16723585
PAW double counting = 34984.71508001 -34315.19166529
entropy T*S EENTRO = 0.00322608
eigenvalues EBANDS = -2569.04061119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75121148 eV
energy without entropy = -445.75443756 energy(sigma->0) = -445.75228684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8954982E-03 (-0.4765846E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1907952 magnetization
Broyden mixing:
rms(total) = 0.43404E-02 rms(broyden)= 0.43383E-02
rms(prec ) = 0.66160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
2.9114 2.3245 1.6889 0.9418 0.9418 1.1081 1.1081 1.0254 1.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37888.75047981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16066401
PAW double counting = 34978.64461829 -34309.12319951
entropy T*S EENTRO = 0.00322621
eigenvalues EBANDS = -2569.07968530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75210698 eV
energy without entropy = -445.75533319 energy(sigma->0) = -445.75318238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2366143E-02 (-0.5366404E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1895367 magnetization
Broyden mixing:
rms(total) = 0.32412E-02 rms(broyden)= 0.32395E-02
rms(prec ) = 0.45274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
3.3518 2.3904 2.2707 1.0340 1.0340 1.0847 1.0847 1.1131 0.9015 0.7664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.80789266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20513893
PAW double counting = 34966.52483645 -34297.01658325
entropy T*S EENTRO = 0.00322544
eigenvalues EBANDS = -2568.05594716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75447312 eV
energy without entropy = -445.75769856 energy(sigma->0) = -445.75554827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1657520E-02 (-0.3031618E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1909534 magnetization
Broyden mixing:
rms(total) = 0.25558E-02 rms(broyden)= 0.25545E-02
rms(prec ) = 0.32386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
3.7132 2.4951 2.3830 0.9815 0.9815 1.0259 1.0259 1.1493 0.9581 0.9581
0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.94788546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20258906
PAW double counting = 34959.52431927 -34290.01648035
entropy T*S EENTRO = 0.00322468
eigenvalues EBANDS = -2567.91464697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75613064 eV
energy without entropy = -445.75935531 energy(sigma->0) = -445.75720553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9180141E-03 (-0.1549386E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1926795 magnetization
Broyden mixing:
rms(total) = 0.19765E-02 rms(broyden)= 0.19753E-02
rms(prec ) = 0.23827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
4.1959 2.5995 2.3066 1.0765 1.0765 1.1916 1.1916 1.0261 1.0261 0.9170
0.8770 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.83990107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19561700
PAW double counting = 34962.26911042 -34292.75759873
entropy T*S EENTRO = 0.00322459
eigenvalues EBANDS = -2568.02025000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75704865 eV
energy without entropy = -445.76027324 energy(sigma->0) = -445.75812351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5434071E-03 (-0.9390835E-05)
number of electron 325.9999949 magnetization
augmentation part 9.1921473 magnetization
Broyden mixing:
rms(total) = 0.15969E-02 rms(broyden)= 0.15959E-02
rms(prec ) = 0.18515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
4.9262 2.7113 2.3329 1.9403 0.9808 0.9808 0.9987 0.9987 1.0886 1.0886
0.9340 0.9340 0.8492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.80857814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19714921
PAW double counting = 34969.71967788 -34300.20758004
entropy T*S EENTRO = 0.00322447
eigenvalues EBANDS = -2568.05423457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75759206 eV
energy without entropy = -445.76081653 energy(sigma->0) = -445.75866688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3475862E-03 (-0.3995896E-05)
number of electron 325.9999949 magnetization
augmentation part 9.1921711 magnetization
Broyden mixing:
rms(total) = 0.97240E-03 rms(broyden)= 0.97193E-03
rms(prec ) = 0.11209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
5.8748 2.9510 2.3095 2.3095 1.0571 1.0571 1.0204 1.0204 1.0724 0.9616
0.9616 0.8120 0.8684 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.66124496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19398607
PAW double counting = 34975.02943570 -34305.51661771
entropy T*S EENTRO = 0.00322470
eigenvalues EBANDS = -2568.19947257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75793965 eV
energy without entropy = -445.76116434 energy(sigma->0) = -445.75901455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1128890E-03 (-0.3990357E-05)
number of electron 325.9999949 magnetization
augmentation part 9.1917973 magnetization
Broyden mixing:
rms(total) = 0.84200E-03 rms(broyden)= 0.84111E-03
rms(prec ) = 0.93074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
6.0492 3.0125 2.3457 2.3457 1.0160 1.0160 0.9039 0.9039 1.0010 1.0010
1.0320 1.0320 0.9176 0.9176 0.7453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.57605217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19321528
PAW double counting = 34976.17933910 -34306.66737676
entropy T*S EENTRO = 0.00322488
eigenvalues EBANDS = -2568.28315199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75805253 eV
energy without entropy = -445.76127741 energy(sigma->0) = -445.75912749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4108592E-04 (-0.8229451E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1918216 magnetization
Broyden mixing:
rms(total) = 0.51311E-03 rms(broyden)= 0.51296E-03
rms(prec ) = 0.59122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
6.6844 3.0172 2.3338 2.3338 1.0134 1.0134 1.3063 1.3063 0.9808 0.9808
1.0306 1.0306 1.0531 0.8014 0.8447 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.50611743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19189191
PAW double counting = 34975.95463742 -34306.44167732
entropy T*S EENTRO = 0.00322489
eigenvalues EBANDS = -2568.35280223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75809362 eV
energy without entropy = -445.76131851 energy(sigma->0) = -445.75916858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.5135404E-04 (-0.9123710E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1918045 magnetization
Broyden mixing:
rms(total) = 0.38274E-03 rms(broyden)= 0.38242E-03
rms(prec ) = 0.43816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6769
7.0974 3.0804 2.4047 2.4047 1.7080 0.9636 0.9636 1.0449 1.0449 1.0728
1.0728 1.1404 1.1404 0.8512 0.8512 0.8749 0.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.43692557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19224178
PAW double counting = 34974.79943158 -34305.28627830
entropy T*S EENTRO = 0.00322489
eigenvalues EBANDS = -2568.42258850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75814497 eV
energy without entropy = -445.76136986 energy(sigma->0) = -445.75921994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3330901E-04 (-0.3040591E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1917130 magnetization
Broyden mixing:
rms(total) = 0.35333E-03 rms(broyden)= 0.35325E-03
rms(prec ) = 0.38818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
7.3908 3.3227 2.6777 2.2183 2.2183 1.0152 1.0152 1.1694 1.1694 1.0385
1.0385 0.9894 0.9894 1.1029 1.0008 0.8349 0.8202 0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.36970292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19251960
PAW double counting = 34974.24530648 -34304.73246685
entropy T*S EENTRO = 0.00322485
eigenvalues EBANDS = -2568.48980858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75817828 eV
energy without entropy = -445.76140313 energy(sigma->0) = -445.75925323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1955687E-04 (-0.3020442E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1916638 magnetization
Broyden mixing:
rms(total) = 0.14891E-03 rms(broyden)= 0.14873E-03
rms(prec ) = 0.17068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
7.6095 3.6117 2.8308 2.2756 2.2756 1.0333 1.0333 1.1056 1.1056 0.9480
0.9480 1.0384 1.0384 1.0773 0.9254 0.9254 0.9038 0.9038 0.7836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.30717153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19221988
PAW double counting = 34973.44864931 -34303.93632856
entropy T*S EENTRO = 0.00322482
eigenvalues EBANDS = -2568.55154090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75819784 eV
energy without entropy = -445.76142266 energy(sigma->0) = -445.75927278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.8102128E-05 (-0.2071419E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1916638 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.51087493
-Hartree energ DENC = -37889.27413145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19176556
PAW double counting = 34973.15120306 -34303.63881081
entropy T*S EENTRO = 0.00322482
eigenvalues EBANDS = -2568.58420627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75820594 eV
energy without entropy = -445.76143076 energy(sigma->0) = -445.75928088
--------------------------------------------------------------------------------------------------------
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 -89.2708 2 -89.3131 3 -89.2632 4 -89.2974 5 -89.5869
6 -89.5447 7 -89.1944 8 -89.6271 9 -89.1833 10 -89.6198
11 -91.3790 12 -89.2362 13 -89.2847 14 -89.2497 15 -89.3218
16 -89.5811 17 -89.5557 18 -89.3076 19 -89.6246 20 -89.3094
21 -89.6298 22 -89.2627 23 -89.3424 24 -89.2649 25 -89.2885
26 -89.7602 27 -89.5291 28 -89.1573 29 -89.6263 30 -89.1738
31 -89.6213 32 -89.2478 33 -89.2875 34 -89.2515 35 -89.3353
36 -89.5192 37 -89.8329 38 -89.3450 39 -89.6157 40 -89.3728
41 -89.6308 42 -91.3107 43 -76.8433 44 -76.4782 45 -76.4384
46 -76.4415 47 -76.4445 48 -76.3483 49 -76.4406 50 -76.4398
51 -76.4194 52 -76.4027 53 -76.4338 54 -76.4437 55 -76.4938
56 -76.8851 57 -76.4481 58 -76.4369 59 -39.7376 60 -39.7599
61 -39.7885 62 -39.7061 63 -40.3981 64 -39.7919 65 -39.7596
66 -40.5517 67 -39.5887 68 -39.7684 69 -39.7915 70 -39.7049
71 -39.7879 72 -39.7565 73 -39.7263 74 -70.9937 75 -81.5748
76 -81.3607 77 -81.2993 78 -81.7752 79 -79.3942 80 -81.7886
E-fermi : -0.0460 XC(G=0): -5.5327 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2151 2.00000
2 -26.0343 2.00000
3 -25.8320 2.00000
4 -25.4375 2.00000
5 -25.3498 2.00000
6 -23.7269 2.00000
7 -21.2413 2.00000
8 -21.1740 2.00000
9 -21.1308 2.00000
10 -20.9617 2.00000
11 -20.8690 2.00000
12 -20.7341 2.00000
13 -20.6827 2.00000
14 -20.6470 2.00000
15 -20.6457 2.00000
16 -20.6440 2.00000
17 -20.6425 2.00000
18 -20.6372 2.00000
19 -20.6333 2.00000
20 -20.2073 2.00000
21 -20.1462 2.00000
22 -20.1163 2.00000
23 -16.4751 2.00000
24 -11.8662 2.00000
25 -11.2475 2.00000
26 -11.0547 2.00000
27 -10.7967 2.00000
28 -10.7478 2.00000
29 -10.5995 2.00000
30 -10.3406 2.00000
31 -10.2887 2.00000
32 -10.1831 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
19.125 26.687 0.002 0.001 0.000 0.003 0.001 0.000
26.687 37.243 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29376.85686-34768.99589 28561.58422 51.13185 -12.50610 -85.69681
Hartree 33769.01996-28503.31604 32623.46075 -1.95553 28.87586 -8.93349
E(xc) -1328.97717 -1330.12015 -1327.91516 0.22926 -0.10208 -0.26293
Local -67400.49785 59009.26973-65421.68010 -42.97979 -27.77373 73.30514
n-local 904.62885 905.80807 904.73268 1.47568 -2.74779 -0.75130
augment -25.42277 -20.17014 -22.17864 -0.98969 1.03286 3.07342
Kinetic 4560.89025 4544.23391 4517.81041 -6.80875 12.43103 19.07568
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.0547919 -18.7338382 -19.6291786 0.1030197 -0.7899432 -0.1902850
in kB 0.8034953 -14.2706360 -14.9526680 0.0784760 -0.6017449 -0.1449510
external PRESSURE = -9.4732696 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)
-----------------------------------------------------------------------------------
6.50483 7.79260 0.68905 -0.006876 0.007359 0.019157
6.50768 9.75444 4.81455 0.013686 -0.009523 0.014971
0.75722 7.78584 2.08869 -0.004637 0.010935 -0.015819
0.75287 9.71739 3.44766 -0.005917 -0.016954 -0.021655
6.54957 13.66989 4.73096 -0.030042 -0.008669 -0.018840
0.77391 13.58803 3.33064 -0.006994 -0.001147 -0.036937
6.51468 11.63717 0.67768 -0.004163 -0.086663 0.052261
6.47704 5.81684 4.78999 0.000723 -0.008427 0.015144
0.74820 11.61021 2.06401 0.046430 -0.030346 -0.007008
0.72857 5.79969 3.40566 -0.003500 -0.001015 -0.018145
2.54208 16.61745 5.59362 0.081194 -0.143301 -0.291811
6.50887 7.79795 6.12565 -0.005611 -0.002564 -0.001426
6.51129 9.72795 10.16506 -0.015898 -0.047119 -0.000946
0.76196 7.82009 7.51415 -0.010959 -0.039417 -0.030597
0.76198 9.79276 8.80879 0.012389 -0.040016 0.031055
6.53541 13.63917 10.26649 0.037821 -0.028147 0.046818
0.81628 13.70140 8.96158 -0.002047 -0.099951 -0.038937
6.51478 11.73687 6.11558 0.010857 0.013033 0.026178
6.47708 5.79991 10.21291 0.003066 0.015953 0.017348
0.75717 11.78039 7.51488 0.002462 0.031106 0.009226
0.73160 5.82569 8.83202 -0.000145 -0.020194 0.001881
2.67350 7.78618 0.68930 0.009730 0.018102 0.022067
2.67511 9.75008 4.79954 -0.000914 0.041089 -0.004854
4.58929 7.79453 2.09205 0.009552 -0.009718 -0.031614
4.59902 9.72709 3.45117 0.014354 -0.048534 -0.021184
2.69952 13.59440 4.66512 -0.008132 0.073244 0.019229
4.64892 13.61007 3.34817 -0.042563 0.024664 -0.002489
2.69376 11.59527 0.74290 -0.018209 0.014667 -0.046923
2.64411 5.81684 4.78818 0.005781 -0.027413 0.002199
4.62582 11.62091 2.07366 -0.039974 0.004202 0.066735
4.56054 5.80410 3.40629 0.009501 0.009562 -0.017584
2.67241 7.79760 6.11808 0.007552 -0.000870 0.011416
2.67492 9.72222 10.17159 0.021495 -0.004594 0.028314
4.58788 7.80915 7.50707 0.013849 -0.010185 -0.003926
4.59262 9.77672 8.81355 -0.009531 -0.040916 0.013034
2.71869 13.58199 10.32808 -0.091922 0.007084 0.005531
4.60379 13.64911 8.93535 -0.078516 0.180226 -0.058043
2.66957 11.71488 6.12638 -0.001840 0.112833 -0.011273
2.64545 5.79705 10.21502 0.009798 -0.000503 0.020226
4.59541 11.75191 7.49736 0.006732 -0.016459 -0.052297
4.56002 5.81810 8.83187 0.012242 -0.008524 -0.009885
4.64364 16.68233 7.98238 -0.014917 0.006128 0.076080
2.64046 15.01776 5.56001 0.085258 -0.038641 0.051711
0.84356 14.93910 2.31237 0.045339 -0.017889 0.029445
2.56346 4.51500 5.86219 -0.021531 -0.010267 -0.009931
0.64596 4.48794 2.34270 -0.018473 0.003589 0.015817
2.79213 14.92285 0.51719 0.063064 -0.013766 -0.048560
1.00456 15.16732 8.19601 0.112563 0.067015 -0.032376
2.56280 4.48809 0.44349 -0.019254 -0.002909 -0.017402
0.64901 4.53347 7.74595 -0.021629 0.006179 0.013458
6.52137 15.02229 5.72091 -0.152588 -0.176151 0.012234
4.69499 14.95145 2.32240 0.070842 -0.027610 0.022812
6.39469 4.51492 5.86452 -0.018016 -0.000053 -0.014142
4.47931 4.49254 2.34277 -0.016961 0.012203 0.017316
6.58898 14.96416 0.47476 0.034104 0.026670 -0.015430
4.52926 15.08382 8.04527 -0.129159 -0.143579 0.186105
6.39413 4.49029 0.44126 -0.013377 0.016796 -0.021527
4.47960 4.52457 7.74740 -0.019961 0.005323 0.014230
0.08985 15.02983 1.64916 -0.044045 0.009072 0.008316
7.15292 4.43627 6.51878 0.018793 0.007181 0.009624
1.40236 4.40124 1.68876 0.017243 0.013194 -0.004457
2.01764 15.03741 1.15095 -0.020490 -0.030375 0.023801
0.22823 15.69667 7.94397 -0.109177 0.016579 -0.024828
7.15032 4.40350 1.09560 0.016474 0.013300 0.004220
1.40819 4.44593 7.09373 0.019697 0.012438 -0.006106
7.16522 15.73313 5.57128 0.111943 0.176108 -0.053257
3.93127 15.02987 1.66277 -0.024563 -0.008691 0.026719
3.32221 4.43186 6.51479 0.019688 0.010269 0.013488
5.23552 4.40762 1.68844 0.014977 0.009335 -0.006254
5.83317 15.04225 1.13924 -0.038327 0.000384 0.030190
3.31917 4.40439 1.09797 0.015383 0.009632 0.005336
5.23873 4.44084 7.09447 0.019206 0.009062 -0.005411
3.15418 19.18077 7.26703 0.043304 0.399152 0.045858
3.75038 17.36671 6.62732 0.003803 0.183158 -0.044323
6.16238 17.11387 7.78394 0.214141 0.036928 0.191062
2.70049 17.23293 4.14154 0.029701 0.114556 -0.027169
4.10280 17.37736 9.30898 0.026919 -0.145745 -0.069381
1.06770 17.00396 6.09024 0.036010 0.165005 0.038465
3.12265 20.12116 7.44686 -0.039456 -0.467580 -0.072951
4.75343 17.98111 5.75699 -0.237351 -0.058894 -0.043384
-----------------------------------------------------------------------------------
total drift: 0.049025 -0.000548 -0.005734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7582059427 eV
energy without entropy= -445.7614307603 energy(sigma->0) = -445.75928088
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.705
2 0.722 0.931 0.062 1.715
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.925 0.155 1.785
6 0.708 0.933 0.149 1.791
7 0.724 0.947 0.061 1.731
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.629 0.958 0.490 2.077
12 0.724 0.930 0.058 1.711
13 0.722 0.936 0.063 1.721
14 0.724 0.928 0.058 1.709
15 0.722 0.929 0.062 1.713
16 0.708 0.933 0.151 1.792
17 0.706 0.926 0.160 1.792
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.147 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.915 0.147 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.930 0.061 1.713
24 0.723 0.926 0.057 1.706
25 0.722 0.935 0.063 1.720
26 0.708 0.912 0.151 1.771
27 0.708 0.928 0.150 1.786
28 0.723 0.949 0.061 1.733
29 0.706 0.917 0.148 1.770
30 0.723 0.946 0.061 1.730
31 0.706 0.917 0.147 1.770
32 0.724 0.930 0.058 1.712
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.929 0.061 1.712
36 0.708 0.934 0.150 1.792
37 0.706 0.909 0.149 1.764
38 0.722 0.928 0.057 1.707
39 0.706 0.918 0.148 1.772
40 0.722 0.927 0.057 1.706
41 0.706 0.915 0.147 1.769
42 0.628 0.958 0.492 2.077
43 1.236 2.975 0.005 4.216
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.246 2.935 0.009 4.191
48 1.246 2.941 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.939 0.010 4.195
52 1.247 2.932 0.009 4.188
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.969 0.005 4.210
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.138 0.006 0.000 0.144
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 0.152 0.006 0.000 0.158
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 0.140 0.007 0.001 0.147
74 0.988 2.062 0.019 3.069
75 1.473 3.755 0.006 5.234
76 1.475 3.750 0.006 5.231
77 1.476 3.745 0.006 5.227
78 1.473 3.754 0.005 5.232
79 1.473 3.740 0.008 5.220
80 1.494 3.632 0.009 5.135
--------------------------------------------------
tot 61.79 110.55 5.01 177.35
total amount of memory used by VASP MPI-rank0 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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): 712.090
User time (sec): 710.442
System time (sec): 1.648
Elapsed time (sec): 712.139
Maximum memory used (kb): 1569744.
Average memory used (kb): N/A
Minor page faults: 163447
Major page faults: 0
Voluntary context switches: 7576