iterations/neb0_image04_iter61_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 21:50:40
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.850 0.459 0.064- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.522- 76 1.58 78 1.62 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.101 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.41
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.37 38 2.37 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.353 0.540 0.434- 43 1.64 6 2.37 27 2.37 38 2.39
27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.599 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.564- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.604 0.660 0.738- 77 1.60 75 1.60 56 1.64 74 1.70
43 0.352 0.593 0.520- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
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 0.048- 62 1.01 36 1.68
48 0.124 0.599 0.752- 63 0.98 17 1.65
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 0.855 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
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 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 42 1.64 37 1.65
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 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.026 0.623 0.737- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.623 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.747 0.656- 79 0.98
74 0.472 0.686 0.627- 11 1.69 42 1.70
75 0.806 0.675 0.720- 42 1.60
76 0.363 0.679 0.385- 11 1.58
77 0.558 0.680 0.874- 42 1.60
78 0.133 0.669 0.547- 11 1.62
79 0.417 0.784 0.675- 73 0.98
80 0.587 0.742 0.521-
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)
0.848435150 0.307156040 0.062996580
0.848607880 0.385304520 0.444957300
0.098432640 0.307039970 0.193211660
0.098494160 0.383357220 0.318057940
0.856398130 0.541085070 0.436844980
0.102517900 0.537313900 0.306702950
0.850097950 0.458956340 0.064346020
0.845224590 0.229288930 0.442201350
0.099150830 0.458435580 0.192593490
0.095101180 0.228537770 0.313982780
0.338398980 0.658122460 0.521539530
0.848898020 0.307683420 0.564536240
0.849354450 0.383923330 0.938985270
0.099060860 0.308287120 0.693864700
0.099362080 0.386458660 0.812045530
0.851201630 0.537834090 0.949312460
0.101493650 0.541693230 0.824697260
0.849999250 0.464049970 0.562891060
0.845142650 0.228440090 0.942602850
0.099071940 0.465075380 0.693153900
0.095273270 0.229426140 0.814680980
0.348259130 0.306981360 0.062966640
0.348748570 0.385420130 0.444685730
0.598235760 0.307121840 0.193239340
0.598871650 0.383556250 0.317869900
0.353462760 0.539976770 0.434058520
0.607159280 0.538123010 0.308261510
0.350622660 0.458023640 0.066916060
0.345152600 0.229265290 0.442061910
0.601958240 0.458895430 0.193259150
0.595163420 0.228575860 0.314025200
0.348647850 0.307804600 0.564006980
0.349038860 0.383594640 0.939255920
0.598510200 0.307937570 0.693500290
0.599058810 0.385872340 0.812176630
0.350565220 0.536670880 0.952417410
0.598600640 0.540091590 0.823946670
0.348841030 0.463573530 0.563571300
0.345070390 0.228394760 0.942722960
0.599357410 0.464149050 0.692411410
0.595036150 0.229264760 0.814684470
0.603641550 0.659953730 0.737732480
0.352172840 0.593408370 0.520046500
0.111017010 0.589736920 0.211884230
0.334130860 0.178015730 0.541171160
0.083806260 0.176881980 0.215982820
0.362826650 0.588870690 0.047573980
0.124140140 0.598531150 0.752170840
0.333953720 0.176875580 0.041085840
0.084168030 0.178536730 0.714574180
0.854723170 0.593542910 0.527328530
0.614370870 0.589990080 0.211832430
0.833986550 0.178074900 0.541408220
0.584104830 0.176940760 0.215950120
0.861765770 0.590047800 0.044707740
0.594029030 0.595148240 0.743210160
0.833981860 0.176917860 0.040994160
0.584104130 0.178309200 0.714744970
0.011213060 0.593428190 0.151472980
0.933221200 0.174663620 0.601522520
0.182794830 0.173243830 0.155875650
0.262081040 0.593932250 0.106517390
0.026227230 0.622561770 0.737071700
0.932977150 0.173333250 0.101142870
0.183510720 0.174900110 0.654616480
0.937737140 0.622685130 0.517602220
0.512958640 0.594084230 0.152625300
0.433324780 0.174437790 0.601240300
0.683052220 0.173384330 0.155765840
0.761581060 0.594216300 0.104826070
0.432946820 0.173323320 0.101227340
0.683411380 0.174796940 0.654694050
0.433746860 0.746915070 0.655606630
0.471583710 0.685906200 0.627475900
0.805768260 0.674602380 0.719716860
0.363447080 0.678893300 0.384987780
0.557560530 0.679860710 0.874221630
0.132588510 0.668570980 0.546674180
0.416646440 0.784238740 0.675250000
0.586662840 0.741910700 0.521476530
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)
0.84843515 0.30715604 0.06299658
0.84860788 0.38530452 0.44495730
0.09843264 0.30703997 0.19321166
0.09849416 0.38335722 0.31805794
0.85639813 0.54108507 0.43684498
0.10251790 0.53731390 0.30670295
0.85009795 0.45895634 0.06434602
0.84522459 0.22928893 0.44220135
0.09915083 0.45843558 0.19259349
0.09510118 0.22853777 0.31398278
0.33839898 0.65812246 0.52153953
0.84889802 0.30768342 0.56453624
0.84935445 0.38392333 0.93898527
0.09906086 0.30828712 0.69386470
0.09936208 0.38645866 0.81204553
0.85120163 0.53783409 0.94931246
0.10149365 0.54169323 0.82469726
0.84999925 0.46404997 0.56289106
0.84514265 0.22844009 0.94260285
0.09907194 0.46507538 0.69315390
0.09527327 0.22942614 0.81468098
0.34825913 0.30698136 0.06296664
0.34874857 0.38542013 0.44468573
0.59823576 0.30712184 0.19323934
0.59887165 0.38355625 0.31786990
0.35346276 0.53997677 0.43405852
0.60715928 0.53812301 0.30826151
0.35062266 0.45802364 0.06691606
0.34515260 0.22926529 0.44206191
0.60195824 0.45889543 0.19325915
0.59516342 0.22857586 0.31402520
0.34864785 0.30780460 0.56400698
0.34903886 0.38359464 0.93925592
0.59851020 0.30793757 0.69350029
0.59905881 0.38587234 0.81217663
0.35056522 0.53667088 0.95241741
0.59860064 0.54009159 0.82394667
0.34884103 0.46357353 0.56357130
0.34507039 0.22839476 0.94272296
0.59935741 0.46414905 0.69241141
0.59503615 0.22926476 0.81468447
0.60364155 0.65995373 0.73773248
0.35217284 0.59340837 0.52004650
0.11101701 0.58973692 0.21188423
0.33413086 0.17801573 0.54117116
0.08380626 0.17688198 0.21598282
0.36282665 0.58887069 0.04757398
0.12414014 0.59853115 0.75217084
0.33395372 0.17687558 0.04108584
0.08416803 0.17853673 0.71457418
0.85472317 0.59354291 0.52732853
0.61437087 0.58999008 0.21183243
0.83398655 0.17807490 0.54140822
0.58410483 0.17694076 0.21595012
0.86176577 0.59004780 0.04470774
0.59402903 0.59514824 0.74321016
0.83398186 0.17691786 0.04099416
0.58410413 0.17830920 0.71474497
0.01121306 0.59342819 0.15147298
0.93322120 0.17466362 0.60152252
0.18279483 0.17324383 0.15587565
0.26208104 0.59393225 0.10651739
0.02622723 0.62256177 0.73707170
0.93297715 0.17333325 0.10114287
0.18351072 0.17490011 0.65461648
0.93773714 0.62268513 0.51760222
0.51295864 0.59408423 0.15262530
0.43332478 0.17443779 0.60124030
0.68305222 0.17338433 0.15576584
0.76158106 0.59421630 0.10482607
0.43294682 0.17332332 0.10122734
0.68341138 0.17479694 0.65469405
0.43374686 0.74691507 0.65560663
0.47158371 0.68590620 0.62747590
0.80576826 0.67460238 0.71971686
0.36344708 0.67889330 0.38498778
0.55756053 0.67986071 0.87422163
0.13258851 0.66857098 0.54667418
0.41664644 0.78423874 0.67525000
0.58666284 0.74191070 0.52147653
position of ions in cartesian coordinates (Angst):
6.50164340 7.77909530 0.68271032
6.50296705 9.75829933 4.82211795
0.75429916 7.77615569 2.09388499
0.75477060 9.70898163 3.44687659
6.56266451 13.70362870 4.73420263
0.78560492 13.60811929 3.32381961
6.51438560 11.62362006 0.69733455
6.47704056 5.80701730 4.79225100
0.75980273 11.61043119 2.08718573
0.72876985 5.78799327 3.40271302
2.59318522 16.66774105 5.65205949
6.50519042 7.79245183 6.11802601
6.50868809 9.72331904 10.17602751
0.75911328 7.80774126 7.51959216
0.76142156 9.78752931 8.80034854
6.52284321 13.62129373 10.28794595
0.77775599 13.71903108 8.93745863
6.51362925 11.75262235 6.10019677
6.47641264 5.78551941 10.21523216
0.75919818 11.77859209 7.51188903
0.73008860 5.81049231 8.82890960
2.66874454 7.77467132 0.68238585
2.67249517 9.76122730 4.81917487
4.58434045 7.77822914 2.09418497
4.58921334 9.71402230 3.44483875
2.70862048 13.67555967 4.70400504
4.65272228 13.62861098 3.34071013
2.68685651 11.59999831 0.72518674
2.64493889 5.80641859 4.79073985
4.61286619 11.62207744 2.09439966
4.56079680 5.78895795 3.40317274
2.67172334 7.79552086 6.11229028
2.67471969 9.71499457 10.17896061
4.58644351 7.79888849 7.51564295
4.59064757 9.77268006 8.80176931
2.68641634 13.59183404 10.32159510
4.58713656 13.67846763 8.92932429
2.67320370 11.74055594 6.10756871
2.64430891 5.78437137 10.21653383
4.59293577 11.75513167 7.50384248
4.55982152 5.80640516 8.82894742
4.62576556 16.71412016 7.99499870
2.69873569 15.02877906 5.63587913
0.85073445 14.93579518 2.29624449
2.56047819 4.50846198 5.86481257
0.64221575 4.47974840 2.34066198
2.78037690 14.91385687 0.51557159
0.95129831 15.15851961 8.15147096
2.55912075 4.47958631 0.44525793
0.64498803 4.52165693 7.74402618
6.54982912 15.03218645 5.71479639
4.70798541 14.94220676 2.29568312
6.39092233 4.50996053 5.86738165
4.47605372 4.48123708 2.34030760
6.60379727 14.94366859 0.48450940
4.55210386 15.07284336 8.05436174
6.39088639 4.48065711 0.44426437
4.47604836 4.51589446 7.74587707
0.08592680 15.02928103 1.64155207
7.15136738 4.42356577 6.51885595
1.40077506 4.38760789 1.68926495
2.00835322 15.04204695 1.15435665
0.20098189 15.76712390 7.98783765
7.14949720 4.38987256 1.09611158
1.40626100 4.42955517 7.09424899
7.18597348 15.77024814 5.60938983
3.93085335 15.04589603 1.65404006
3.32061112 4.41784636 6.51579745
5.23429747 4.39116622 1.68807491
5.83607182 15.04924086 1.13602738
3.31771478 4.38962107 1.09702700
5.23704975 4.42694226 7.09508964
3.32384556 18.91652045 7.10497951
3.61379313 17.37139760 6.80011947
6.17468275 17.08511480 7.79975874
2.78513132 17.19378749 4.17221267
4.27264210 17.21828831 9.47416710
1.01603901 16.93236235 5.92445022
3.19280333 19.86178718 7.31785981
4.49565601 18.78977877 5.65137674
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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 2348
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091056E+04 (-0.1161035E+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 = 22789.54829057
-Hartree energ DENC = -36969.40208178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71659736
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00479984
eigenvalues EBANDS = -538.89940810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.05555078 eV
energy without entropy = 2091.05075094 energy(sigma->0) = 2091.05395083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230318E+04 (-0.2141656E+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 = 22789.54829057
-Hartree energ DENC = -36969.40208178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71659736
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01367713
eigenvalues EBANDS = -2769.19862941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.26214751 eV
energy without entropy = -139.24847037 energy(sigma->0) = -139.25758846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3256366E+03 (-0.3214567E+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 = 22789.54829057
-Hartree energ DENC = -36969.40208178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71659736
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02969784
eigenvalues EBANDS = -3094.81920976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.89874856 eV
energy without entropy = -464.86905072 energy(sigma->0) = -464.88884928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1275041E+02 (-0.1270044E+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 = 22789.54829057
-Hartree energ DENC = -36969.40208178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71659736
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02998485
eigenvalues EBANDS = -3107.56933389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.64915970 eV
energy without entropy = -477.61917485 energy(sigma->0) = -477.63916475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4616491E+00 (-0.4613877E+00)
number of electron 325.9999906 magnetization
augmentation part 12.2536379 magnetization
Broyden mixing:
rms(total) = 0.43018E+01 rms(broyden)= 0.42985E+01
rms(prec ) = 0.44992E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -36969.40208178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71659736
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03003405
eigenvalues EBANDS = -3108.03093376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.11080877 eV
energy without entropy = -478.08077473 energy(sigma->0) = -478.10079743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2940072E+02 (-0.1484122E+02)
number of electron 325.9999879 magnetization
augmentation part 8.4546267 magnetization
Broyden mixing:
rms(total) = 0.37422E+01 rms(broyden)= 0.37399E+01
rms(prec ) = 0.40290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37369.60595748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39219779
PAW double counting = 19931.46716136 -19262.71373411
entropy T*S EENTRO = 0.00966152
eigenvalues EBANDS = -2698.68958062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.71008676 eV
energy without entropy = -448.71974829 energy(sigma->0) = -448.71330727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4649510E+01 (-0.2252856E+02)
number of electron 325.9999929 magnetization
augmentation part 9.4326671 magnetization
Broyden mixing:
rms(total) = 0.20482E+01 rms(broyden)= 0.20454E+01
rms(prec ) = 0.21699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
1.1650 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37396.22888528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34425254
PAW double counting = 24083.10581401 -23413.08183330
entropy T*S EENTRO = -0.02247115
eigenvalues EBANDS = -2677.90663860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.35959699 eV
energy without entropy = -453.33712584 energy(sigma->0) = -453.35210661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6094286E+01 (-0.9182114E+00)
number of electron 325.9999930 magnetization
augmentation part 9.5074040 magnetization
Broyden mixing:
rms(total) = 0.12847E+01 rms(broyden)= 0.12844E+01
rms(prec ) = 0.13908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
0.4677 0.9638 2.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37440.98131004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67050792
PAW double counting = 29325.11782735 -28655.65515520
entropy T*S EENTRO = -0.00117062
eigenvalues EBANDS = -2630.84617563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.26531144 eV
energy without entropy = -447.26414082 energy(sigma->0) = -447.26492124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2937549E+00 (-0.3697223E+01)
number of electron 325.9999901 magnetization
augmentation part 8.9181035 magnetization
Broyden mixing:
rms(total) = 0.10707E+01 rms(broyden)= 0.10653E+01
rms(prec ) = 0.11335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9481
2.0612 0.9967 0.4379 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37468.13261055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59627604
PAW double counting = 35126.27555333 -34457.95022585
entropy T*S EENTRO = 0.02115462
eigenvalues EBANDS = -2608.21186894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.97155659 eV
energy without entropy = -446.99271121 energy(sigma->0) = -446.97860813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.8394986E+00 (-0.3827358E+00)
number of electron 325.9999900 magnetization
augmentation part 8.9262181 magnetization
Broyden mixing:
rms(total) = 0.10107E+01 rms(broyden)= 0.10104E+01
rms(prec ) = 0.10731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
1.9421 0.9748 0.4670 0.5656 0.5656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37469.90300275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70065958
PAW double counting = 35310.34006408 -34641.77210982
entropy T*S EENTRO = 0.01496028
eigenvalues EBANDS = -2605.94279412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13205797 eV
energy without entropy = -446.14701825 energy(sigma->0) = -446.13704473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1322971E+01 (-0.1606961E+00)
number of electron 325.9999906 magnetization
augmentation part 9.0366149 magnetization
Broyden mixing:
rms(total) = 0.60246E+00 rms(broyden)= 0.60214E+00
rms(prec ) = 0.65448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
1.8401 0.9917 0.9917 0.9539 0.4634 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37470.02140973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22640114
PAW double counting = 34601.97884553 -33933.00767312
entropy T*S EENTRO = 0.02110635
eigenvalues EBANDS = -2604.43652165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80908670 eV
energy without entropy = -444.83019305 energy(sigma->0) = -444.81612215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2091980E+00 (-0.8172334E+00)
number of electron 325.9999928 magnetization
augmentation part 9.4692613 magnetization
Broyden mixing:
rms(total) = 0.81307E+00 rms(broyden)= 0.80701E+00
rms(prec ) = 0.92738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9206
2.1417 0.8797 0.8797 0.9017 0.9017 0.4647 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37472.86553823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12925058
PAW double counting = 34244.92124297 -33575.65787913
entropy T*S EENTRO = -0.00488862
eigenvalues EBANDS = -2601.97063705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01828470 eV
energy without entropy = -445.01339609 energy(sigma->0) = -445.01665516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.4972052E+00 (-0.7282201E-01)
number of electron 325.9999906 magnetization
augmentation part 9.0598528 magnetization
Broyden mixing:
rms(total) = 0.43272E+00 rms(broyden)= 0.42500E+00
rms(prec ) = 0.45805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8925
2.1657 1.1336 1.1336 0.8264 0.5783 0.5783 0.4579 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37474.78185116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10430969
PAW double counting = 34951.63575947 -34282.36372603
entropy T*S EENTRO = -0.01468517
eigenvalues EBANDS = -2600.53105108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52107951 eV
energy without entropy = -444.50639434 energy(sigma->0) = -444.51618445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5499294E-01 (-0.1504475E+00)
number of electron 325.9999917 magnetization
augmentation part 9.2800712 magnetization
Broyden mixing:
rms(total) = 0.26811E+00 rms(broyden)= 0.26560E+00
rms(prec ) = 0.30622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
2.1692 2.1692 0.8175 0.8175 0.9987 0.6357 0.6023 0.4377 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37475.42150822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06357510
PAW double counting = 34785.58644932 -34116.16047348
entropy T*S EENTRO = -0.05639171
eigenvalues EBANDS = -2599.90790235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46608657 eV
energy without entropy = -444.40969486 energy(sigma->0) = -444.44728933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2910854E-01 (-0.1413673E-01)
number of electron 325.9999919 magnetization
augmentation part 9.3406630 magnetization
Broyden mixing:
rms(total) = 0.40170E+00 rms(broyden)= 0.40144E+00
rms(prec ) = 0.45221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
2.1841 2.1841 0.9702 0.9702 1.0691 0.6321 0.6321 0.4975 0.4508 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37472.87340001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20141960
PAW double counting = 34667.19944412 -33997.67177707
entropy T*S EENTRO = -0.04210392
eigenvalues EBANDS = -2602.73894260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49519510 eV
energy without entropy = -444.45309118 energy(sigma->0) = -444.48116046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.8224262E-01 (-0.4160510E-01)
number of electron 325.9999911 magnetization
augmentation part 9.1766678 magnetization
Broyden mixing:
rms(total) = 0.17243E+00 rms(broyden)= 0.17087E+00
rms(prec ) = 0.17982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
2.2466 2.2466 1.0268 1.0268 1.0471 0.6592 0.6592 0.5122 0.4482 0.2486
0.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37471.34955380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36118258
PAW double counting = 34741.80464592 -34072.31299331
entropy T*S EENTRO = -0.04703993
eigenvalues EBANDS = -2604.29935872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41295248 eV
energy without entropy = -444.36591255 energy(sigma->0) = -444.39727251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1462960E-01 (-0.4510083E-02)
number of electron 325.9999911 magnetization
augmentation part 9.1592102 magnetization
Broyden mixing:
rms(total) = 0.85391E-01 rms(broyden)= 0.82283E-01
rms(prec ) = 0.91031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
2.1610 1.9257 1.9257 0.8972 0.8972 0.9692 0.6579 0.5544 0.5544 0.4458
0.2517 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37470.60441820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36719278
PAW double counting = 34774.72883824 -34105.23599567
entropy T*S EENTRO = -0.00044179
eigenvalues EBANDS = -2605.11292221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42758208 eV
energy without entropy = -444.42714029 energy(sigma->0) = -444.42743482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2345939E-01 (-0.4779413E-02)
number of electron 325.9999909 magnetization
augmentation part 9.1286428 magnetization
Broyden mixing:
rms(total) = 0.13828E+00 rms(broyden)= 0.13801E+00
rms(prec ) = 0.15638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
2.3721 2.3721 1.5769 0.9464 0.9464 0.9382 0.9382 0.6315 0.6315 0.5465
0.4437 0.2508 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37468.75139881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40172893
PAW double counting = 34811.55998452 -34142.07508705
entropy T*S EENTRO = -0.00863075
eigenvalues EBANDS = -2607.00780309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45104147 eV
energy without entropy = -444.44241072 energy(sigma->0) = -444.44816455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1767130E-01 (-0.3570922E-02)
number of electron 325.9999910 magnetization
augmentation part 9.1584369 magnetization
Broyden mixing:
rms(total) = 0.57527E-01 rms(broyden)= 0.56470E-01
rms(prec ) = 0.62896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9928
2.2949 2.2691 2.2691 0.9827 0.9827 0.8641 0.7497 0.7497 0.6687 0.6687
0.5401 0.4410 0.2509 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37468.13721169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37941408
PAW double counting = 34768.47710397 -34098.96646130
entropy T*S EENTRO = -0.02591926
eigenvalues EBANDS = -2607.59046074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43337017 eV
energy without entropy = -444.40745091 energy(sigma->0) = -444.42473042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6090409E-02 (-0.5818493E-03)
number of electron 325.9999911 magnetization
augmentation part 9.1668281 magnetization
Broyden mixing:
rms(total) = 0.50288E-01 rms(broyden)= 0.50013E-01
rms(prec ) = 0.56865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
2.6310 2.3760 2.3760 1.0422 1.0422 0.8296 0.8296 0.8493 0.8493 0.5928
0.5928 0.5258 0.4418 0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37467.78433449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38416711
PAW double counting = 34783.36961048 -34113.85974148
entropy T*S EENTRO = -0.00974647
eigenvalues EBANDS = -2607.96958051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43946058 eV
energy without entropy = -444.42971412 energy(sigma->0) = -444.43621176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1691553E-02 (-0.1369434E-03)
number of electron 325.9999911 magnetization
augmentation part 9.1664348 magnetization
Broyden mixing:
rms(total) = 0.45575E-01 rms(broyden)= 0.45571E-01
rms(prec ) = 0.51560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.9093 2.5324 2.5324 1.1629 1.1629 0.9713 0.9713 0.9540 0.7608 0.7608
0.6280 0.6280 0.5374 0.4421 0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37467.61624971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40995737
PAW double counting = 34799.23183763 -34129.72828166
entropy T*S EENTRO = -0.01318462
eigenvalues EBANDS = -2608.15539591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44115214 eV
energy without entropy = -444.42796751 energy(sigma->0) = -444.43675726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1523653E-02 (-0.4624732E-03)
number of electron 325.9999912 magnetization
augmentation part 9.1819821 magnetization
Broyden mixing:
rms(total) = 0.70801E-02 rms(broyden)= 0.61091E-02
rms(prec ) = 0.71204E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.8508 2.5312 2.1306 2.1306 0.9829 0.9829 0.9536 0.9536 0.8860 0.8557
0.8557 0.6214 0.6214 0.5347 0.4420 0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37467.42471741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41691789
PAW double counting = 34798.03575171 -34128.52923638
entropy T*S EENTRO = -0.01987674
eigenvalues EBANDS = -2608.35167963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44267579 eV
energy without entropy = -444.42279905 energy(sigma->0) = -444.43605021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2376586E-02 (-0.1461662E-03)
number of electron 325.9999912 magnetization
augmentation part 9.1904139 magnetization
Broyden mixing:
rms(total) = 0.16388E-01 rms(broyden)= 0.16274E-01
rms(prec ) = 0.18909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
3.4623 2.6691 2.2031 2.2031 0.9770 0.9770 1.0152 1.0152 1.0149 0.8763
0.8763 0.7439 0.6200 0.6200 0.5366 0.4421 0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37467.03533359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40336643
PAW double counting = 34783.90101727 -34114.38646535
entropy T*S EENTRO = -0.02168701
eigenvalues EBANDS = -2608.73611490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44505237 eV
energy without entropy = -444.42336536 energy(sigma->0) = -444.43782337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9707409E-03 (-0.4642828E-04)
number of electron 325.9999912 magnetization
augmentation part 9.1873861 magnetization
Broyden mixing:
rms(total) = 0.61456E-02 rms(broyden)= 0.60876E-02
rms(prec ) = 0.70326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
3.8589 2.7081 2.0943 2.0943 1.6214 0.9801 0.9801 0.8909 0.8909 0.8377
0.8377 0.8514 0.8514 0.6224 0.6224 0.5350 0.4421 0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37466.52848580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39960488
PAW double counting = 34785.06433811 -34115.55018182
entropy T*S EENTRO = -0.01906621
eigenvalues EBANDS = -2609.24239705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44602311 eV
energy without entropy = -444.42695691 energy(sigma->0) = -444.43966771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5387529E-03 (-0.7888459E-05)
number of electron 325.9999912 magnetization
augmentation part 9.1881941 magnetization
Broyden mixing:
rms(total) = 0.73139E-02 rms(broyden)= 0.73131E-02
rms(prec ) = 0.85134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
4.6960 2.4234 2.4234 1.9018 1.9018 0.9774 0.9774 1.1479 1.1479 1.0392
0.8799 0.8799 0.8027 0.8027 0.6224 0.6224 0.5353 0.4421 0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37466.40185605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40134076
PAW double counting = 34788.80701737 -34119.29503566
entropy T*S EENTRO = -0.01936349
eigenvalues EBANDS = -2609.36882957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44656187 eV
energy without entropy = -444.42719838 energy(sigma->0) = -444.44010737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4515213E-03 (-0.1031985E-04)
number of electron 325.9999912 magnetization
augmentation part 9.1875724 magnetization
Broyden mixing:
rms(total) = 0.87958E-02 rms(broyden)= 0.87703E-02
rms(prec ) = 0.99004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
5.4096 2.5597 2.5597 2.1718 2.1718 0.9779 0.9779 1.1290 0.9653 0.9653
0.8758 0.8758 0.9405 0.8111 0.8111 0.6220 0.6220 0.5353 0.4421 0.2509
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37466.19895028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40426148
PAW double counting = 34792.58508499 -34123.07467203
entropy T*S EENTRO = -0.02096238
eigenvalues EBANDS = -2609.57193993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44701339 eV
energy without entropy = -444.42605101 energy(sigma->0) = -444.44002593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1183001E-03 (-0.1183538E-04)
number of electron 325.9999912 magnetization
augmentation part 9.1845333 magnetization
Broyden mixing:
rms(total) = 0.11236E-02 rms(broyden)= 0.93665E-03
rms(prec ) = 0.10575E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
5.4122 2.6862 2.5455 2.2316 2.2316 1.2626 0.9708 0.9708 1.0438 1.0438
1.0468 0.8810 0.8810 0.8069 0.8069 0.7972 0.6221 0.6221 0.5353 0.4421
0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37466.05198862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40571017
PAW double counting = 34795.80792341 -34126.29987175
entropy T*S EENTRO = -0.01949469
eigenvalues EBANDS = -2609.71957497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44713169 eV
energy without entropy = -444.42763699 energy(sigma->0) = -444.44063346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.9610473E-04 (-0.2401604E-05)
number of electron 325.9999912 magnetization
augmentation part 9.1842778 magnetization
Broyden mixing:
rms(total) = 0.12029E-02 rms(broyden)= 0.11973E-02
rms(prec ) = 0.12886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
6.1082 2.5933 2.5933 2.1376 2.1376 1.1641 1.1641 0.9740 0.9740 1.2011
1.0967 0.8597 0.8597 0.8521 0.8521 0.8582 0.8582 0.6220 0.6220 0.5354
0.4421 0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37465.99104033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40509968
PAW double counting = 34795.34765248 -34125.84021734
entropy T*S EENTRO = -0.01971134
eigenvalues EBANDS = -2609.77917572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44722779 eV
energy without entropy = -444.42751645 energy(sigma->0) = -444.44065735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3991020E-04 (-0.8455493E-06)
number of electron 325.9999912 magnetization
augmentation part 9.1845043 magnetization
Broyden mixing:
rms(total) = 0.80541E-03 rms(broyden)= 0.79847E-03
rms(prec ) = 0.90351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
6.1726 2.8347 2.2323 2.2323 2.1732 1.9429 1.1129 1.1129 0.9670 0.9670
0.9941 0.9941 0.8477 0.8477 0.8527 0.8527 0.7706 0.7706 0.6219 0.6219
0.5353 0.4421 0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37465.93661671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40374064
PAW double counting = 34794.64390554 -34125.13583403
entropy T*S EENTRO = -0.01947065
eigenvalues EBANDS = -2609.83315728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44726770 eV
energy without entropy = -444.42779706 energy(sigma->0) = -444.44077749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2353567E-04 (-0.4049472E-06)
number of electron 325.9999912 magnetization
augmentation part 9.1848684 magnetization
Broyden mixing:
rms(total) = 0.15640E-02 rms(broyden)= 0.15603E-02
rms(prec ) = 0.17911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
7.0858 2.7951 2.4448 2.4448 2.2841 2.2841 1.1920 1.1920 0.9750 0.9750
0.9695 0.9695 0.8753 0.8753 0.9561 0.9561 0.8232 0.8232 0.6220 0.6220
0.7507 0.5354 0.4421 0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37465.91140100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40309135
PAW double counting = 34793.78225822 -34124.27380767
entropy T*S EENTRO = -0.01978859
eigenvalues EBANDS = -2609.85780832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44729124 eV
energy without entropy = -444.42750265 energy(sigma->0) = -444.44069504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3439143E-04 (-0.6208104E-06)
number of electron 325.9999912 magnetization
augmentation part 9.1844122 magnetization
Broyden mixing:
rms(total) = 0.15555E-02 rms(broyden)= 0.15512E-02
rms(prec ) = 0.16680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
7.2247 3.2761 2.5158 2.5158 1.7842 1.7842 1.2715 1.2715 1.1684 1.1684
0.9688 0.9688 1.1187 1.1187 0.8692 0.8692 0.8198 0.8198 0.7586 0.7586
0.6220 0.6220 0.5353 0.4421 0.2509 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37465.84683758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40322599
PAW double counting = 34793.53791790 -34124.02968797
entropy T*S EENTRO = -0.01995573
eigenvalues EBANDS = -2609.92215302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44732563 eV
energy without entropy = -444.42736991 energy(sigma->0) = -444.44067372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7444312E-05 (-0.5157595E-06)
number of electron 325.9999912 magnetization
augmentation part 9.1844122 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22789.54829057
-Hartree energ DENC = -37465.82465529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40354475
PAW double counting = 34793.84117045 -34124.33337813
entropy T*S EENTRO = -0.01952370
eigenvalues EBANDS = -2609.94465592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44733308 eV
energy without entropy = -444.42780937 energy(sigma->0) = -444.44082518
--------------------------------------------------------------------------------------------------------
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 -89.8580 2 -89.8878 3 -89.8540 4 -89.8669 5 -90.0011
6 -90.0066 7 -89.7384 8 -90.1926 9 -89.7328 10 -90.1849
11 -90.6305 12 -89.8266 13 -89.8685 14 -89.8362 15 -89.9051
16 -89.9961 17 -89.9677 18 -89.8385 19 -90.1867 20 -89.8425
21 -90.1932 22 -89.8504 23 -89.9033 24 -89.8543 25 -89.8615
26 -90.1109 27 -89.9970 28 -89.7060 29 -90.1950 30 -89.7251
31 -90.1846 32 -89.8359 33 -89.8666 34 -89.8346 35 -89.9081
36 -89.9346 37 -90.1153 38 -89.8539 39 -90.1794 40 -89.8741
41 -90.1926 42 -90.6525 43 -76.6910 44 -76.8118 45 -76.9666
46 -76.9716 47 -76.7337 48 -76.5244 49 -76.9677 50 -76.9691
51 -76.5307 52 -76.7528 53 -76.9625 54 -76.9692 55 -76.7987
56 -76.7113 57 -76.9738 58 -76.9628 59 -39.9983 60 -40.2739
61 -40.3045 62 -39.9410 63 -40.3590 64 -40.3034 65 -40.2763
66 -40.3375 67 -39.8955 68 -40.2798 69 -40.3014 70 -39.9449
71 -40.3013 72 -40.2699 73 -37.5872 74 -69.0850 75 -80.8796
76 -80.5620 77 -80.5433 78 -80.9705 79 -77.3955 80 -78.3706
E-fermi : -0.8820 XC(G=0): -5.5376 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2678 2.00000
2 -25.1825 2.00000
3 -24.6352 2.00000
4 -24.5690 2.00000
5 -21.8575 2.00000
6 -21.7069 2.00000
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19 -20.7377 2.00000
20 -20.6826 2.00000
21 -20.6767 2.00000
22 -20.4337 2.00000
23 -15.8368 2.00000
24 -12.3682 2.00000
25 -11.6850 2.00000
26 -11.3689 2.00000
27 -11.2966 2.00000
28 -10.9467 2.00000
29 -10.9355 2.00000
30 -10.7421 2.00000
31 -10.6364 2.00000
32 -10.4472 2.00000
33 -10.4139 2.00000
34 -10.3157 2.00000
35 -10.3032 2.00000
36 -10.2170 2.00000
37 -10.1882 2.00000
38 -10.0779 2.00000
39 -10.0589 2.00000
40 -10.0376 2.00000
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50 -8.8863 2.00000
51 -8.8490 2.00000
52 -8.7206 2.00000
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55 -8.3540 2.00000
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57 -8.0947 2.00000
58 -7.9901 2.00000
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62 -7.6341 2.00000
63 -7.5909 2.00000
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66 -7.1050 2.00000
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71 -6.8986 2.00000
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73 -6.8177 2.00000
74 -6.7635 2.00000
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78 -6.3229 2.00000
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80 -6.2206 2.00000
81 -5.9989 2.00000
82 -5.8817 2.00000
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84 -5.8013 2.00000
85 -5.7247 2.00000
86 -5.7079 2.00000
87 -5.6893 2.00000
88 -5.6522 2.00000
89 -5.5673 2.00000
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91 -5.3947 2.00000
92 -5.3748 2.00000
93 -5.2426 2.00000
94 -5.1842 2.00000
95 -5.1097 2.00000
96 -5.0213 2.00000
97 -4.9913 2.00000
98 -4.9909 2.00000
99 -4.9743 2.00000
100 -4.9176 2.00000
101 -4.8412 2.00000
102 -4.7924 2.00000
103 -4.7490 2.00000
104 -4.7105 2.00000
105 -4.6918 2.00000
106 -4.6498 2.00000
107 -4.6318 2.00000
108 -4.5901 2.00000
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110 -4.5420 2.00000
111 -4.4995 2.00000
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116 -4.2688 2.00000
117 -4.2125 2.00000
118 -4.1513 2.00000
119 -4.1293 2.00000
120 -4.1064 2.00000
121 -4.0809 2.00000
122 -4.0179 2.00000
123 -3.9846 2.00000
124 -3.7699 2.00000
125 -3.7365 2.00000
126 -3.7319 2.00000
127 -3.7138 2.00000
128 -3.6155 2.00000
129 -3.5455 2.00000
130 -3.5081 2.00000
131 -3.4991 2.00000
132 -3.4557 2.00000
133 -3.4495 2.00000
134 -3.2028 2.00000
135 -3.1625 2.00000
136 -2.6631 2.00000
137 -2.6357 2.00000
138 -2.5998 2.00000
139 -2.5407 2.00000
140 -2.4683 2.00000
141 -2.3418 2.00000
142 -2.3359 2.00000
143 -2.3291 2.00000
144 -2.3129 2.00000
145 -2.2986 2.00000
146 -2.2508 2.00000
147 -2.2495 2.00000
148 -2.2260 2.00000
149 -2.1839 2.00000
150 -2.1728 2.00000
151 -2.1302 2.00000
152 -2.0479 2.00000
153 -1.9745 2.00000
154 -1.9540 2.00000
155 -1.8175 2.00000
156 -1.7653 2.00000
157 -1.6508 2.00000
158 -1.5999 2.00000
159 -1.4464 2.00049
160 -1.2041 2.04512
161 -1.0557 2.01112
162 -0.9767 1.71047
163 -0.8296 0.57358
164 -0.6617 -0.06540
165 0.3006 -0.00000
166 0.6232 -0.00000
167 0.6301 -0.00000
168 0.6918 -0.00000
169 0.6943 -0.00000
170 0.6989 -0.00000
171 0.8775 -0.00000
172 0.9042 -0.00000
173 0.9457 -0.00000
174 0.9845 -0.00000
175 1.0414 -0.00000
176 1.1955 -0.00000
177 1.2115 -0.00000
178 1.3631 -0.00000
179 1.5519 -0.00000
180 1.5747 -0.00000
181 1.6955 -0.00000
182 1.6969 -0.00000
183 2.0584 -0.00000
184 2.0709 -0.00000
185 2.1314 -0.00000
186 2.2099 -0.00000
187 2.2297 -0.00000
188 2.2666 -0.00000
189 2.3969 -0.00000
190 2.4305 -0.00000
191 2.4500 -0.00000
192 2.4771 -0.00000
193 2.4999 -0.00000
194 2.5332 -0.00000
195 2.5419 -0.00000
196 2.7988 -0.00000
197 2.8033 -0.00000
198 2.8670 -0.00000
199 2.9746 -0.00000
200 3.1364 -0.00000
201 3.1555 -0.00000
202 3.1657 -0.00000
203 3.1866 -0.00000
204 3.1911 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2658 2.00000
2 -25.1833 2.00000
3 -24.6346 2.00000
4 -24.5686 2.00000
5 -21.8569 2.00000
6 -21.5505 2.00000
7 -21.5477 2.00000
8 -21.5175 2.00000
9 -21.5146 2.00000
10 -21.4373 2.00000
11 -21.3931 2.00000
12 -21.0747 2.00000
13 -20.8581 2.00000
14 -20.8562 2.00000
15 -20.8472 2.00000
16 -20.8181 2.00000
17 -20.8155 2.00000
18 -20.8079 2.00000
19 -20.7430 2.00000
20 -20.6838 2.00000
21 -20.6166 2.00000
22 -20.5688 2.00000
23 -15.8361 2.00000
24 -11.8397 2.00000
25 -11.8345 2.00000
26 -11.2098 2.00000
27 -11.1986 2.00000
28 -10.9915 2.00000
29 -10.9435 2.00000
30 -10.8368 2.00000
31 -10.8282 2.00000
32 -10.7554 2.00000
33 -10.6290 2.00000
34 -10.5509 2.00000
35 -10.5166 2.00000
36 -10.3651 2.00000
37 -10.3059 2.00000
38 -10.2971 2.00000
39 -10.2464 2.00000
40 -9.7773 2.00000
41 -9.7254 2.00000
42 -9.6839 2.00000
43 -9.5887 2.00000
44 -9.5566 2.00000
45 -9.4544 2.00000
46 -9.3936 2.00000
47 -9.3902 2.00000
48 -9.3498 2.00000
49 -9.3086 2.00000
50 -8.7249 2.00000
51 -8.6795 2.00000
52 -8.6563 2.00000
53 -8.4659 2.00000
54 -8.4632 2.00000
55 -8.3661 2.00000
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57 -8.0647 2.00000
58 -7.9875 2.00000
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60 -7.5496 2.00000
61 -7.5333 2.00000
62 -7.4994 2.00000
63 -7.4471 2.00000
64 -7.3646 2.00000
65 -7.2771 2.00000
66 -7.1894 2.00000
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68 -6.9313 2.00000
69 -6.8662 2.00000
70 -6.8280 2.00000
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72 -6.6378 2.00000
73 -6.5164 2.00000
74 -6.3777 2.00000
75 -6.2637 2.00000
76 -6.0721 2.00000
77 -6.0440 2.00000
78 -5.9929 2.00000
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80 -5.8930 2.00000
81 -5.8868 2.00000
82 -5.8375 2.00000
83 -5.7913 2.00000
84 -5.7233 2.00000
85 -5.6651 2.00000
86 -5.6403 2.00000
87 -5.5425 2.00000
88 -5.4577 2.00000
89 -5.4357 2.00000
90 -5.4159 2.00000
91 -5.3716 2.00000
92 -5.3529 2.00000
93 -5.3076 2.00000
94 -5.2716 2.00000
95 -5.2012 2.00000
96 -5.1635 2.00000
97 -5.0473 2.00000
98 -5.0206 2.00000
99 -4.9940 2.00000
100 -4.9781 2.00000
101 -4.9488 2.00000
102 -4.9099 2.00000
103 -4.8955 2.00000
104 -4.8694 2.00000
105 -4.8517 2.00000
106 -4.7160 2.00000
107 -4.6952 2.00000
108 -4.6680 2.00000
109 -4.5852 2.00000
110 -4.5671 2.00000
111 -4.5136 2.00000
112 -4.4900 2.00000
113 -4.4750 2.00000
114 -4.3639 2.00000
115 -4.3371 2.00000
116 -4.3143 2.00000
117 -4.2886 2.00000
118 -4.2300 2.00000
119 -4.2027 2.00000
120 -4.0903 2.00000
121 -4.0615 2.00000
122 -4.0282 2.00000
123 -3.9834 2.00000
124 -3.9515 2.00000
125 -3.9094 2.00000
126 -3.8546 2.00000
127 -3.8373 2.00000
128 -3.8085 2.00000
129 -3.6921 2.00000
130 -3.6523 2.00000
131 -3.4704 2.00000
132 -3.4180 2.00000
133 -3.3648 2.00000
134 -3.3458 2.00000
135 -3.2624 2.00000
136 -3.2595 2.00000
137 -3.1086 2.00000
138 -3.0930 2.00000
139 -3.0846 2.00000
140 -3.0364 2.00000
141 -2.9089 2.00000
142 -2.8834 2.00000
143 -2.7001 2.00000
144 -2.6407 2.00000
145 -2.5521 2.00000
146 -2.3454 2.00000
147 -2.3345 2.00000
148 -2.3145 2.00000
149 -2.2314 2.00000
150 -2.2167 2.00000
151 -2.1855 2.00000
152 -2.1649 2.00000
153 -2.1547 2.00000
154 -2.0454 2.00000
155 -2.0355 2.00000
156 -1.9365 2.00000
157 -1.9250 2.00000
158 -1.8621 2.00000
159 -1.8512 2.00000
160 -1.7168 2.00000
161 -1.7012 2.00000
162 -1.5981 2.00001
163 -1.0531 2.00587
164 -0.8354 0.61755
165 0.3648 -0.00000
166 0.3837 -0.00000
167 0.8397 -0.00000
168 0.8421 -0.00000
169 1.5422 -0.00000
170 1.5583 -0.00000
171 1.6033 -0.00000
172 1.6129 -0.00000
173 1.6263 -0.00000
174 1.6466 -0.00000
175 1.7740 -0.00000
176 1.7836 -0.00000
177 1.9758 -0.00000
178 1.9919 -0.00000
179 2.1893 -0.00000
180 2.1948 -0.00000
181 2.2405 -0.00000
182 2.2499 -0.00000
183 2.3576 -0.00000
184 2.3645 -0.00000
185 2.3711 -0.00000
186 2.3821 -0.00000
187 2.3996 -0.00000
188 2.4148 -0.00000
189 2.5904 -0.00000
190 2.6035 -0.00000
191 2.6227 -0.00000
192 2.6353 -0.00000
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194 2.8233 -0.00000
195 3.3233 -0.00000
196 3.3296 -0.00000
197 3.4104 -0.00000
198 3.4123 -0.00000
199 3.4872 -0.00000
200 3.4946 -0.00000
201 3.5150 -0.00000
202 3.5185 -0.00000
203 3.6113 -0.00000
204 3.6564 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2672 2.00000
2 -25.1819 2.00000
3 -24.6349 2.00000
4 -24.5687 2.00000
5 -21.8571 2.00000
6 -21.6901 2.00000
7 -21.6814 2.00000
8 -21.5895 2.00000
9 -21.1762 2.00000
10 -21.1758 2.00000
11 -21.1738 2.00000
12 -21.1704 2.00000
13 -21.0750 2.00000
14 -21.0087 2.00000
15 -20.9912 2.00000
16 -20.8670 2.00000
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18 -20.7561 2.00000
19 -20.7156 2.00000
20 -20.6970 2.00000
21 -20.6773 2.00000
22 -20.4358 2.00000
23 -15.8367 2.00000
24 -12.1189 2.00000
25 -12.0888 2.00000
26 -11.4767 2.00000
27 -11.4315 2.00000
28 -10.8460 2.00000
29 -10.7727 2.00000
30 -10.4919 2.00000
31 -10.3768 2.00000
32 -10.3397 2.00000
33 -10.3354 2.00000
34 -10.2748 2.00000
35 -10.1873 2.00000
36 -10.1667 2.00000
37 -10.1528 2.00000
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50 -8.8605 2.00000
51 -8.8001 2.00000
52 -8.7844 2.00000
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55 -8.2718 2.00000
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soft charge-density along one line, 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 28796.78933-34245.18985 28237.88319 77.59194 -31.84859 -61.01166
Hartree 33201.39905-27949.29491 32213.96762 47.80871 -18.76767 -45.93897
E(xc) -1327.86284 -1329.26401 -1327.33101 0.01050 0.12032 -0.20903
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augment -23.17592 -22.24443 -22.85155 -0.41288 1.45502 1.32755
Kinetic 4564.20396 4532.35159 4516.45943 0.48265 12.21314 1.24573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9800119 -19.9191207 -19.1991158 -1.6902501 1.9027982 -1.4460391
in kB -3.0318027 -15.1735335 -14.6250646 -1.2875602 1.4494702 -1.1015307
external PRESSURE = -10.9434669 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.624E+03 -.500E+02 -.501E+02 -.645E+03 0.565E+02 0.239E+02 0.209E+02 -.648E+01 0.303E-04 -.467E-02 -.387E-03
-.316E+01 -.431E+03 0.129E+02 0.260E+02 0.451E+03 -.192E+02 -.228E+02 -.207E+02 0.640E+01 0.241E-03 0.996E-02 -.303E-03
-.267E+02 -.352E+03 -.789E+02 0.602E+02 0.357E+03 0.699E+02 -.336E+02 -.558E+01 0.891E+01 0.178E-02 0.121E-01 -.343E-02
0.263E+02 0.624E+03 0.504E+02 -.501E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.639E+01 0.350E-04 -.471E-02 0.349E-03
0.259E+02 0.619E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.206E+02 -.599E+01 0.588E-04 -.390E-02 0.178E-03
0.370E+02 -.304E+03 0.434E+02 -.624E+02 0.302E+03 -.196E+02 0.253E+02 0.161E+01 -.238E+02 -.131E-02 0.128E-01 0.293E-02
-.480E+02 -.440E+03 -.198E+02 0.700E+02 0.462E+03 0.258E+02 -.220E+02 -.214E+02 -.602E+01 -.349E-03 0.107E-01 0.144E-03
0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.565E+02 0.237E+02 0.209E+02 0.622E+01 0.318E-04 -.387E-02 -.146E-03
0.262E+02 0.624E+03 -.500E+02 -.500E+02 -.644E+03 0.565E+02 0.238E+02 0.210E+02 -.647E+01 0.202E-04 -.468E-02 -.386E-03
-.444E+02 -.452E+03 0.721E+01 0.667E+02 0.473E+03 -.136E+02 -.223E+02 -.213E+02 0.638E+01 -.246E-03 0.958E-02 -.871E-04
0.322E+01 -.201E+03 -.169E+02 -.498E+01 0.196E+03 0.543E+00 0.169E+01 0.470E+01 0.162E+02 -.241E-02 0.150E-01 -.488E-02
0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.644E+03 -.570E+02 0.239E+02 0.209E+02 0.639E+01 0.163E-04 -.468E-02 0.351E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.565E+02 0.237E+02 0.207E+02 -.602E+01 0.434E-04 -.391E-02 0.172E-03
0.399E+02 -.849E+02 0.313E+02 -.450E+02 0.858E+02 -.358E+02 0.508E+01 -.876E+00 0.448E+01 -.863E-04 0.154E-02 -.882E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.838E+00 -.467E+01 0.303E-04 -.627E-03 0.167E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 0.233E-04 -.773E-03 -.385E-04
0.422E+02 -.861E+02 -.279E+02 -.473E+02 0.872E+02 0.323E+02 0.515E+01 -.112E+01 -.439E+01 0.898E-04 0.156E-02 -.523E-04
0.481E+02 -.115E+03 -.912E+01 -.541E+02 0.121E+03 0.769E+01 0.604E+01 -.524E+01 0.146E+01 0.311E-03 0.176E-02 -.432E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.874E+00 -.470E+01 0.423E-04 -.773E-03 0.499E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.877E+00 0.465E+01 0.302E-04 -.632E-03 -.484E-05
-.321E+02 -.122E+03 0.279E+02 0.373E+02 0.128E+03 -.285E+02 -.512E+01 -.624E+01 0.664E+00 -.232E-03 0.204E-02 0.410E-03
0.373E+02 -.825E+02 0.296E+02 -.424E+02 0.834E+02 -.339E+02 0.511E+01 -.946E+00 0.434E+01 -.111E-03 0.164E-02 -.829E-04
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.869E+00 -.467E+01 0.210E-04 -.635E-03 0.629E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.869E+00 0.470E+01 0.358E-04 -.774E-03 -.521E-04
0.352E+02 -.849E+02 -.326E+02 -.402E+02 0.859E+02 0.370E+02 0.506E+01 -.955E+00 -.441E+01 0.102E-04 0.155E-02 -.651E-04
-.416E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.868E+00 -.470E+01 0.363E-04 -.778E-03 0.433E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.855E+00 0.466E+01 0.465E-04 -.634E-03 -.267E-04
0.107E+02 -.527E+02 -.705E+01 -.992E+01 0.470E+02 0.562E+01 -.952E+00 0.670E+01 0.158E+01 0.111E-02 0.204E-02 -.126E-02
0.230E+02 -.474E+03 -.350E+02 -.267E+02 0.484E+03 0.383E+02 0.397E+01 -.103E+02 -.373E+01 0.438E-02 0.151E-01 -.520E-02
-.216E+03 -.754E+03 -.762E+02 0.258E+03 0.768E+03 0.699E+02 -.426E+02 -.142E+02 0.625E+01 -.672E-02 0.125E-01 -.631E-02
-.475E+01 -.758E+03 0.353E+03 0.114E+02 0.777E+03 -.399E+03 -.657E+01 -.188E+02 0.454E+02 0.519E-02 0.134E-01 0.108E-01
0.512E+02 -.780E+03 -.333E+03 -.619E+02 0.796E+03 0.377E+03 0.106E+02 -.163E+02 -.439E+02 -.205E-02 0.103E-01 -.102E-01
0.198E+03 -.744E+03 0.387E+02 -.238E+03 0.755E+03 -.308E+02 0.402E+02 -.113E+02 -.777E+01 0.577E-02 0.127E-01 0.325E-02
0.911E+02 -.859E+03 -.125E+03 -.963E+02 0.905E+03 0.134E+03 0.468E+01 -.459E+02 -.807E+01 0.564E-02 -.753E-02 -.824E-02
-.177E+03 -.836E+03 0.227E+03 0.181E+03 0.844E+03 -.232E+03 -.391E+01 -.963E+01 0.463E+01 -.753E-02 0.973E-03 0.113E-01
-----------------------------------------------------------------------------------------------
-.755E+02 0.500E+02 0.199E+02 0.853E-13 0.000E+00 0.853E-13 0.755E+02 -.501E+02 -.199E+02 0.730E-02 0.151E+00 -.816E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50164 7.77910 0.68271 -0.007370 0.026305 0.008262
6.50297 9.75830 4.82212 -0.001089 -0.013925 -0.014413
0.75430 7.77616 2.09388 -0.006123 0.015965 -0.004705
0.75477 9.70898 3.44688 -0.021576 -0.016423 -0.000509
6.56266 13.70363 4.73420 -0.035099 -0.037749 -0.018665
0.78560 13.60812 3.32382 0.107522 0.015861 0.111456
6.51439 11.62362 0.69733 -0.007620 -0.049143 -0.000965
6.47704 5.80702 4.79225 -0.000014 -0.006351 -0.003968
0.75980 11.61043 2.08719 0.026437 -0.026213 0.006049
0.72877 5.78799 3.40271 0.000997 0.000877 0.002374
2.59319 16.66774 5.65206 -0.279231 0.027869 -0.267890
6.50519 7.79245 6.11803 0.000122 0.012634 0.004775
6.50869 9.72332 10.17603 -0.009805 -0.052459 -0.008686
0.75911 7.80774 7.51959 -0.008057 -0.021465 -0.027988
0.76142 9.78753 8.80035 -0.007000 -0.023258 0.031972
6.52284 13.62129 10.28795 -0.028365 0.037354 -0.062208
0.77776 13.71903 8.93746 0.058642 -0.126127 -0.020417
6.51363 11.75262 6.10020 -0.006145 -0.004372 -0.011904
6.47641 5.78552 10.21523 -0.000276 0.017264 0.002084
0.75920 11.77859 7.51189 -0.014663 0.078983 0.080472
0.73009 5.81049 8.82891 -0.000941 -0.013198 0.013075
2.66874 7.77467 0.68239 0.008211 0.013313 0.016565
2.67250 9.76123 4.81917 0.003161 -0.032582 -0.059904
4.58434 7.77823 2.09418 0.005779 0.021269 -0.007221
4.58921 9.71402 3.44484 0.023074 -0.027049 0.001124
2.70862 13.67556 4.70401 0.046181 -0.173743 -0.082123
4.65272 13.62861 3.34071 -0.118295 0.045572 0.082312
2.68686 11.60000 0.72519 0.007689 0.009098 -0.025167
2.64494 5.80642 4.79074 0.003891 -0.012930 -0.009943
4.61287 11.62208 2.09440 -0.034299 -0.002336 0.051710
4.56080 5.78896 3.40317 0.006038 0.010550 -0.002988
2.67172 7.79552 6.11229 -0.002490 -0.023562 0.027264
2.67472 9.71499 10.17896 0.009901 -0.001785 0.008186
4.58644 7.79889 7.51564 0.010193 -0.005548 -0.017382
4.59065 9.77268 8.80177 0.012403 -0.018877 0.039594
2.68642 13.59183 10.32160 -0.007555 0.037388 -0.091533
4.58714 13.67847 8.92932 -0.061685 -0.031700 -0.003757
2.67320 11.74056 6.10757 0.010013 0.135050 -0.044925
2.64431 5.78437 10.21653 0.003954 -0.005744 -0.000662
4.59294 11.75513 7.50384 0.026827 0.080025 0.045791
4.55982 5.80641 8.82895 0.002138 -0.016521 0.011148
4.62577 16.71412 7.99500 0.372965 0.053031 0.278326
2.69874 15.02878 5.63588 0.117418 0.085414 0.023304
0.85073 14.93580 2.29624 -0.037317 0.000633 -0.027092
2.56048 4.50846 5.86481 -0.004385 0.005373 0.004660
0.64222 4.47975 2.34066 0.003053 0.006167 0.003994
2.78038 14.91386 0.51557 -0.006769 0.005105 0.038825
0.95130 15.15852 8.15147 -0.094838 0.151277 -0.033939
2.55912 4.47959 0.44526 -0.000189 0.000532 -0.003981
0.64499 4.52166 7.74403 -0.003019 0.004362 -0.002681
6.54983 15.03219 5.71480 -0.058149 -0.012939 0.009160
4.70799 14.94221 2.29568 0.000775 -0.008053 -0.027089
6.39092 4.50996 5.86738 0.000619 0.003107 -0.000880
4.47605 4.48124 2.34031 0.002005 0.010258 0.006404
6.60380 14.94367 0.48451 -0.017946 0.007768 0.039109
4.55210 15.07284 8.05436 -0.072287 0.148353 -0.137489
6.39089 4.48066 0.44426 0.005127 0.014171 -0.008673
4.47605 4.51589 7.74588 -0.002103 0.004944 0.000145
0.08593 15.02928 1.64155 0.001616 0.039254 -0.004792
7.15137 4.42357 6.51886 0.005253 -0.002750 0.002360
1.40078 4.38761 1.68926 0.003057 -0.000552 0.001768
2.00835 15.04205 1.15436 0.024977 -0.004430 -0.011215
0.20098 15.76712 7.98784 0.044849 -0.070593 0.024646
7.14950 4.38987 1.09611 -0.000854 -0.000662 -0.002769
1.40626 4.42956 7.09425 0.005334 0.001808 0.000130
7.18597 15.77025 5.60939 0.017951 0.035382 -0.026283
3.93085 15.04590 1.65404 0.029671 -0.007192 0.039775
3.32061 4.41785 6.51580 0.004937 0.005361 0.000777
5.23430 4.39117 1.68807 -0.000648 -0.002935 0.002794
5.83607 15.04924 1.13603 0.013709 0.022803 0.000251
3.31771 4.38962 1.09703 0.001023 -0.001587 -0.002364
5.23705 4.42694 7.09509 0.003264 -0.000347 0.002230
3.32385 18.91652 7.10498 -0.150577 1.004563 0.154010
3.61379 17.37140 6.80012 0.323801 0.060688 -0.425522
6.17468 17.08511 7.79976 0.008714 -0.021499 -0.041799
2.78513 17.19379 4.17221 0.121269 -0.020628 -0.262092
4.27264 17.21829 9.47417 -0.074722 0.014856 -0.297073
1.01604 16.93236 5.92445 0.139480 0.103734 0.116334
3.19280 19.86179 7.31786 -0.548833 0.073836 0.668811
4.49566 18.78978 5.65138 0.106296 -1.550935 0.141630
-----------------------------------------------------------------------------------
total drift: 0.016655 0.049821 -0.023878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4473330755 eV
energy without entropy= -444.4278093739 energy(sigma->0) = -444.44082518
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.922 0.056 1.703
2 0.723 0.925 0.061 1.709
3 0.725 0.924 0.057 1.705
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.166 1.795
6 0.710 0.927 0.153 1.790
7 0.726 0.940 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.060 1.727
10 0.706 0.916 0.149 1.771
11 0.626 0.950 0.482 2.058
12 0.725 0.925 0.057 1.707
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.724 0.923 0.060 1.707
16 0.710 0.928 0.153 1.791
17 0.705 0.923 0.166 1.795
18 0.725 0.920 0.056 1.702
19 0.706 0.916 0.149 1.771
20 0.726 0.915 0.055 1.697
21 0.706 0.915 0.149 1.770
22 0.725 0.924 0.057 1.705
23 0.723 0.927 0.061 1.711
24 0.725 0.923 0.056 1.704
25 0.723 0.930 0.062 1.715
26 0.705 0.914 0.168 1.787
27 0.711 0.919 0.152 1.782
28 0.726 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.153 1.791
37 0.704 0.915 0.167 1.786
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.623 0.944 0.477 2.044
43 1.238 2.970 0.005 4.213
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.245 2.943 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.236 2.969 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.000 0.141
74 1.000 2.079 0.007 3.085
75 1.473 3.753 0.005 5.231
76 1.475 3.752 0.006 5.233
77 1.475 3.746 0.006 5.226
78 1.472 3.754 0.005 5.231
79 1.470 3.750 0.007 5.227
80 1.498 3.570 0.001 5.070
--------------------------------------------------
tot 61.82 110.36 5.01 177.19
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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): 775.926
User time (sec): 773.843
System time (sec): 2.084
Elapsed time (sec): 776.020
Maximum memory used (kb): 1595576.
Average memory used (kb): N/A
Minor page faults: 182478
Major page faults: 0
Voluntary context switches: 8818