iterations/neb0_image05_iter41_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 17:25:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 4 2.34 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.37 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 2 2.34 23 2.35 9 2.35 3 2.37
5 0.855 0.540 0.436- 51 1.68 27 2.35 6 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.35 9 2.35 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 28 2.34 4 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.328 0.655 0.517- 76 1.60 43 1.61 78 1.63 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 35 2.35 15 2.35 7 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40
16 0.849 0.538 0.947- 55 1.69 37 2.35 17 2.36 7 2.38
17 0.104 0.542 0.825- 48 1.71 36 2.32 16 2.36 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.40 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.37 24 2.37 3 2.37 39 2.39
23 0.349 0.385 0.443- 4 2.35 25 2.35 32 2.37 38 2.38
24 0.599 0.307 0.192- 22 2.37 25 2.37 1 2.37 31 2.39
25 0.599 0.383 0.319- 2 2.35 23 2.35 30 2.35 24 2.37
26 0.355 0.537 0.430- 43 1.72 6 2.34 27 2.34 38 2.36
27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.458 0.068- 9 2.34 33 2.35 36 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.601 0.459 0.193- 28 2.35 25 2.35 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40
33 0.350 0.384 0.939- 35 2.35 28 2.35 15 2.35 22 2.37
34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.40
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.348 0.536 0.951- 47 1.69 17 2.32 37 2.34 28 2.35
37 0.595 0.539 0.825- 56 1.70 36 2.34 16 2.35 40 2.39
38 0.349 0.464 0.565- 40 2.35 26 2.36 20 2.36 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.465 0.690- 38 2.35 18 2.36 37 2.39 35 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.40
42 0.608 0.659 0.734- 77 1.60 56 1.61 75 1.62 74 1.76
43 0.354 0.592 0.521- 11 1.61 26 1.72
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.141 0.602 0.757- 63 0.97 17 1.71
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.96 5 1.68
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.589 0.596 0.741- 42 1.61 37 1.70
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.593 0.105- 47 1.01
63 0.034 0.619 0.732- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.940 0.621 0.517- 51 0.96
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.422 0.755 0.663- 79 0.99
74 0.484 0.686 0.612- 80 1.39 42 1.76 11 1.77
75 0.808 0.679 0.717- 42 1.62
76 0.343 0.680 0.381- 11 1.60
77 0.543 0.684 0.861- 42 1.60
78 0.132 0.672 0.562- 11 1.63
79 0.412 0.793 0.685- 73 0.99
80 0.606 0.713 0.540- 74 1.39
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)
0.848638760 0.307381040 0.063848010
0.849467600 0.385134040 0.443749030
0.098612640 0.307264100 0.192144280
0.098746130 0.383439510 0.318426230
0.854984080 0.540395630 0.436432010
0.102969130 0.537461320 0.307946720
0.849963340 0.458969270 0.065019970
0.845136970 0.229519650 0.441918110
0.099642610 0.458595720 0.191501410
0.094981920 0.228754310 0.314155950
0.327810250 0.655022650 0.516861950
0.849053830 0.307870060 0.565486410
0.849208240 0.383805910 0.938133040
0.099032940 0.308524690 0.693025330
0.099680820 0.386894410 0.813616050
0.849241780 0.538230090 0.946619540
0.104243580 0.541814850 0.824809910
0.850518650 0.463790500 0.564236470
0.845043390 0.228733030 0.942458050
0.098843060 0.466039200 0.692402130
0.095214790 0.229593780 0.815251920
0.348774730 0.307420580 0.063884860
0.348651890 0.385491170 0.443374030
0.598668720 0.307375230 0.192179060
0.599497760 0.383499780 0.318912800
0.354586400 0.536799870 0.429634830
0.607061900 0.538141610 0.308594320
0.350651640 0.458361420 0.067780400
0.345049570 0.229389480 0.441712170
0.601043320 0.459015910 0.192726670
0.595109130 0.228978640 0.314292870
0.348681480 0.307927870 0.565070330
0.349686360 0.383988940 0.938775170
0.598747850 0.308220790 0.692591610
0.599176540 0.386138870 0.813486350
0.348483420 0.536454900 0.951358940
0.595153880 0.539454060 0.824686420
0.348863850 0.463855650 0.565187290
0.345198450 0.228711480 0.942567120
0.599916790 0.464529330 0.690449180
0.595045220 0.229460730 0.815048210
0.608470370 0.658937960 0.733860960
0.354206450 0.592123000 0.521060100
0.111130760 0.590306360 0.212689290
0.334287880 0.177884820 0.540811740
0.083974740 0.176875970 0.216161030
0.363345330 0.589128570 0.046067390
0.141228960 0.601821130 0.757074980
0.334104760 0.176965660 0.040898110
0.084334450 0.178646890 0.714633610
0.851570430 0.593840020 0.528902340
0.613052900 0.591020810 0.213344580
0.834105230 0.178084240 0.541149190
0.584278320 0.177158600 0.216145250
0.860816360 0.590351130 0.044241350
0.588920690 0.595901920 0.740569190
0.834189450 0.176999930 0.040790550
0.584182740 0.178377700 0.714841340
0.012289430 0.592980800 0.151214630
0.933261710 0.175091240 0.601548580
0.182872620 0.173670660 0.155772870
0.263534070 0.593405870 0.105474840
0.034200650 0.619061390 0.732139010
0.933050000 0.173776810 0.101205670
0.183648770 0.175411100 0.654411760
0.939719260 0.620501460 0.517435850
0.513239520 0.593190260 0.152457640
0.433380750 0.174779500 0.601205570
0.683115150 0.173920860 0.155728100
0.761810020 0.593804840 0.105218970
0.432976130 0.173804520 0.101303630
0.683433880 0.175257730 0.654540000
0.421764940 0.755048970 0.663160710
0.484467100 0.685908460 0.612064890
0.807840720 0.678929900 0.717058230
0.342902010 0.679860810 0.381191140
0.543302120 0.684025330 0.861354040
0.131926410 0.671722860 0.562123320
0.412345720 0.792782480 0.684525830
0.605678410 0.712623640 0.539519910
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)
0.84863876 0.30738104 0.06384801
0.84946760 0.38513404 0.44374903
0.09861264 0.30726410 0.19214428
0.09874613 0.38343951 0.31842623
0.85498408 0.54039563 0.43643201
0.10296913 0.53746132 0.30794672
0.84996334 0.45896927 0.06501997
0.84513697 0.22951965 0.44191811
0.09964261 0.45859572 0.19150141
0.09498192 0.22875431 0.31415595
0.32781025 0.65502265 0.51686195
0.84905383 0.30787006 0.56548641
0.84920824 0.38380591 0.93813304
0.09903294 0.30852469 0.69302533
0.09968082 0.38689441 0.81361605
0.84924178 0.53823009 0.94661954
0.10424358 0.54181485 0.82480991
0.85051865 0.46379050 0.56423647
0.84504339 0.22873303 0.94245805
0.09884306 0.46603920 0.69240213
0.09521479 0.22959378 0.81525192
0.34877473 0.30742058 0.06388486
0.34865189 0.38549117 0.44337403
0.59866872 0.30737523 0.19217906
0.59949776 0.38349978 0.31891280
0.35458640 0.53679987 0.42963483
0.60706190 0.53814161 0.30859432
0.35065164 0.45836142 0.06778040
0.34504957 0.22938948 0.44171217
0.60104332 0.45901591 0.19272667
0.59510913 0.22897864 0.31429287
0.34868148 0.30792787 0.56507033
0.34968636 0.38398894 0.93877517
0.59874785 0.30822079 0.69259161
0.59917654 0.38613887 0.81348635
0.34848342 0.53645490 0.95135894
0.59515388 0.53945406 0.82468642
0.34886385 0.46385565 0.56518729
0.34519845 0.22871148 0.94256712
0.59991679 0.46452933 0.69044918
0.59504522 0.22946073 0.81504821
0.60847037 0.65893796 0.73386096
0.35420645 0.59212300 0.52106010
0.11113076 0.59030636 0.21268929
0.33428788 0.17788482 0.54081174
0.08397474 0.17687597 0.21616103
0.36334533 0.58912857 0.04606739
0.14122896 0.60182113 0.75707498
0.33410476 0.17696566 0.04089811
0.08433445 0.17864689 0.71463361
0.85157043 0.59384002 0.52890234
0.61305290 0.59102081 0.21334458
0.83410523 0.17808424 0.54114919
0.58427832 0.17715860 0.21614525
0.86081636 0.59035113 0.04424135
0.58892069 0.59590192 0.74056919
0.83418945 0.17699993 0.04079055
0.58418274 0.17837770 0.71484134
0.01228943 0.59298080 0.15121463
0.93326171 0.17509124 0.60154858
0.18287262 0.17367066 0.15577287
0.26353407 0.59340587 0.10547484
0.03420065 0.61906139 0.73213901
0.93305000 0.17377681 0.10120567
0.18364877 0.17541110 0.65441176
0.93971926 0.62050146 0.51743585
0.51323952 0.59319026 0.15245764
0.43338075 0.17477950 0.60120557
0.68311515 0.17392086 0.15572810
0.76181002 0.59380484 0.10521897
0.43297613 0.17380452 0.10130363
0.68343388 0.17525773 0.65454000
0.42176494 0.75504897 0.66316071
0.48446710 0.68590846 0.61206489
0.80784072 0.67892990 0.71705823
0.34290201 0.67986081 0.38119114
0.54330212 0.68402533 0.86135404
0.13192641 0.67172286 0.56212332
0.41234572 0.79278248 0.68452583
0.60567841 0.71262364 0.53951991
position of ions in cartesian coordinates (Angst):
6.50320368 7.78479370 0.69193748
6.50955517 9.75398172 4.80902361
0.75567852 7.78183205 2.08231752
0.75670147 9.71106572 3.45086785
6.55182850 13.68616780 4.72972716
0.78906274 13.61185288 3.33729867
6.51335407 11.62394753 0.70463832
6.47636911 5.81286056 4.78918146
0.76357128 11.61448692 2.07535057
0.72785595 5.79347741 3.40458971
2.51204273 16.58923464 5.60136734
6.50638440 7.79717871 6.12832325
6.50756766 9.72034524 10.16679167
0.75889932 7.81375800 7.51049569
0.76386409 9.79856521 8.81736867
6.50782468 13.63132291 10.25876208
0.79882898 13.72211125 8.93867945
6.51760947 11.74605096 6.11477733
6.47565200 5.79293846 10.21366293
0.75744425 11.80300199 7.50374191
0.72964046 5.81473799 8.83509702
2.67269563 7.78579509 0.69233684
2.67175430 9.76302647 4.80495964
4.58765827 7.78464655 2.08269444
4.59401128 9.71259213 3.45614093
2.71723104 13.59510087 4.65606436
4.65197605 13.62908204 3.34431688
2.68707858 11.60855300 0.73455382
2.64414936 5.80956385 4.78694963
4.60585507 11.62512874 2.08862903
4.56038077 5.79915883 3.40607355
2.67198105 7.79864282 6.12381408
2.67968155 9.72498069 10.17375060
4.58826465 7.80606137 7.50579535
4.59154974 9.77943025 8.81596308
2.67046330 13.58636409 10.31012419
4.56072370 13.66232141 8.93734115
2.67337857 11.74770096 6.12508161
2.64529024 5.79239268 10.21484495
4.59722235 11.76476272 7.48257728
4.55989103 5.81136834 8.83288936
4.66276929 16.68839456 7.95304203
2.71431945 14.99622552 5.64686378
0.85160613 14.95021693 2.30496913
2.56168145 4.50514653 5.86091744
0.64350683 4.47959619 2.34259328
2.78435160 14.92038799 0.49924428
1.08225164 15.24184230 8.20461840
2.56027819 4.48186770 0.44322345
0.64626332 4.52444687 7.74467024
6.52566936 15.03971111 5.73185217
4.69788568 14.96831124 2.31207068
6.39183179 4.51019708 5.86457447
4.47738319 4.48675414 2.34242227
6.59652185 14.95135079 0.47945501
4.51295814 15.09193121 8.02574086
6.39247717 4.48273563 0.44205780
4.47665075 4.51762931 7.74692146
0.09417513 15.01795034 1.63875226
7.15167781 4.43439576 6.51913836
1.40137117 4.39841787 1.68815109
2.01948793 15.02871574 1.14305826
0.26208300 15.67847258 7.93438081
7.15005546 4.40110625 1.09679216
1.40731889 4.44249660 7.09203039
7.20116266 15.71494408 5.60758684
3.93300577 15.02325516 1.65222308
3.32104003 4.42650057 6.51542108
5.23477971 4.40475448 1.68766591
5.83782636 15.03882014 1.14028533
3.31793938 4.40180803 1.09785378
5.23722217 4.43861232 7.09342016
3.23202691 19.12252122 7.18684504
3.71251983 17.37145484 6.63310635
6.19056422 17.19471443 7.77094647
2.62769239 17.21829085 4.13106749
4.16337848 17.32376231 9.33471768
1.01096527 17.01218750 6.09187657
3.15984649 20.07816764 7.41838440
4.64137422 18.04804883 5.84691754
--------------------------------------------------------------------------------------------------------
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 2349
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097330E+04 (-0.1160124E+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 = 23076.21938961
-Hartree energ DENC = -37258.58290461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17924932
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01841139
eigenvalues EBANDS = -530.55444628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.33022954 eV
energy without entropy = 2097.34864093 energy(sigma->0) = 2097.33636667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2234863E+04 (-0.2144803E+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 = 23076.21938961
-Hartree energ DENC = -37258.58290461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17924932
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00327246
eigenvalues EBANDS = -2765.43957517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.53321550 eV
energy without entropy = -137.53648796 energy(sigma->0) = -137.53430632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3247418E+03 (-0.3215232E+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 = 23076.21938961
-Hartree energ DENC = -37258.58290461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17924932
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00324035
eigenvalues EBANDS = -3090.18130686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.27497930 eV
energy without entropy = -462.27821965 energy(sigma->0) = -462.27605941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1240681E+02 (-0.1235008E+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 = 23076.21938961
-Hartree energ DENC = -37258.58290461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17924932
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00356460
eigenvalues EBANDS = -3102.58844356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.68179174 eV
energy without entropy = -474.68535635 energy(sigma->0) = -474.68297994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2164
total energy-change (2. order) :-0.4647731E+00 (-0.4642013E+00)
number of electron 326.0000040 magnetization
augmentation part 11.8254626 magnetization
Broyden mixing:
rms(total) = 0.41879E+01 rms(broyden)= 0.41839E+01
rms(prec ) = 0.43437E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37258.58290461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17924932
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357838
eigenvalues EBANDS = -3103.05323038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.14656479 eV
energy without entropy = -475.15014317 energy(sigma->0) = -475.14775759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2931455E+02 (-0.1262798E+02)
number of electron 326.0000033 magnetization
augmentation part 9.4682032 magnetization
Broyden mixing:
rms(total) = 0.24742E+01 rms(broyden)= 0.24733E+01
rms(prec ) = 0.25007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37650.10439696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.04540346
PAW double counting = 19819.52364681 -19150.01992712
entropy T*S EENTRO = 0.00409447
eigenvalues EBANDS = -2701.38210321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83201872 eV
energy without entropy = -445.83611320 energy(sigma->0) = -445.83338355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1969950E+00 (-0.1606353E+01)
number of electron 326.0000030 magnetization
augmentation part 8.9160772 magnetization
Broyden mixing:
rms(total) = 0.10527E+01 rms(broyden)= 0.10525E+01
rms(prec ) = 0.10777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905 1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37715.64273549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.76144030
PAW double counting = 28014.91859948 -27345.39218650
entropy T*S EENTRO = 0.00339711
eigenvalues EBANDS = -2641.77879247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02901373 eV
energy without entropy = -446.03241084 energy(sigma->0) = -446.03014610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.5017426E+00 (-0.1859421E+00)
number of electron 326.0000031 magnetization
augmentation part 9.1411421 magnetization
Broyden mixing:
rms(total) = 0.45237E+00 rms(broyden)= 0.45233E+00
rms(prec ) = 0.46589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
1.0342 1.0342 2.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37729.71710934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.67490628
PAW double counting = 31293.23373576 -30623.48282885
entropy T*S EENTRO = 0.00323270
eigenvalues EBANDS = -2629.34047146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52727110 eV
energy without entropy = -445.53050380 energy(sigma->0) = -445.52834866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4883359E-01 (-0.5187126E-01)
number of electron 326.0000032 magnetization
augmentation part 9.1926064 magnetization
Broyden mixing:
rms(total) = 0.86317E-01 rms(broyden)= 0.86293E-01
rms(prec ) = 0.91515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
2.5043 1.0869 1.0869 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37776.45328927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84196292
PAW double counting = 34317.14357884 -33647.60560341
entropy T*S EENTRO = 0.00326244
eigenvalues EBANDS = -2586.50961285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47843751 eV
energy without entropy = -445.48169995 energy(sigma->0) = -445.47952499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9864522E-02 (-0.1328762E-01)
number of electron 326.0000031 magnetization
augmentation part 9.1471822 magnetization
Broyden mixing:
rms(total) = 0.51454E-01 rms(broyden)= 0.51407E-01
rms(prec ) = 0.55035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
2.4046 1.6771 0.9788 1.0580 1.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37787.16958896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60175034
PAW double counting = 34721.62902157 -34052.03262346
entropy T*S EENTRO = 0.00325176
eigenvalues EBANDS = -2576.62137711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48830203 eV
energy without entropy = -445.49155379 energy(sigma->0) = -445.48938595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3409371E-02 (-0.1953161E-02)
number of electron 326.0000031 magnetization
augmentation part 9.1631291 magnetization
Broyden mixing:
rms(total) = 0.18926E-01 rms(broyden)= 0.18913E-01
rms(prec ) = 0.22685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
2.5313 1.8990 1.0477 1.0477 1.1627 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37785.72531608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45570215
PAW double counting = 34561.98281324 -33892.26619321
entropy T*S EENTRO = 0.00323693
eigenvalues EBANDS = -2578.04321825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49171140 eV
energy without entropy = -445.49494833 energy(sigma->0) = -445.49279038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2669767E-02 (-0.6674546E-03)
number of electron 326.0000031 magnetization
augmentation part 9.1663288 magnetization
Broyden mixing:
rms(total) = 0.11606E-01 rms(broyden)= 0.11599E-01
rms(prec ) = 0.14854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
2.7228 2.3702 1.0298 1.0298 0.9184 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37788.25852043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61662425
PAW double counting = 34557.68949468 -33887.97110660
entropy T*S EENTRO = 0.00323500
eigenvalues EBANDS = -2575.67537190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49438117 eV
energy without entropy = -445.49761617 energy(sigma->0) = -445.49545951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1900775E-02 (-0.2087929E-03)
number of electron 326.0000031 magnetization
augmentation part 9.1619196 magnetization
Broyden mixing:
rms(total) = 0.56845E-02 rms(broyden)= 0.56801E-02
rms(prec ) = 0.86359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
2.6710 2.2654 1.2179 0.9645 1.1020 1.1020 1.0241 1.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37789.87828519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70561075
PAW double counting = 34545.84965887 -33876.11809552
entropy T*S EENTRO = 0.00323066
eigenvalues EBANDS = -2574.15966533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49628195 eV
energy without entropy = -445.49951260 energy(sigma->0) = -445.49735883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1335898E-02 (-0.4971586E-04)
number of electron 326.0000031 magnetization
augmentation part 9.1629296 magnetization
Broyden mixing:
rms(total) = 0.42784E-02 rms(broyden)= 0.42766E-02
rms(prec ) = 0.69193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.9176 2.1770 2.1770 0.9924 0.9924 1.0945 1.0945 0.9791 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37790.00015379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71323308
PAW double counting = 34537.39366751 -33867.66591854
entropy T*S EENTRO = 0.00323037
eigenvalues EBANDS = -2574.04294029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49761784 eV
energy without entropy = -445.50084821 energy(sigma->0) = -445.49869463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2734340E-02 (-0.5910728E-04)
number of electron 326.0000031 magnetization
augmentation part 9.1618965 magnetization
Broyden mixing:
rms(total) = 0.30601E-02 rms(broyden)= 0.30583E-02
rms(prec ) = 0.44507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
3.4566 2.4492 2.3336 1.0142 1.0142 1.0514 1.0514 1.1273 0.8957 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37790.72193959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75893969
PAW double counting = 34525.33504440 -33855.61891867
entropy T*S EENTRO = 0.00322928
eigenvalues EBANDS = -2573.35797112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50035218 eV
energy without entropy = -445.50358146 energy(sigma->0) = -445.50142861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1570112E-02 (-0.3855055E-04)
number of electron 326.0000031 magnetization
augmentation part 9.1629570 magnetization
Broyden mixing:
rms(total) = 0.23290E-02 rms(broyden)= 0.23275E-02
rms(prec ) = 0.30353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
3.6861 2.4378 2.4378 1.0044 1.0044 1.0043 1.0043 1.1638 1.0626 1.0626
0.7864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37790.55296581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74925992
PAW double counting = 34514.69244852 -33844.97429137
entropy T*S EENTRO = 0.00322820
eigenvalues EBANDS = -2573.52086558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50192230 eV
energy without entropy = -445.50515050 energy(sigma->0) = -445.50299836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8954344E-03 (-0.1673408E-04)
number of electron 326.0000031 magnetization
augmentation part 9.1647085 magnetization
Broyden mixing:
rms(total) = 0.18491E-02 rms(broyden)= 0.18478E-02
rms(prec ) = 0.22531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5896
4.5694 2.6512 1.8884 1.8884 1.1725 1.1725 0.9967 0.9967 0.9581 0.9581
1.0158 0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37790.26267777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74031130
PAW double counting = 34520.23700227 -33850.51442296
entropy T*S EENTRO = 0.00322847
eigenvalues EBANDS = -2573.80752285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50281773 eV
energy without entropy = -445.50604620 energy(sigma->0) = -445.50389389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5465597E-03 (-0.6765183E-05)
number of electron 326.0000031 magnetization
augmentation part 9.1641342 magnetization
Broyden mixing:
rms(total) = 0.96718E-03 rms(broyden)= 0.96670E-03
rms(prec ) = 0.12318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
6.0163 3.0140 2.5150 2.0436 0.9977 0.9977 0.9936 0.9936 1.1031 1.1031
1.0072 1.0072 0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37790.13040808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74075206
PAW double counting = 34525.88492399 -33856.16269943
entropy T*S EENTRO = 0.00322834
eigenvalues EBANDS = -2573.94042499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50336429 eV
energy without entropy = -445.50659263 energy(sigma->0) = -445.50444040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3118693E-03 (-0.4636986E-05)
number of electron 326.0000031 magnetization
augmentation part 9.1640632 magnetization
Broyden mixing:
rms(total) = 0.59324E-03 rms(broyden)= 0.59254E-03
rms(prec ) = 0.70314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
6.7092 3.0493 2.4888 2.0930 1.0571 1.0571 1.0260 1.0260 1.0786 1.0786
1.1059 0.8917 0.8917 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37789.87189350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73720622
PAW double counting = 34533.26411111 -33863.54218752
entropy T*S EENTRO = 0.00322867
eigenvalues EBANDS = -2574.19540495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50367616 eV
energy without entropy = -445.50690483 energy(sigma->0) = -445.50475238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.6108760E-04 (-0.2205450E-05)
number of electron 326.0000031 magnetization
augmentation part 9.1634535 magnetization
Broyden mixing:
rms(total) = 0.65385E-03 rms(broyden)= 0.65330E-03
rms(prec ) = 0.72188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
6.7514 3.0923 2.4569 2.1629 1.1633 1.1633 0.9725 0.9725 1.0339 1.0339
0.9971 0.8442 0.8735 0.8735 0.5109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37789.80703274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73757670
PAW double counting = 34532.22326003 -33862.50201974
entropy T*S EENTRO = 0.00322873
eigenvalues EBANDS = -2574.26001405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50373725 eV
energy without entropy = -445.50696598 energy(sigma->0) = -445.50481349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2471050E-04 (-0.2270591E-06)
number of electron 326.0000031 magnetization
augmentation part 9.1635085 magnetization
Broyden mixing:
rms(total) = 0.50121E-03 rms(broyden)= 0.50118E-03
rms(prec ) = 0.56501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7217
7.1297 3.0400 2.4122 2.4122 1.5097 1.0931 1.0931 1.2814 0.9907 0.9907
1.0278 1.0278 1.0921 0.8468 0.8468 0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37789.75449626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73629664
PAW double counting = 34531.42051590 -33861.69854242
entropy T*S EENTRO = 0.00322872
eigenvalues EBANDS = -2574.31202835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50376196 eV
energy without entropy = -445.50699067 energy(sigma->0) = -445.50483820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.6609901E-04 (-0.9908147E-06)
number of electron 326.0000031 magnetization
augmentation part 9.1635405 magnetization
Broyden mixing:
rms(total) = 0.41284E-03 rms(broyden)= 0.41251E-03
rms(prec ) = 0.44928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7364
7.5030 3.2233 2.4800 2.4800 2.1130 1.1238 1.1238 0.9507 0.9507 1.0382
1.0382 1.0629 1.0629 0.9148 0.7665 0.8437 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37789.63484398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73584788
PAW double counting = 34529.45818041 -33859.73509404
entropy T*S EENTRO = 0.00322865
eigenvalues EBANDS = -2574.43241079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50382806 eV
energy without entropy = -445.50705670 energy(sigma->0) = -445.50490427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2108749E-04 (-0.2398754E-06)
number of electron 326.0000031 magnetization
augmentation part 9.1635013 magnetization
Broyden mixing:
rms(total) = 0.43394E-03 rms(broyden)= 0.43388E-03
rms(prec ) = 0.46091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
7.6707 3.3498 2.6966 2.4133 2.1367 1.0312 1.0312 1.2169 1.2169 1.0230
1.0230 1.0115 1.0115 0.9902 0.9902 0.7785 0.7601 0.7601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37789.57643767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73539030
PAW double counting = 34529.11087245 -33859.38782333
entropy T*S EENTRO = 0.00322863
eigenvalues EBANDS = -2574.49034334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50384914 eV
energy without entropy = -445.50707777 energy(sigma->0) = -445.50492535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1092856E-04 (-0.1857028E-06)
number of electron 326.0000031 magnetization
augmentation part 9.1635071 magnetization
Broyden mixing:
rms(total) = 0.21165E-03 rms(broyden)= 0.21156E-03
rms(prec ) = 0.23010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
7.8075 3.5862 2.8368 2.3726 2.2081 1.1417 1.1417 1.1695 1.1695 1.0191
1.0191 0.9602 0.9602 0.9738 0.9738 0.8722 0.8722 0.7874 0.7874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37789.53663314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73492672
PAW double counting = 34528.59208241 -33858.86927401
entropy T*S EENTRO = 0.00322863
eigenvalues EBANDS = -2574.52945450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50386007 eV
energy without entropy = -445.50708870 energy(sigma->0) = -445.50493628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.6180355E-05 (-0.1506668E-06)
number of electron 326.0000031 magnetization
augmentation part 9.1635071 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.21938961
-Hartree energ DENC = -37789.51512526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73481183
PAW double counting = 34528.47134020 -33858.74867928
entropy T*S EENTRO = 0.00322863
eigenvalues EBANDS = -2574.55070619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50386625 eV
energy without entropy = -445.50709488 energy(sigma->0) = -445.50494246
--------------------------------------------------------------------------------------------------------
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 -89.3446 2 -89.3898 3 -89.3425 4 -89.3634 5 -89.6883
6 -89.6543 7 -89.2683 8 -89.6916 9 -89.2605 10 -89.6873
11 -91.4399 12 -89.3023 13 -89.3541 14 -89.3163 15 -89.4203
16 -89.6658 17 -89.6435 18 -89.3886 19 -89.6839 20 -89.4166
21 -89.6950 22 -89.3402 23 -89.4020 24 -89.3440 25 -89.3665
26 -89.8542 27 -89.6355 28 -89.2247 29 -89.6928 30 -89.2559
31 -89.6839 32 -89.3057 33 -89.3605 34 -89.3131 35 -89.4113
36 -89.5562 37 -89.8641 38 -89.4225 39 -89.6825 40 -89.4400
41 -89.6932 42 -91.2445 43 -76.8641 44 -76.5244 45 -76.4897
46 -76.4966 47 -76.4631 48 -76.3218 49 -76.4959 50 -76.4961
51 -76.4683 52 -76.4933 53 -76.4860 54 -76.4925 55 -76.4956
56 -76.8120 57 -76.4961 58 -76.4889 59 -39.7304 60 -39.7960
61 -39.8302 62 -39.7427 63 -40.4101 64 -39.8292 65 -39.7982
66 -40.6573 67 -39.6715 68 -39.8017 69 -39.8277 70 -39.7062
71 -39.8305 72 -39.7942 73 -39.1996 74 -71.0012 75 -81.3553
76 -81.3373 77 -81.0041 78 -81.5899 79 -79.1211 80 -82.0006
E-fermi : -0.1440 XC(G=0): -5.5339 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.9115 2.00000
2 -25.8329 2.00000
3 -25.5879 2.00000
4 -25.3056 2.00000
5 -25.0344 2.00000
6 -23.3140 2.00000
7 -21.2846 2.00000
8 -21.2214 2.00000
9 -21.1786 2.00000
10 -20.9264 2.00000
11 -20.8104 2.00000
12 -20.7734 2.00000
13 -20.7136 2.00000
14 -20.6994 2.00000
15 -20.6936 2.00000
16 -20.6917 2.00000
17 -20.6862 2.00000
18 -20.6840 2.00000
19 -20.5766 2.00000
20 -20.2532 2.00000
21 -20.1909 2.00000
22 -20.1590 2.00000
23 -16.2870 2.00000
24 -11.9181 2.00000
25 -11.2985 2.00000
26 -11.0458 2.00000
27 -10.8493 2.00000
28 -10.7700 2.00000
29 -10.6244 2.00000
30 -10.3861 2.00000
31 -10.3243 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.134 26.700 0.002 0.001 0.000 0.003 0.002 0.000
26.700 37.262 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29291.65260-34637.29032 28421.79144 103.59055 -30.71674 -48.72509
Hartree 33665.16300-28344.24928 32468.50538 21.28264 18.32944 8.63004
E(xc) -1328.35272 -1329.39694 -1327.22947 0.35001 -0.07059 -0.28538
Local -67207.77761 58714.73538-65125.57977 -113.41228 0.73519 22.04532
n-local 905.12536 903.54900 903.67687 1.60531 -3.33945 0.93493
augment -25.80393 -20.24620 -22.42825 -1.37669 1.07810 2.60433
Kinetic 4556.09995 4544.42009 4515.65668 -11.71493 12.51224 13.73149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6633028 -23.9216089 -21.0504655 0.3246020 -1.4718116 -1.0643602
in kB 0.5052757 -18.2224577 -16.0353435 0.2472679 -1.1211631 -0.8107840
external PRESSURE = -11.2508418 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50320 7.78479 0.69194 0.002190 0.009797 -0.082212
6.50956 9.75398 4.80902 -0.011256 0.020008 0.099334
0.75568 7.78183 2.08232 0.006987 0.004399 0.087072
0.75670 9.71107 3.45087 -0.006780 0.016152 -0.082358
6.55183 13.68617 4.72973 0.013442 0.093217 0.126768
0.78906 13.61185 3.33730 -0.128900 -0.050102 -0.109686
6.51335 11.62395 0.70464 -0.024488 0.021644 -0.114688
6.47637 5.81286 4.78918 0.000822 -0.008090 0.048326
0.76357 11.61449 2.07535 -0.061678 -0.002249 0.055822
0.72786 5.79348 3.40459 -0.000260 -0.005107 -0.040480
2.51204 16.58923 5.60137 -0.482674 0.440788 -0.132876
6.50638 7.79718 6.12832 0.007729 -0.001592 -0.084986
6.50757 9.72035 10.16679 0.018503 0.048665 0.088991
0.75890 7.81376 7.51050 0.010130 0.035253 0.101256
0.76386 9.79857 8.81737 -0.000966 -0.022586 -0.130020
6.50782 13.63132 10.25876 0.124660 0.062792 0.111547
0.79883 13.72211 8.93868 0.094772 0.562128 -0.267751
6.51761 11.74605 6.11478 -0.005425 -0.017714 -0.134078
6.47565 5.79294 10.21366 0.003208 -0.006369 0.039438
0.75744 11.80300 7.50374 0.017187 -0.099490 0.094949
0.72964 5.81474 8.83510 0.002308 0.015629 -0.062140
2.67270 7.78580 0.69234 -0.012116 -0.004598 -0.086911
2.67175 9.76303 4.80496 0.020543 -0.032667 0.110667
4.58766 7.78465 2.08269 0.002488 0.027332 0.094712
4.59401 9.71259 3.45614 -0.000504 0.048263 -0.086907
2.71723 13.59510 4.65606 -0.041980 0.572572 0.429727
4.65198 13.62908 3.34432 0.072017 0.032000 -0.074988
2.68708 11.60855 0.73455 0.023501 -0.044717 -0.044156
2.64415 5.80956 4.78695 -0.004783 0.006035 0.058451
4.60586 11.62513 2.08863 0.079614 -0.025648 0.007948
4.56038 5.79916 3.40607 -0.002879 -0.016518 -0.040400
2.67198 7.79864 6.12381 -0.003847 -0.001166 -0.101996
2.67968 9.72498 10.17375 -0.019697 -0.008290 0.078809
4.58826 7.80606 7.50580 -0.007356 0.009297 0.090576
4.59155 9.77943 8.81596 -0.001518 0.011591 -0.133747
2.67046 13.58636 10.31012 0.140259 -0.007824 0.121651
4.56072 13.66232 8.93734 0.120782 0.262979 -0.300906
2.67338 11.74770 6.12508 -0.018639 -0.226577 -0.098794
2.64529 5.79239 10.21484 -0.004902 -0.004404 0.043857
4.59722 11.76476 7.48258 -0.002281 -0.041245 0.194409
4.55989 5.81137 8.83289 -0.001355 0.003813 -0.056391
4.66277 16.68839 7.95304 0.299192 0.278937 0.659498
2.71432 14.99623 5.64686 -0.224607 -0.238498 -0.549227
0.85161 14.95022 2.30497 0.007789 -0.079308 0.042568
2.56168 4.50515 5.86092 0.013806 0.050647 -0.012457
0.64351 4.47960 2.34259 0.011522 0.045425 0.011331
2.78435 14.92039 0.49924 0.053067 -0.038522 -0.004573
1.08225 15.24184 8.20462 -0.110717 -1.092480 0.481513
2.56028 4.48187 0.44322 0.011339 0.041320 -0.010634
0.64626 4.52445 7.74467 0.014114 0.044504 0.016089
6.52567 15.03971 5.73185 -0.443012 -0.631081 -0.063276
4.69789 14.96831 2.31207 -0.008446 -0.147486 0.075388
6.39183 4.51020 5.86457 0.014739 0.039472 -0.012599
4.47738 4.48675 2.34242 0.010141 0.036535 0.010665
6.59652 14.95135 0.47946 0.000880 -0.078626 -0.074194
4.51296 15.09193 8.02574 0.128498 -0.332583 0.209510
6.39248 4.48274 0.44206 0.006584 0.037536 -0.010057
4.47665 4.51763 7.74692 0.013955 0.040218 0.015600
0.09418 15.01795 1.63875 -0.018689 0.045132 0.007855
7.15168 4.43440 6.51914 -0.007269 -0.006675 -0.006867
1.40137 4.39842 1.68815 -0.005190 -0.006471 0.005442
2.01949 15.02872 1.14306 -0.068597 0.058089 0.065027
0.26208 15.67847 7.93438 -0.308603 0.436458 -0.202798
7.15006 4.40111 1.09679 -0.004226 -0.006850 -0.004400
1.40732 4.44250 7.09203 -0.006979 -0.003912 0.009488
7.20116 15.71494 5.60759 0.407898 0.528999 -0.084943
3.93301 15.02326 1.65222 -0.015088 0.059774 -0.012217
3.32104 4.42650 6.51542 -0.008765 -0.000198 -0.008058
5.23478 4.40475 1.68767 -0.004044 -0.006631 0.004807
5.83783 15.03882 1.14029 -0.018734 0.029578 0.006786
3.31794 4.40181 1.09785 -0.002426 -0.007240 -0.002123
5.23722 4.43861 7.09342 -0.005240 -0.005646 0.007285
3.23203 19.12252 7.18685 -0.212055 1.401484 0.440493
3.71252 17.37145 6.63311 -1.061649 -0.785022 1.143171
6.19056 17.19471 7.77095 -0.694168 -0.447961 0.093163
2.62769 17.21829 4.13107 0.098762 -0.251128 0.516102
4.16338 17.32376 9.33472 0.056427 -0.085644 -0.298787
1.01097 17.01219 6.09188 0.805917 -0.296779 -0.310607
3.15985 20.07817 7.41838 0.082442 -1.446960 -0.353155
4.64137 18.04805 5.84692 1.274574 1.144192 -1.618650
-----------------------------------------------------------------------------------
total drift: 0.045613 0.051123 0.012656
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5038662520 eV
energy without entropy= -445.5070948790 energy(sigma->0) = -445.50494246
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.927 0.057 1.707
2 0.722 0.929 0.061 1.712
3 0.723 0.927 0.057 1.708
4 0.722 0.934 0.063 1.719
5 0.705 0.919 0.152 1.776
6 0.707 0.931 0.150 1.789
7 0.724 0.937 0.059 1.720
8 0.706 0.914 0.147 1.767
9 0.723 0.944 0.060 1.727
10 0.706 0.916 0.147 1.769
11 0.627 0.933 0.461 2.020
12 0.724 0.929 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.921 0.060 1.703
16 0.708 0.920 0.147 1.775
17 0.707 0.914 0.142 1.763
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.147 1.770
20 0.724 0.921 0.056 1.701
21 0.706 0.914 0.147 1.767
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.927 0.057 1.708
25 0.722 0.933 0.062 1.717
26 0.710 0.909 0.141 1.760
27 0.708 0.929 0.150 1.787
28 0.723 0.950 0.061 1.734
29 0.706 0.914 0.147 1.767
30 0.723 0.942 0.060 1.725
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.934 0.063 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.941 0.153 1.801
37 0.706 0.905 0.146 1.757
38 0.722 0.931 0.058 1.712
39 0.706 0.917 0.147 1.770
40 0.722 0.925 0.057 1.704
41 0.706 0.914 0.147 1.767
42 0.626 0.940 0.471 2.037
43 1.241 2.952 0.006 4.199
44 1.248 2.931 0.009 4.187
45 1.247 2.930 0.009 4.186
46 1.247 2.930 0.009 4.186
47 1.247 2.935 0.009 4.192
48 1.254 2.914 0.011 4.179
49 1.247 2.930 0.009 4.186
50 1.247 2.931 0.009 4.187
51 1.246 2.939 0.010 4.196
52 1.248 2.929 0.009 4.187
53 1.247 2.930 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.247 2.931 0.009 4.187
56 1.236 2.966 0.005 4.207
57 1.247 2.930 0.009 4.186
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.139 0.006 0.000 0.145
63 0.154 0.006 0.000 0.161
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.154 0.006 0.000 0.160
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.006 0.000 0.138
74 0.981 2.093 0.025 3.100
75 1.474 3.741 0.005 5.221
76 1.476 3.740 0.006 5.222
77 1.475 3.744 0.006 5.225
78 1.474 3.741 0.005 5.220
79 1.473 3.728 0.007 5.208
80 1.491 3.665 0.013 5.169
--------------------------------------------------
tot 61.80 110.37 4.92 177.09
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): 707.304
User time (sec): 705.740
System time (sec): 1.564
Elapsed time (sec): 707.460
Maximum memory used (kb): 1566108.
Average memory used (kb): N/A
Minor page faults: 153824
Major page faults: 0
Voluntary context switches: 8003