iterations/neb0_image07_iter20_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 12:33:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.859 0.542 0.438- 51 1.65 6 2.35 27 2.37 18 2.39
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.35 26 2.36
7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 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 0.661 0.521- 76 1.61 43 1.68 78 1.69 74 1.72 80 2.02
12 0.850 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 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.36
17 0.101 0.542 0.824- 48 1.62 16 2.36 36 2.37 20 2.42
18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.42
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.352 0.540 0.434- 43 1.66 6 2.36 27 2.36 38 2.39
27 0.607 0.540 0.311- 52 1.68 26 2.36 30 2.37 5 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.198- 25 2.33 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.600 0.540 0.823- 56 1.65 36 2.36 16 2.36 40 2.39
38 0.351 0.463 0.562- 23 2.37 40 2.37 20 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.72
43 0.351 0.595 0.520- 26 1.66 11 1.68
44 0.112 0.590 0.210- 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 0.046- 62 1.01 36 1.68
48 0.118 0.602 0.776- 63 0.97 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.864 0.593 0.535- 66 0.98 5 1.65
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.596 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.079 0.626 0.710- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.529- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.441 0.750 0.650- 79 0.98
74 0.451 0.686 0.644- 42 1.72 11 1.72
75 0.797 0.679 0.720- 42 1.60
76 0.292 0.678 0.382- 11 1.61
77 0.545 0.681 0.879- 42 1.60
78 0.132 0.666 0.577- 11 1.69
79 0.435 0.788 0.662- 73 0.98
80 0.573 0.693 0.485- 11 2.02
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)
0.849106790 0.307679330 0.062749890
0.849707250 0.385258580 0.444533410
0.099024420 0.307428150 0.192528350
0.099088260 0.383477930 0.317528160
0.858945100 0.542273350 0.437697560
0.102862720 0.537596620 0.306028360
0.847318250 0.459001910 0.066348400
0.845460080 0.229764230 0.442137140
0.099297970 0.458572790 0.192146210
0.095250090 0.229012670 0.313832020
0.337645630 0.660582550 0.520516730
0.849635650 0.308030450 0.564930340
0.849336950 0.384408280 0.939184540
0.099303560 0.309082190 0.694330980
0.100180850 0.387482690 0.812770290
0.850632810 0.537224270 0.949633510
0.101316850 0.541997540 0.823625260
0.850943240 0.464245550 0.560837580
0.845496880 0.229006210 0.942566900
0.100322500 0.465457530 0.690563610
0.095609900 0.230118250 0.814937890
0.349126930 0.307684810 0.062871050
0.349747650 0.384765780 0.443564420
0.599185120 0.307876820 0.192479210
0.600279770 0.383943760 0.317855010
0.351932770 0.540375350 0.433780870
0.606977450 0.540447460 0.311075410
0.353058200 0.458872360 0.068187570
0.345234500 0.229458380 0.441965830
0.601553840 0.460503910 0.198038580
0.595412210 0.229381090 0.313992990
0.348756830 0.307726150 0.564814090
0.350672040 0.384495120 0.939741040
0.599141340 0.308422910 0.693377790
0.599923260 0.386515390 0.812090000
0.352066320 0.536995430 0.951640960
0.600008470 0.540226920 0.822906340
0.351057800 0.463341250 0.561871160
0.345594610 0.229010000 0.942695630
0.601139470 0.464778760 0.691201750
0.595473050 0.229751850 0.814786210
0.601564200 0.660170960 0.744980970
0.350708210 0.594515050 0.519719150
0.112484710 0.589586910 0.209913240
0.334446630 0.178004530 0.540590270
0.084151020 0.177282230 0.215978190
0.363254410 0.589235290 0.046445780
0.117871760 0.602293920 0.775705180
0.334362390 0.177472290 0.041059440
0.084545580 0.179459820 0.714119270
0.863600110 0.592577940 0.534521830
0.614944380 0.591053800 0.210920810
0.834223730 0.178405970 0.540998530
0.584567850 0.177724980 0.215911140
0.862146900 0.589873700 0.043653500
0.594268780 0.595565080 0.742895450
0.834439440 0.177472930 0.040930620
0.584334810 0.178909850 0.714480850
0.012930550 0.593902810 0.149914550
0.933421440 0.175167600 0.601220960
0.183170720 0.173778390 0.155837750
0.263054810 0.593811850 0.106282080
0.079112010 0.625892290 0.710125400
0.933424130 0.173938590 0.101110820
0.184058590 0.175761180 0.654291570
0.949037050 0.621176470 0.528912330
0.514634740 0.594713400 0.150834400
0.433482360 0.174673750 0.600875570
0.683541060 0.174156990 0.155740000
0.763417790 0.593943330 0.104788020
0.433409710 0.174024860 0.101198450
0.683684770 0.175473300 0.654423040
0.441038040 0.749935400 0.649531470
0.451221450 0.686127170 0.644195430
0.797498250 0.679242130 0.720029960
0.292312500 0.678288180 0.381854940
0.544710830 0.680780880 0.878594430
0.132094530 0.666218960 0.576756750
0.434935280 0.788060980 0.661538250
0.573109870 0.693485960 0.485007910
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)
0.84910679 0.30767933 0.06274989
0.84970725 0.38525858 0.44453341
0.09902442 0.30742815 0.19252835
0.09908826 0.38347793 0.31752816
0.85894510 0.54227335 0.43769756
0.10286272 0.53759662 0.30602836
0.84731825 0.45900191 0.06634840
0.84546008 0.22976423 0.44213714
0.09929797 0.45857279 0.19214621
0.09525009 0.22901267 0.31383202
0.33764563 0.66058255 0.52051673
0.84963565 0.30803045 0.56493034
0.84933695 0.38440828 0.93918454
0.09930356 0.30908219 0.69433098
0.10018085 0.38748269 0.81277029
0.85063281 0.53722427 0.94963351
0.10131685 0.54199754 0.82362526
0.85094324 0.46424555 0.56083758
0.84549688 0.22900621 0.94256690
0.10032250 0.46545753 0.69056361
0.09560990 0.23011825 0.81493789
0.34912693 0.30768481 0.06287105
0.34974765 0.38476578 0.44356442
0.59918512 0.30787682 0.19247921
0.60027977 0.38394376 0.31785501
0.35193277 0.54037535 0.43378087
0.60697745 0.54044746 0.31107541
0.35305820 0.45887236 0.06818757
0.34523450 0.22945838 0.44196583
0.60155384 0.46050391 0.19803858
0.59541221 0.22938109 0.31399299
0.34875683 0.30772615 0.56481409
0.35067204 0.38449512 0.93974104
0.59914134 0.30842291 0.69337779
0.59992326 0.38651539 0.81209000
0.35206632 0.53699543 0.95164096
0.60000847 0.54022692 0.82290634
0.35105780 0.46334125 0.56187116
0.34559461 0.22901000 0.94269563
0.60113947 0.46477876 0.69120175
0.59547305 0.22975185 0.81478621
0.60156420 0.66017096 0.74498097
0.35070821 0.59451505 0.51971915
0.11248471 0.58958691 0.20991324
0.33444663 0.17800453 0.54059027
0.08415102 0.17728223 0.21597819
0.36325441 0.58923529 0.04644578
0.11787176 0.60229392 0.77570518
0.33436239 0.17747229 0.04105944
0.08454558 0.17945982 0.71411927
0.86360011 0.59257794 0.53452183
0.61494438 0.59105380 0.21092081
0.83422373 0.17840597 0.54099853
0.58456785 0.17772498 0.21591114
0.86214690 0.58987370 0.04365350
0.59426878 0.59556508 0.74289545
0.83443944 0.17747293 0.04093062
0.58433481 0.17890985 0.71448085
0.01293055 0.59390281 0.14991455
0.93342144 0.17516760 0.60122096
0.18317072 0.17377839 0.15583775
0.26305481 0.59381185 0.10628208
0.07911201 0.62589229 0.71012540
0.93342413 0.17393859 0.10111082
0.18405859 0.17576118 0.65429157
0.94903705 0.62117647 0.52891233
0.51463474 0.59471340 0.15083440
0.43348236 0.17467375 0.60087557
0.68354106 0.17415699 0.15574000
0.76341779 0.59394333 0.10478802
0.43340971 0.17402486 0.10119845
0.68368477 0.17547330 0.65442304
0.44103804 0.74993540 0.64953147
0.45122145 0.68612717 0.64419543
0.79749825 0.67924213 0.72002996
0.29231250 0.67828818 0.38185494
0.54471083 0.68078088 0.87859443
0.13209453 0.66621896 0.57675675
0.43493528 0.78806098 0.66153825
0.57310987 0.69348596 0.48500791
position of ions in cartesian coordinates (Angst):
6.50679024 7.79234825 0.68003687
6.51139163 9.75713585 4.81752414
0.75883403 7.78598681 2.08647979
0.75932325 9.71203875 3.44113523
6.58218220 13.73372332 4.74344226
0.78824731 13.61527952 3.31650890
6.49308448 11.62477417 0.71903486
6.47884514 5.81905484 4.79155514
0.76093027 11.61390619 2.08233844
0.72991096 5.80002068 3.40107920
2.58741223 16.73004578 5.64097514
6.51084295 7.80124078 6.12229698
6.50855398 9.73560098 10.17818705
0.76097311 7.82787736 7.52464536
0.76769587 9.81346410 8.80820295
6.51848429 13.60584931 10.29142525
0.77640115 13.72673810 8.92584109
6.52086314 11.75757565 6.07794267
6.47912714 5.79985708 10.21484256
0.76878135 11.78827050 7.48381739
0.73266822 5.82802082 8.83169380
2.67539458 7.79248704 0.68134992
2.68015122 9.74465510 4.80702295
4.59161549 7.79734992 2.08594724
4.60000391 9.72383645 3.44467739
2.69689601 13.68565419 4.70099607
4.65132890 13.68748046 3.37120510
2.70552029 11.62149316 0.73896642
2.64556650 5.81130882 4.78969861
4.60976723 11.66281413 2.14619558
4.56270331 5.80935136 3.40282367
2.67255846 7.79353402 6.12103714
2.68723491 9.73780031 10.18421798
4.59128000 7.81118030 7.51431539
4.59727193 9.78896607 8.80083047
2.69791942 13.60005366 10.31318051
4.59792491 13.68189502 8.91804996
2.69019103 11.73467317 6.08914385
2.64832606 5.79995306 10.21623764
4.60659187 11.77107983 7.49073308
4.56316953 5.81874130 8.83005000
4.60984662 16.71962177 8.07355247
2.68751208 15.05680706 5.63233156
0.86198158 14.93199600 2.27488436
2.56289797 4.50817833 5.85851731
0.64485768 4.48988521 2.34061180
2.78365487 14.92309080 0.50334499
0.90326308 15.25381628 8.40651872
2.56225243 4.49469871 0.44497183
0.64788123 4.54503529 7.73909620
6.61785400 15.00774742 5.79275205
4.71238028 14.96914675 2.28580366
6.39273987 4.51834528 5.86294173
4.47960189 4.50109839 2.33988516
6.60671791 14.93925930 0.47308433
4.55394109 15.08340033 8.05095114
6.39439287 4.49471492 0.44357577
4.47781608 4.53110664 7.74301474
0.09908810 15.04130135 1.62466296
7.15290184 4.43632967 6.51558786
1.40365554 4.40114626 1.68885421
2.01581531 15.03899768 1.15180653
0.60624324 15.85147331 7.69581359
7.15292245 4.40520352 1.09576425
1.41045938 4.45136280 7.09072786
7.27256582 15.73203951 5.73196044
3.94369748 15.06183051 1.63463161
3.32181867 4.42382233 6.51184478
5.23804350 4.41073476 1.68779487
5.85014687 15.04232756 1.13561502
3.32126195 4.40738841 1.09671391
5.23914476 4.44407189 7.09215263
3.37971860 18.99301393 7.03914142
3.45775509 17.37699393 6.98131337
6.11130884 17.20262203 7.80315188
2.24001992 17.17846210 4.13826127
4.17417356 17.24159272 9.52155627
1.01225359 16.87279462 6.25046286
3.33295254 19.95858999 7.16926202
4.39179824 17.56336412 5.25615682
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2355
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 : 1696
total energy-change (2. order) : 0.2099672E+04 (-0.1160140E+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 = 23589.99851980
-Hartree energ DENC = -37770.51908572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93211888
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01825946
eigenvalues EBANDS = -529.84514204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.67202326 eV
energy without entropy = 2099.65376380 energy(sigma->0) = 2099.66593677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2238092E+04 (-0.2150211E+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 = 23589.99851980
-Hartree energ DENC = -37770.51908572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93211888
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00247004
eigenvalues EBANDS = -2767.92091004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.41953416 eV
energy without entropy = -138.42200420 energy(sigma->0) = -138.42035750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3260969E+03 (-0.3214859E+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 = 23589.99851980
-Hartree energ DENC = -37770.51908572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93211888
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03130255
eigenvalues EBANDS = -3093.98408400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.51648071 eV
energy without entropy = -464.48517816 energy(sigma->0) = -464.50604653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1283536E+02 (-0.1278814E+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 = 23589.99851980
-Hartree energ DENC = -37770.51908572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93211888
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03146270
eigenvalues EBANDS = -3106.81928124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.35183809 eV
energy without entropy = -477.32037539 energy(sigma->0) = -477.34135053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4715006E+00 (-0.4712302E+00)
number of electron 325.9999869 magnetization
augmentation part 12.2364044 magnetization
Broyden mixing:
rms(total) = 0.42753E+01 rms(broyden)= 0.42720E+01
rms(prec ) = 0.44692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -37770.51908572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93211888
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03149644
eigenvalues EBANDS = -3107.29074805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.82333865 eV
energy without entropy = -477.79184220 energy(sigma->0) = -477.81283983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2967963E+02 (-0.1479100E+02)
number of electron 325.9999903 magnetization
augmentation part 9.3458626 magnetization
Broyden mixing:
rms(total) = 0.27076E+01 rms(broyden)= 0.27051E+01
rms(prec ) = 0.27601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38177.26661522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39235336
PAW double counting = 19858.17888572 -19189.28464669
entropy T*S EENTRO = 0.04010920
eigenvalues EBANDS = -2691.08419129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.14371092 eV
energy without entropy = -448.18382012 energy(sigma->0) = -448.15708065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2538551E+01 (-0.2429844E+01)
number of electron 325.9999894 magnetization
augmentation part 8.9743187 magnetization
Broyden mixing:
rms(total) = 0.12216E+01 rms(broyden)= 0.12209E+01
rms(prec ) = 0.12513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
1.0543 1.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38218.32005582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.02897015
PAW double counting = 26709.43526131 -26040.28985319
entropy T*S EENTRO = -0.07133250
eigenvalues EBANDS = -2651.26854377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60515982 eV
energy without entropy = -445.53382732 energy(sigma->0) = -445.58138232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.9563888E-01 (-0.7010670E+00)
number of electron 325.9999908 magnetization
augmentation part 9.0094391 magnetization
Broyden mixing:
rms(total) = 0.77053E+00 rms(broyden)= 0.76875E+00
rms(prec ) = 0.81997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
1.4411 1.1941 0.6442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38226.05457488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.29591382
PAW double counting = 30709.14431530 -30039.60287938
entropy T*S EENTRO = 0.00448157
eigenvalues EBANDS = -2646.36844913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70079870 eV
energy without entropy = -445.70528028 energy(sigma->0) = -445.70229256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2983580E+00 (-0.1099895E+01)
number of electron 325.9999881 magnetization
augmentation part 9.5235269 magnetization
Broyden mixing:
rms(total) = 0.82504E+00 rms(broyden)= 0.81868E+00
rms(prec ) = 0.93483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
2.2875 0.9441 0.9441 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38246.22965117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.87244688
PAW double counting = 32587.15646120 -31917.42134817
entropy T*S EENTRO = -0.02672420
eigenvalues EBANDS = -2628.23073521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99915667 eV
energy without entropy = -445.97243247 energy(sigma->0) = -445.99024860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.7069119E+00 (-0.1291980E+00)
number of electron 325.9999906 magnetization
augmentation part 9.0994128 magnetization
Broyden mixing:
rms(total) = 0.45062E+00 rms(broyden)= 0.44190E+00
rms(prec ) = 0.50316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.4008 1.0299 1.0299 0.8593 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38278.70075497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89475356
PAW double counting = 34652.19880757 -33982.76751139
entropy T*S EENTRO = 0.02082771
eigenvalues EBANDS = -2597.81876124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29224476 eV
energy without entropy = -445.31307247 energy(sigma->0) = -445.29918733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2297869E+00 (-0.1384051E+00)
number of electron 325.9999900 magnetization
augmentation part 9.1562591 magnetization
Broyden mixing:
rms(total) = 0.10054E+00 rms(broyden)= 0.99317E-01
rms(prec ) = 0.10825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
2.3993 1.2518 0.9348 0.9348 0.6267 0.3112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38287.69978600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46048572
PAW double counting = 34863.88554427 -34194.45252169
entropy T*S EENTRO = -0.04044272
eigenvalues EBANDS = -2589.09613141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06245783 eV
energy without entropy = -445.02201511 energy(sigma->0) = -445.04897692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1114365E-01 (-0.1274443E-01)
number of electron 325.9999898 magnetization
augmentation part 9.1869258 magnetization
Broyden mixing:
rms(total) = 0.69974E-01 rms(broyden)= 0.69459E-01
rms(prec ) = 0.73186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0281
2.3875 1.5148 0.9047 0.9047 0.5858 0.5858 0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.32479781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44630151
PAW double counting = 34767.47828033 -34097.94995419
entropy T*S EENTRO = -0.04934647
eigenvalues EBANDS = -2590.55447886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07360148 eV
energy without entropy = -445.02425501 energy(sigma->0) = -445.05715265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3234797E-02 (-0.2172935E-02)
number of electron 325.9999898 magnetization
augmentation part 9.1833435 magnetization
Broyden mixing:
rms(total) = 0.47186E-01 rms(broyden)= 0.47180E-01
rms(prec ) = 0.49924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
2.5192 2.5192 0.8885 0.8885 0.7776 0.7776 0.7191 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.41482215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47378845
PAW double counting = 34689.17205234 -34019.62261087
entropy T*S EENTRO = -0.04705512
eigenvalues EBANDS = -2590.51858292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07683627 eV
energy without entropy = -445.02978115 energy(sigma->0) = -445.06115123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5580485E-02 (-0.9709283E-03)
number of electron 325.9999897 magnetization
augmentation part 9.2054218 magnetization
Broyden mixing:
rms(total) = 0.47259E-01 rms(broyden)= 0.47038E-01
rms(prec ) = 0.54981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
2.6242 2.5492 0.3128 0.9056 0.9056 0.9234 0.7509 0.7509 0.7435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.60705547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51685654
PAW double counting = 34495.18834460 -33825.57012139
entropy T*S EENTRO = -0.05489792
eigenvalues EBANDS = -2590.43593712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08241676 eV
energy without entropy = -445.02751884 energy(sigma->0) = -445.06411745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1342507E-02 (-0.5709891E-03)
number of electron 325.9999899 magnetization
augmentation part 9.1787553 magnetization
Broyden mixing:
rms(total) = 0.47468E-01 rms(broyden)= 0.46806E-01
rms(prec ) = 0.53219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
2.7153 2.5030 1.0119 0.9265 0.9265 0.7326 0.7326 0.7137 0.3132 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.87777410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56106223
PAW double counting = 34488.65354295 -33819.03740463
entropy T*S EENTRO = -0.03753661
eigenvalues EBANDS = -2590.22604310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08375927 eV
energy without entropy = -445.04622266 energy(sigma->0) = -445.07124706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.4867775E-03 (-0.1771370E-03)
number of electron 325.9999898 magnetization
augmentation part 9.1967487 magnetization
Broyden mixing:
rms(total) = 0.86023E-02 rms(broyden)= 0.79602E-02
rms(prec ) = 0.11427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
2.9062 2.5137 1.3194 0.8992 0.8992 0.8774 0.8774 0.3130 0.6861 0.6861
0.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.98624431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55987116
PAW double counting = 34485.60300513 -33815.98218994
entropy T*S EENTRO = -0.04774887
eigenvalues EBANDS = -2590.11035966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08327249 eV
energy without entropy = -445.03552362 energy(sigma->0) = -445.06735620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2538682E-02 (-0.1130873E-03)
number of electron 325.9999898 magnetization
augmentation part 9.1943401 magnetization
Broyden mixing:
rms(total) = 0.70179E-02 rms(broyden)= 0.70068E-02
rms(prec ) = 0.90012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.6299 2.4269 2.4269 0.9099 0.9099 0.8022 0.8022 0.8142 0.7553 0.7553
0.3131 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.97275563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57790652
PAW double counting = 34475.54422515 -33805.92276715
entropy T*S EENTRO = -0.04567742
eigenvalues EBANDS = -2590.14713663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08581117 eV
energy without entropy = -445.04013375 energy(sigma->0) = -445.07058536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2048128E-02 (-0.7088351E-04)
number of electron 325.9999898 magnetization
augmentation part 9.1984189 magnetization
Broyden mixing:
rms(total) = 0.12552E-01 rms(broyden)= 0.12488E-01
rms(prec ) = 0.14663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
2.7972 2.4876 2.4876 0.8822 0.8822 0.9458 0.9458 0.3131 0.7929 0.7929
0.8095 0.6761 0.4854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38287.07695808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59315094
PAW double counting = 34499.45923434 -33829.84569147
entropy T*S EENTRO = -0.04846133
eigenvalues EBANDS = -2590.04952768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08785930 eV
energy without entropy = -445.03939796 energy(sigma->0) = -445.07170552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1364820E-02 (-0.3584142E-04)
number of electron 325.9999898 magnetization
augmentation part 9.1939579 magnetization
Broyden mixing:
rms(total) = 0.33486E-02 rms(broyden)= 0.32040E-02
rms(prec ) = 0.42255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
3.1732 2.3053 2.3053 1.6602 1.1662 0.9678 0.9678 0.8553 0.8553 0.7528
0.7528 0.3131 0.6426 0.4671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.94248800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59820043
PAW double counting = 34499.60089181 -33829.98769671
entropy T*S EENTRO = -0.04592535
eigenvalues EBANDS = -2590.19260029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08922412 eV
energy without entropy = -445.04329877 energy(sigma->0) = -445.07391567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1617602E-02 (-0.5222068E-04)
number of electron 325.9999899 magnetization
augmentation part 9.1941517 magnetization
Broyden mixing:
rms(total) = 0.46621E-02 rms(broyden)= 0.46412E-02
rms(prec ) = 0.52378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
3.8515 2.3833 2.3833 1.1812 1.1812 1.1369 1.1369 0.8627 0.8627 0.3131
0.7626 0.7626 0.8316 0.6502 0.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.62052984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59177211
PAW double counting = 34490.16056663 -33820.54530732
entropy T*S EENTRO = -0.04553653
eigenvalues EBANDS = -2590.51220078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09084172 eV
energy without entropy = -445.04530519 energy(sigma->0) = -445.07566288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5556165E-03 (-0.1731404E-04)
number of electron 325.9999898 magnetization
augmentation part 9.1970949 magnetization
Broyden mixing:
rms(total) = 0.63225E-02 rms(broyden)= 0.62704E-02
rms(prec ) = 0.72189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
5.0379 2.5305 2.2088 2.2088 1.1179 1.1179 0.9703 0.9703 0.8349 0.8349
0.3131 0.7368 0.7368 0.7957 0.6427 0.4692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.58789808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59573431
PAW double counting = 34489.43329500 -33819.81830673
entropy T*S EENTRO = -0.04730449
eigenvalues EBANDS = -2590.54731134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09139734 eV
energy without entropy = -445.04409284 energy(sigma->0) = -445.07562917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4257096E-03 (-0.8555238E-05)
number of electron 325.9999898 magnetization
augmentation part 9.1954379 magnetization
Broyden mixing:
rms(total) = 0.15099E-02 rms(broyden)= 0.14720E-02
rms(prec ) = 0.17023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
6.0396 2.7797 2.2503 2.2503 1.1133 1.1133 0.3131 0.9181 0.9181 0.8810
0.8810 0.8643 0.8643 0.7862 0.7862 0.6455 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.42313190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59441198
PAW double counting = 34492.95878351 -33823.34332693
entropy T*S EENTRO = -0.04631069
eigenvalues EBANDS = -2590.71264302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09182305 eV
energy without entropy = -445.04551236 energy(sigma->0) = -445.07638615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1891873E-03 (-0.2229520E-05)
number of electron 325.9999898 magnetization
augmentation part 9.1957507 magnetization
Broyden mixing:
rms(total) = 0.23887E-02 rms(broyden)= 0.23878E-02
rms(prec ) = 0.27450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
6.8636 2.9026 2.3791 2.2751 1.1475 1.1475 1.1477 1.1477 0.9546 0.9546
0.8600 0.8600 0.3131 0.7479 0.7479 0.7433 0.6503 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.32700717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59253629
PAW double counting = 34494.60612109 -33824.99077259
entropy T*S EENTRO = -0.04654931
eigenvalues EBANDS = -2590.80673455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09201223 eV
energy without entropy = -445.04546292 energy(sigma->0) = -445.07649580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1100257E-03 (-0.1329468E-05)
number of electron 325.9999898 magnetization
augmentation part 9.1948167 magnetization
Broyden mixing:
rms(total) = 0.61255E-03 rms(broyden)= 0.55877E-03
rms(prec ) = 0.64115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
7.2849 3.1442 2.5049 2.0185 1.5885 1.0710 1.0710 1.1757 1.1757 0.3131
0.9164 0.9164 0.8706 0.8706 0.7476 0.7476 0.7493 0.6474 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.24978393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59260485
PAW double counting = 34496.25360509 -33826.63873410
entropy T*S EENTRO = -0.04602019
eigenvalues EBANDS = -2590.88418798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09212226 eV
energy without entropy = -445.04610207 energy(sigma->0) = -445.07678219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6042467E-04 (-0.5595885E-06)
number of electron 325.9999898 magnetization
augmentation part 9.1944028 magnetization
Broyden mixing:
rms(total) = 0.13713E-02 rms(broyden)= 0.13643E-02
rms(prec ) = 0.15493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
7.3731 3.3324 2.5188 2.0585 2.0585 1.0973 1.0973 0.3131 1.0772 1.0772
0.9558 0.9558 0.8366 0.8366 0.7328 0.7328 0.4693 0.7668 0.6597 0.6597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.18442656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59210040
PAW double counting = 34496.31315948 -33826.69844579
entropy T*S EENTRO = -0.04584443
eigenvalues EBANDS = -2590.94911979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09218268 eV
energy without entropy = -445.04633826 energy(sigma->0) = -445.07690121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2040867E-04 (-0.2469415E-06)
number of electron 325.9999898 magnetization
augmentation part 9.1946236 magnetization
Broyden mixing:
rms(total) = 0.59416E-03 rms(broyden)= 0.59207E-03
rms(prec ) = 0.66978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
7.5628 3.3400 2.4943 2.1660 2.1660 1.1154 1.1154 1.1175 1.1175 1.0115
1.0115 0.8673 0.8673 0.9239 0.9239 0.3131 0.7489 0.7489 0.7392 0.6503
0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.14639142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59141478
PAW double counting = 34495.86914315 -33826.25429435
entropy T*S EENTRO = -0.04599911
eigenvalues EBANDS = -2590.98647014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09220309 eV
energy without entropy = -445.04620398 energy(sigma->0) = -445.07687006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1351444E-04 (-0.1175759E-06)
number of electron 325.9999898 magnetization
augmentation part 9.1947891 magnetization
Broyden mixing:
rms(total) = 0.19321E-03 rms(broyden)= 0.18767E-03
rms(prec ) = 0.21784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
7.7107 3.6364 2.5261 2.5261 2.2571 1.1006 1.1006 1.2557 1.2557 0.3131
0.8570 0.8570 1.0375 1.0375 0.9489 0.9489 1.0129 0.7460 0.7460 0.7412
0.6497 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.10764648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59057886
PAW double counting = 34494.96862730 -33825.35351744
entropy T*S EENTRO = -0.04607041
eigenvalues EBANDS = -2591.02458244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09221661 eV
energy without entropy = -445.04614619 energy(sigma->0) = -445.07685980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1410762E-04 (-0.1288994E-06)
number of electron 325.9999898 magnetization
augmentation part 9.1949831 magnetization
Broyden mixing:
rms(total) = 0.31222E-03 rms(broyden)= 0.30878E-03
rms(prec ) = 0.34750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
7.8009 3.9236 2.6636 2.6636 1.8589 1.8589 1.0769 1.0769 1.1057 1.1057
0.3131 1.0290 1.0290 0.9400 0.9400 0.8653 0.8653 0.7469 0.7469 0.4694
0.6500 0.7940 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.06284189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58987948
PAW double counting = 34494.35145523 -33824.73618321
entropy T*S EENTRO = -0.04614910
eigenvalues EBANDS = -2591.06878524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09223071 eV
energy without entropy = -445.04608162 energy(sigma->0) = -445.07684768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3226964E-05 (-0.3491481E-07)
number of electron 325.9999898 magnetization
augmentation part 9.1949831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23589.99851980
-Hartree energ DENC = -38286.05164297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58989502
PAW double counting = 34494.36578596 -33824.75049150
entropy T*S EENTRO = -0.04614812
eigenvalues EBANDS = -2591.08002633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09223394 eV
energy without entropy = -445.04608583 energy(sigma->0) = -445.07685124
--------------------------------------------------------------------------------------------------------
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 -89.7381 2 -89.7631 3 -89.7373 4 -89.7450 5 -89.8904
6 -89.8675 7 -89.6031 8 -90.0885 9 -89.6185 10 -90.0809
11 -90.7619 12 -89.7137 13 -89.7500 14 -89.7336 15 -89.8191
16 -89.8778 17 -89.9218 18 -89.7234 19 -90.0734 20 -89.7517
21 -90.0860 22 -89.7381 23 -89.7836 24 -89.7400 25 -89.7319
26 -89.9509 27 -89.8924 28 -89.5948 29 -90.0916 30 -89.6182
31 -90.0844 32 -89.7191 33 -89.7573 34 -89.7215 35 -89.7936
36 -89.8634 37 -90.0606 38 -89.7577 39 -90.0737 40 -89.7776
41 -90.0847 42 -90.6525 43 -76.3633 44 -76.6719 45 -76.8731
46 -76.8734 47 -76.6044 48 -76.3490 49 -76.8739 50 -76.8769
51 -76.4161 52 -76.6562 53 -76.8673 54 -76.8736 55 -76.6632
56 -76.6749 57 -76.8748 58 -76.8679 59 -39.8934 60 -40.1802
61 -40.2094 62 -39.7821 63 -40.1892 64 -40.2065 65 -40.1831
66 -40.2547 67 -39.8112 68 -40.1898 69 -40.2067 70 -39.8446
71 -40.2089 72 -40.1764 73 -37.9459 74 -69.1443 75 -80.8359
76 -80.3425 77 -80.6642 78 -80.6640 79 -78.0129 80 -79.6230
E-fermi : -0.7650 XC(G=0): -5.5320 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1631 2.00000
2 -24.9044 2.00000
3 -24.6580 2.00000
4 -24.3099 2.00000
5 -22.8930 2.00000
6 -22.3097 2.00000
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133 -3.3710 2.00000
134 -3.3359 2.00000
135 -3.3037 2.00000
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140 -2.4901 2.00000
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142 -2.3091 2.00000
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145 -2.2218 2.00000
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149 -2.1424 2.00000
150 -2.1275 2.00000
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160 -1.3422 2.00035
161 -1.0427 2.06437
162 -0.8528 1.66975
163 -0.7238 0.65922
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166 0.7379 -0.00000
167 0.7417 -0.00000
168 0.8004 -0.00000
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175 1.1520 -0.00000
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177 1.3252 -0.00000
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182 1.8164 -0.00000
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184 2.1786 -0.00000
185 2.2407 -0.00000
186 2.3264 -0.00000
187 2.3457 -0.00000
188 2.3791 -0.00000
189 2.4902 -0.00000
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198 2.9716 -0.00000
199 3.0906 -0.00000
200 3.2071 -0.00000
201 3.2680 -0.00000
202 3.2861 -0.00000
203 3.3021 -0.00000
204 3.3192 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1612 2.00000
2 -24.9052 2.00000
3 -24.6578 2.00000
4 -24.3090 2.00000
5 -22.8923 2.00000
6 -22.3087 2.00000
7 -21.4551 2.00000
8 -21.4522 2.00000
9 -21.4216 2.00000
10 -21.4192 2.00000
11 -21.3154 2.00000
12 -21.2810 2.00000
13 -20.7628 2.00000
14 -20.7602 2.00000
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16 -20.7236 2.00000
17 -20.7202 2.00000
18 -20.6902 2.00000
19 -20.5761 2.00000
20 -20.4842 2.00000
21 -20.4564 2.00000
22 -20.2985 2.00000
23 -15.6819 2.00000
24 -11.7302 2.00000
25 -11.7249 2.00000
26 -11.1087 2.00000
27 -11.1025 2.00000
28 -10.8887 2.00000
29 -10.8495 2.00000
30 -10.7242 2.00000
31 -10.7194 2.00000
32 -10.6618 2.00000
33 -10.5854 2.00000
34 -10.4498 2.00000
35 -10.4319 2.00000
36 -10.2638 2.00000
37 -10.2046 2.00000
38 -10.1867 2.00000
39 -10.1792 2.00000
40 -9.6945 2.00000
41 -9.6516 2.00000
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43 -9.4871 2.00000
44 -9.4702 2.00000
45 -9.3668 2.00000
46 -9.2984 2.00000
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48 -9.2872 2.00000
49 -9.2440 2.00000
50 -8.6617 2.00000
51 -8.5771 2.00000
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143 -2.8091 2.00000
144 -2.7948 2.00000
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147 -2.3324 2.00000
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150 -2.2248 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6576 2.00000
4 -24.3096 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
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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 29747.89460-35440.83062 29282.86884 133.34817 2.13490 41.82831
Hartree 34170.00180-29096.44320 33212.41090 58.11560 12.58753 34.17897
E(xc) -1327.90103 -1329.23916 -1327.10640 0.33303 -0.09960 -0.11472
Local -68181.27179 60270.39037-66713.00010 -188.28344 -21.04845 -83.19626
n-local 892.89762 904.91652 909.73783 -0.23049 -0.19524 2.62132
augment -22.62966 -20.08988 -24.86833 -0.51933 0.22483 1.33234
Kinetic 4569.91692 4546.11993 4496.29842 -4.68820 5.85417 3.00059
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5348884 -20.6193856 -19.1021880 -1.9246643 -0.5418657 -0.3494502
in kB -4.9779983 -15.7069653 -14.5512292 -1.4661269 -0.4127701 -0.2661962
external PRESSURE = -11.7453976 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.325E+02 -.118E+03 0.243E+02 0.378E+02 0.124E+03 -.248E+02 -.530E+01 -.615E+01 0.310E+00 0.237E-03 -.500E-03 -.966E-04
0.365E+02 -.823E+02 0.304E+02 -.416E+02 0.831E+02 -.348E+02 0.509E+01 -.874E+00 0.444E+01 -.561E-04 -.555E-03 -.106E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 -.395E-04 0.305E-03 -.557E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.869E+00 0.470E+01 -.483E-04 0.209E-03 0.399E-04
0.346E+02 -.840E+02 -.336E+02 -.397E+02 0.850E+02 0.381E+02 0.502E+01 -.941E+00 -.451E+01 -.463E-04 -.550E-03 -.126E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.847E+00 -.470E+01 -.396E-04 0.209E-03 -.116E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.838E+00 0.465E+01 -.333E-04 0.307E-03 0.257E-04
0.287E+01 -.577E+02 0.268E+01 -.259E+01 0.510E+02 -.344E+01 -.334E+00 0.692E+01 0.961E+00 -.203E-03 0.122E-02 0.235E-03
0.492E+02 -.540E+03 -.889E+02 -.553E+02 0.553E+03 0.929E+02 0.605E+01 -.128E+02 -.401E+01 -.185E-02 -.151E-02 0.192E-02
-.207E+03 -.797E+03 -.771E+02 0.250E+03 0.813E+03 0.688E+02 -.442E+02 -.162E+02 0.835E+01 0.340E-02 -.283E-02 0.232E-02
0.876E+02 -.797E+03 0.350E+03 -.970E+02 0.812E+03 -.394E+03 0.930E+01 -.141E+02 0.440E+02 -.263E-02 -.303E-02 -.315E-02
0.487E+02 -.798E+03 -.329E+03 -.624E+02 0.815E+03 0.371E+03 0.139E+02 -.171E+02 -.429E+02 0.135E-02 -.280E-02 0.426E-02
0.183E+03 -.751E+03 -.105E+02 -.213E+03 0.760E+03 0.218E+02 0.312E+02 -.939E+01 -.116E+02 -.356E-02 -.355E-02 -.110E-02
0.273E+02 -.846E+03 -.474E+02 -.295E+02 0.893E+03 0.537E+02 0.221E+01 -.470E+02 -.640E+01 -.570E-03 0.427E-02 0.843E-03
-.215E+03 -.799E+03 0.260E+03 0.232E+03 0.809E+03 -.268E+03 -.174E+02 -.106E+02 0.820E+01 0.317E-02 -.145E-02 -.771E-02
-----------------------------------------------------------------------------------------------
-.911E+02 0.530E+02 0.400E+02 -.853E-13 -.216E-11 0.000E+00 0.912E+02 -.529E+02 -.399E+02 -.281E-02 -.615E-01 -.232E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50679 7.79235 0.68004 0.000626 0.001682 -0.010655
6.51139 9.75714 4.81752 -0.004670 -0.001691 -0.012064
0.75883 7.78599 2.08648 0.000960 -0.004632 0.013040
0.75932 9.71204 3.44114 -0.002558 0.001432 0.006725
6.58218 13.73372 4.74344 -0.079229 -0.089216 0.003515
0.78825 13.61528 3.31651 0.053705 0.033958 0.048357
6.49308 11.62477 0.71903 0.037129 -0.026242 -0.023662
6.47885 5.81905 4.79156 0.002273 0.002178 -0.000607
0.76093 11.61391 2.08234 0.007653 0.012035 0.022696
0.72991 5.80002 3.40108 0.003396 0.003939 -0.001708
2.58741 16.73005 5.64098 0.192588 -0.330751 -0.026255
6.51084 7.80124 6.12230 -0.001934 -0.004445 -0.006298
6.50855 9.73560 10.17819 0.006234 -0.010546 -0.003165
0.76097 7.82788 7.52465 0.002375 -0.013745 0.007178
0.76770 9.81346 8.80820 -0.005352 -0.007325 0.029992
6.51848 13.60585 10.29143 0.068635 -0.010286 0.038814
0.77640 13.72674 8.92584 -0.000234 -0.190243 -0.016441
6.52086 11.75758 6.07794 0.001077 0.009633 -0.020442
6.47913 5.79986 10.21484 0.000720 0.006772 0.000874
0.76878 11.78827 7.48382 0.002086 0.165909 0.117198
0.73267 5.82802 8.83169 0.002064 0.001226 0.000172
2.67539 7.79249 0.68135 0.001515 -0.002209 -0.012604
2.68015 9.74466 4.80702 0.003114 0.050473 -0.000822
4.59162 7.79735 2.08595 0.000933 -0.005811 0.017129
4.60000 9.72384 3.44468 -0.001641 -0.037992 0.020267
2.69690 13.68565 4.70100 0.136305 0.333743 0.134648
4.65133 13.68748 3.37121 -0.044092 -0.002253 -0.002413
2.70552 11.62149 0.73897 -0.021923 -0.007335 -0.025648
2.64557 5.81131 4.78970 0.000464 0.012009 0.002106
4.60977 11.66281 2.14620 0.017128 -0.053383 -0.067029
4.56270 5.80935 3.40282 0.000159 0.010203 -0.006670
2.67256 7.79353 6.12104 0.005264 0.007725 -0.014385
2.68723 9.73780 10.18422 -0.007954 0.004087 0.001673
4.59128 7.81118 7.51432 0.001115 0.000997 0.021432
4.59727 9.78897 8.80083 0.003713 -0.005482 0.003588
2.69792 13.60005 10.31318 -0.097822 -0.033421 0.040991
4.59792 13.68190 8.91805 -0.039590 -0.010857 -0.071893
2.69019 11.73467 6.08914 -0.022286 0.173705 -0.046882
2.64833 5.79995 10.21624 0.000120 0.005750 0.001348
4.60659 11.77108 7.49073 0.002882 -0.026983 0.047848
4.56317 5.81874 8.83005 0.001450 0.000372 -0.007244
4.60985 16.71962 8.07355 -0.227919 0.119180 -0.113618
2.68751 15.05681 5.63233 0.210186 0.310108 -0.243840
0.86198 14.93200 2.27488 0.021246 -0.004672 0.012247
2.56290 4.50818 5.85852 0.005147 0.000726 0.005523
0.64486 4.48989 2.34061 0.004115 -0.005142 -0.004794
2.78365 14.92309 0.50334 0.056422 -0.002948 -0.006256
0.90326 15.25382 8.40652 0.269563 0.147161 0.131003
2.56225 4.49470 0.44497 0.003551 -0.004692 0.002785
0.64788 4.54504 7.73910 0.003303 -0.004848 -0.005496
6.61785 15.00775 5.79275 -0.086404 -0.160535 0.023028
4.71238 14.96915 2.28580 0.036537 -0.015696 0.049047
6.39274 4.51835 5.86294 0.004780 -0.007588 0.004744
4.47960 4.50110 2.33989 0.004352 -0.003457 -0.003873
6.60672 14.93926 0.47308 -0.020072 -0.010270 -0.005239
4.55394 15.08340 8.05095 0.169609 0.109782 0.144733
6.39439 4.49471 0.44358 0.004500 -0.003229 0.002544
4.47782 4.53111 7.74301 0.004857 -0.008702 -0.003800
0.09909 15.04130 1.62466 -0.043305 -0.004964 -0.029459
7.15290 4.43633 6.51559 -0.000736 0.000418 -0.001749
1.40366 4.40115 1.68885 -0.001391 -0.000187 0.000851
2.01582 15.03900 1.15181 -0.001312 0.001957 -0.004313
0.60624 15.85147 7.69581 -0.081172 -0.097427 -0.129435
7.15292 4.40520 1.09576 -0.001299 -0.002103 -0.002036
1.41046 4.45136 7.09073 -0.002135 -0.000966 0.000898
7.27257 15.73204 5.73196 0.032690 0.183419 -0.128517
3.94370 15.06183 1.63463 -0.035137 -0.011453 0.037749
3.32182 4.42382 6.51184 0.001463 0.002543 -0.002650
5.23804 4.41073 1.68779 -0.001404 0.001312 0.001586
5.85015 15.04233 1.13562 -0.035382 0.039503 0.021980
3.32126 4.40739 1.09671 -0.002370 -0.000467 -0.000539
5.23914 4.44407 7.09215 -0.000945 -0.002869 0.001325
3.37972 18.99301 7.03914 -0.056041 0.228198 0.199727
3.45776 17.37699 6.98131 -0.050023 0.089703 0.007959
6.11131 17.20262 7.80315 -0.369224 -0.106794 0.070838
2.24002 17.17846 4.13826 -0.109799 0.064543 0.190009
4.17417 17.24159 9.52156 0.197618 -0.148474 -0.087342
1.01225 16.87279 6.25046 0.445594 0.066693 -0.272959
3.33295 19.95859 7.16926 -0.010266 0.119271 -0.043079
4.39180 17.56336 5.25616 -0.565594 -0.840015 -0.022285
-----------------------------------------------------------------------------------
total drift: 0.043381 0.020797 0.078299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0922339413 eV
energy without entropy= -445.0460858252 energy(sigma->0) = -445.07685124
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.923 0.166 1.793
6 0.709 0.929 0.153 1.791
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.601 0.877 0.434 1.912
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.713 0.924 0.152 1.789
17 0.704 0.914 0.183 1.801
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.913 0.055 1.694
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.704 0.910 0.164 1.778
27 0.711 0.918 0.151 1.780
28 0.726 0.939 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.727 0.936 0.059 1.721
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.713
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.923 0.153 1.788
37 0.706 0.914 0.166 1.786
38 0.725 0.918 0.056 1.699
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 0.624 0.945 0.479 2.047
43 1.238 2.952 0.005 4.195
44 1.247 2.937 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.234 2.974 0.008 4.217
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.946 0.010 4.200
52 1.247 2.936 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 2.935 0.009 4.191
56 1.238 2.967 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 0.136 0.006 0.000 0.142
63 0.143 0.006 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 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 0.137 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 0.134 0.007 0.000 0.141
74 1.023 2.037 0.007 3.066
75 1.475 3.746 0.006 5.226
76 1.475 3.747 0.006 5.228
77 1.475 3.744 0.006 5.225
78 1.471 3.746 0.004 5.221
79 1.471 3.746 0.007 5.224
80 1.493 3.625 0.002 5.120
--------------------------------------------------
tot 61.81 110.27 4.97 177.05
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 809.863
User time (sec): 808.119
System time (sec): 1.744
Elapsed time (sec): 810.029
Maximum memory used (kb): 1595268.
Average memory used (kb): N/A
Minor page faults: 175503
Major page faults: 0
Voluntary context switches: 10373