iterations/neb0_image04_iter24_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 13:30:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.64 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.660 0.527- 76 1.58 78 1.65 43 1.66 74 1.67
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.38
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.848 0.537 0.950- 55 1.68 7 2.36 37 2.36 17 2.37
17 0.098 0.543 0.823- 48 1.63 16 2.37 36 2.38 20 2.44
18 0.850 0.464 0.562- 2 2.37 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 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.44
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.38
22 0.348 0.307 0.063- 33 2.36 24 2.38 39 2.38 3 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.35 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.35 2 2.36 23 2.36
26 0.354 0.541 0.435- 43 1.64 27 2.37 6 2.37 38 2.40
27 0.606 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.38
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.601 0.661 0.740- 77 1.61 75 1.61 56 1.66 74 1.68
43 0.360 0.595 0.518- 26 1.64 11 1.66
44 0.112 0.589 0.212- 59 1.01 6 1.68
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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.129 0.599 0.754- 63 0.96 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.852 0.594 0.526- 66 0.98 5 1.64
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.66
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 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.037 0.623 0.731- 48 0.96
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.522- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.439 0.745 0.652- 79 0.89
74 0.462 0.686 0.636- 11 1.67 42 1.68
75 0.805 0.675 0.721- 42 1.61
76 0.363 0.678 0.388- 11 1.58
77 0.555 0.680 0.877- 42 1.61
78 0.124 0.669 0.557- 11 1.65
79 0.423 0.779 0.671- 73 0.89
80 0.591 0.748 0.508-
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)
0.848361400 0.307127830 0.062875080
0.848750460 0.385124140 0.444675310
0.098288050 0.306993800 0.193047490
0.098433690 0.383159180 0.317780460
0.856095200 0.541605280 0.436855540
0.103339930 0.537347770 0.307019180
0.848260650 0.458316200 0.065715700
0.844901340 0.229325280 0.442164480
0.099228140 0.458319810 0.192709830
0.094803320 0.228578040 0.313944070
0.333163170 0.659694580 0.526787680
0.848722030 0.307674540 0.564449350
0.849104240 0.383712300 0.939110730
0.098600010 0.308132650 0.694003620
0.099457210 0.386188230 0.812430570
0.847715170 0.536986490 0.949862790
0.098459980 0.542798530 0.822655320
0.850040030 0.463984510 0.561733510
0.844989520 0.228522240 0.942681340
0.098972690 0.464472420 0.692239640
0.095015370 0.229437630 0.814821530
0.348324930 0.307097700 0.062940170
0.349052780 0.384812970 0.444101910
0.598363350 0.307157720 0.193009930
0.599271490 0.383262930 0.317825850
0.354088490 0.540672360 0.434838140
0.606241120 0.538346110 0.308309180
0.350910300 0.458328870 0.066749860
0.344921740 0.229080400 0.442026290
0.600544780 0.458906120 0.194911650
0.594931210 0.228698600 0.313900720
0.348338190 0.307433150 0.564343330
0.349560200 0.383763240 0.939593160
0.598510060 0.307866830 0.693542360
0.599264070 0.385821930 0.812157050
0.349160710 0.536692220 0.950979230
0.597095530 0.540338520 0.822900010
0.349902880 0.463439620 0.562796790
0.344917240 0.228502970 0.942785850
0.600249000 0.464289470 0.692436240
0.594913830 0.229273920 0.814831580
0.601364300 0.660776260 0.739956340
0.360383000 0.594721600 0.517652880
0.111825780 0.589472270 0.211509550
0.333872140 0.177857340 0.541192890
0.083585840 0.176943640 0.215901350
0.362186400 0.588680080 0.046373590
0.128618300 0.599371080 0.754352380
0.333688770 0.176986750 0.041151910
0.083888300 0.178642260 0.714459730
0.852271280 0.594224850 0.525795350
0.613808780 0.589805020 0.211306000
0.833740790 0.178157510 0.541491480
0.583900880 0.177080540 0.215815380
0.862146720 0.589327210 0.044324400
0.593338060 0.595331680 0.743108600
0.833842830 0.177027640 0.041099360
0.583747230 0.178408790 0.714659390
0.012282810 0.593573590 0.151278980
0.933039580 0.174751490 0.601593950
0.182692880 0.173334930 0.155868290
0.262242000 0.593596930 0.106008970
0.036535930 0.622917750 0.730733320
0.932867150 0.173438430 0.101233850
0.183385390 0.175025870 0.654603440
0.943990250 0.621308500 0.522031010
0.513588630 0.593854850 0.151313990
0.433053460 0.174421250 0.601347240
0.682910980 0.173464230 0.155691850
0.762733350 0.593766880 0.104595660
0.432790850 0.173410400 0.101206600
0.683178710 0.174928550 0.654687480
0.438712230 0.744610150 0.652304630
0.461731920 0.685762460 0.635621880
0.804943680 0.674985740 0.720894780
0.363287080 0.677535250 0.388424780
0.554557740 0.680408700 0.876889130
0.123881140 0.668659050 0.556597500
0.423191370 0.778507940 0.670614590
0.590972650 0.748069730 0.508016290
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)
0.84836140 0.30712783 0.06287508
0.84875046 0.38512414 0.44467531
0.09828805 0.30699380 0.19304749
0.09843369 0.38315918 0.31778046
0.85609520 0.54160528 0.43685554
0.10333993 0.53734777 0.30701918
0.84826065 0.45831620 0.06571570
0.84490134 0.22932528 0.44216448
0.09922814 0.45831981 0.19270983
0.09480332 0.22857804 0.31394407
0.33316317 0.65969458 0.52678768
0.84872203 0.30767454 0.56444935
0.84910424 0.38371230 0.93911073
0.09860001 0.30813265 0.69400362
0.09945721 0.38618823 0.81243057
0.84771517 0.53698649 0.94986279
0.09845998 0.54279853 0.82265532
0.85004003 0.46398451 0.56173351
0.84498952 0.22852224 0.94268134
0.09897269 0.46447242 0.69223964
0.09501537 0.22943763 0.81482153
0.34832493 0.30709770 0.06294017
0.34905278 0.38481297 0.44410191
0.59836335 0.30715772 0.19300993
0.59927149 0.38326293 0.31782585
0.35408849 0.54067236 0.43483814
0.60624112 0.53834611 0.30830918
0.35091030 0.45832887 0.06674986
0.34492174 0.22908040 0.44202629
0.60054478 0.45890612 0.19491165
0.59493121 0.22869860 0.31390072
0.34833819 0.30743315 0.56434333
0.34956020 0.38376324 0.93959316
0.59851006 0.30786683 0.69354236
0.59926407 0.38582193 0.81215705
0.34916071 0.53669222 0.95097923
0.59709553 0.54033852 0.82290001
0.34990288 0.46343962 0.56279679
0.34491724 0.22850297 0.94278585
0.60024900 0.46428947 0.69243624
0.59491383 0.22927392 0.81483158
0.60136430 0.66077626 0.73995634
0.36038300 0.59472160 0.51765288
0.11182578 0.58947227 0.21150955
0.33387214 0.17785734 0.54119289
0.08358584 0.17694364 0.21590135
0.36218640 0.58868008 0.04637359
0.12861830 0.59937108 0.75435238
0.33368877 0.17698675 0.04115191
0.08388830 0.17864226 0.71445973
0.85227128 0.59422485 0.52579535
0.61380878 0.58980502 0.21130600
0.83374079 0.17815751 0.54149148
0.58390088 0.17708054 0.21581538
0.86214672 0.58932721 0.04432440
0.59333806 0.59533168 0.74310860
0.83384283 0.17702764 0.04109936
0.58374723 0.17840879 0.71465939
0.01228281 0.59357359 0.15127898
0.93303958 0.17475149 0.60159395
0.18269288 0.17333493 0.15586829
0.26224200 0.59359693 0.10600897
0.03653593 0.62291775 0.73073332
0.93286715 0.17343843 0.10123385
0.18338539 0.17502587 0.65460344
0.94399025 0.62130850 0.52203101
0.51358863 0.59385485 0.15131399
0.43305346 0.17442125 0.60134724
0.68291098 0.17346423 0.15569185
0.76273335 0.59376688 0.10459566
0.43279085 0.17341040 0.10120660
0.68317871 0.17492855 0.65468748
0.43871223 0.74461015 0.65230463
0.46173192 0.68576246 0.63562188
0.80494368 0.67498574 0.72089478
0.36328708 0.67753525 0.38842478
0.55455774 0.68040870 0.87688913
0.12388114 0.66865905 0.55659750
0.42319137 0.77850794 0.67061459
0.59097265 0.74806973 0.50801629
position of ions in cartesian coordinates (Angst):
6.50107824 7.77838085 0.68139359
6.50405965 9.75373099 4.81906195
0.75319116 7.77498638 2.09210584
0.75430721 9.70396602 3.44386947
6.56034313 13.71680364 4.73431707
0.79190422 13.60897709 3.32724668
6.50030619 11.60740774 0.71217813
6.47456346 5.80793791 4.79185143
0.76039516 11.60749917 2.08844653
0.72648732 5.78901316 3.40229351
2.55306269 16.70755687 5.70893505
6.50384179 7.79222693 6.11708436
6.50677070 9.71797445 10.17738715
0.75558174 7.80382912 7.52109767
0.76215055 9.78068035 8.80452132
6.49612612 13.59982724 10.29391002
0.75450867 13.74702413 8.91532959
6.51394175 11.75096450 6.08765210
6.47523919 5.78759995 10.21608278
0.75843762 11.76332140 7.50198096
0.72811228 5.81078330 8.83043277
2.66924877 7.77761777 0.68209899
2.67482636 9.74585024 4.81284787
4.58531819 7.77913785 2.09169879
4.59227736 9.70659362 3.44436137
2.71341551 13.69317632 4.71245398
4.64568633 13.63426125 3.34122674
2.68906072 11.60772863 0.72338559
2.64316979 5.80173603 4.79035383
4.60203470 11.62234818 2.11230823
4.55901736 5.79206648 3.40182372
2.66935038 7.78611344 6.11593540
2.67871477 9.71926457 10.18261537
4.58644244 7.79709691 7.51609888
4.59222049 9.77140336 8.80155711
2.67565344 13.59237450 10.30600917
4.57560276 13.68472143 8.91798136
2.68134076 11.73716450 6.09917514
2.64313530 5.78711192 10.21721538
4.59976811 11.75868798 7.50411157
4.55888417 5.80663715 8.83054169
4.60831477 16.73495172 8.01909925
2.76165097 15.06203819 5.60993885
0.85693213 14.92909260 2.29218399
2.55849560 4.50445056 5.86504806
0.64052665 4.48131002 2.33977906
2.77547060 14.90902944 0.50256265
0.98561489 15.17979185 8.17511287
2.55709041 4.48240183 0.44597395
0.64284443 4.52432961 7.74278585
6.53104005 15.04945740 5.69818091
4.70367806 14.93751990 2.28997806
6.38903905 4.51205273 5.86828396
4.47449083 4.48477717 2.33884739
6.60671653 14.92541879 0.48035505
4.54680889 15.07748919 8.05326111
6.38982099 4.48343742 0.44540445
4.47331340 4.51841670 7.74494962
0.09412440 15.03296346 1.63944964
7.14997561 4.42579119 6.51963005
1.39999381 4.38991510 1.68918518
2.00958667 15.03355457 1.14884677
0.27997849 15.77613952 7.91914698
7.14865426 4.39253637 1.09709755
1.40530058 4.43274019 7.09410768
7.23389168 15.73538333 5.65738578
3.93568103 15.04008670 1.63982905
3.31853197 4.41742746 6.51695639
5.23321513 4.39318978 1.68727306
5.84490193 15.03785876 1.13353036
3.31651956 4.39182647 1.09680224
5.23526677 4.43027544 7.09501844
3.36189569 18.85814558 7.06919487
3.53829788 17.36775721 6.88839958
6.16836391 17.09482385 7.81252416
2.78390522 17.15939325 4.20946033
4.24963142 17.23216682 9.50307549
0.94931356 16.93459283 6.03199182
3.24295779 19.71664779 7.26762467
4.52868251 18.94576360 5.50550462
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2360
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092704E+04 (-0.1161443E+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 = 22750.40410440
-Hartree energ DENC = -36924.57521073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84628466
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00262892
eigenvalues EBANDS = -543.06106958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.70409055 eV
energy without entropy = 2092.70146163 energy(sigma->0) = 2092.70321424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2231854E+04 (-0.2139161E+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 = 22750.40410440
-Hartree energ DENC = -36924.57521073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84628466
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00906252
eigenvalues EBANDS = -2774.90308345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.14961476 eV
energy without entropy = -139.14055223 energy(sigma->0) = -139.14659392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3264501E+03 (-0.3230185E+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 = 22750.40410440
-Hartree energ DENC = -36924.57521073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84628466
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02853100
eigenvalues EBANDS = -3101.33375996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.59975975 eV
energy without entropy = -465.57122875 energy(sigma->0) = -465.59024942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1260739E+02 (-0.1255557E+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 = 22750.40410440
-Hartree energ DENC = -36924.57521073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84628466
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03090023
eigenvalues EBANDS = -3113.93878051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.20714953 eV
energy without entropy = -478.17624929 energy(sigma->0) = -478.19684945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4601010E+00 (-0.4598890E+00)
number of electron 325.9999907 magnetization
augmentation part 12.2850565 magnetization
Broyden mixing:
rms(total) = 0.43039E+01 rms(broyden)= 0.43006E+01
rms(prec ) = 0.44999E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -36924.57521073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84628466
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03094304
eigenvalues EBANDS = -3114.39883874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.66725057 eV
energy without entropy = -478.63630753 energy(sigma->0) = -478.65693622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3157753E+02 (-0.1467943E+02)
number of electron 325.9999957 magnetization
augmentation part 8.4560281 magnetization
Broyden mixing:
rms(total) = 0.38424E+01 rms(broyden)= 0.38397E+01
rms(prec ) = 0.41317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5843
0.5843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37323.59860335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59605983
PAW double counting = 19930.11789071 -19261.40816632
entropy T*S EENTRO = 0.00420325
eigenvalues EBANDS = -2704.08708154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.08971882 eV
energy without entropy = -447.09392207 energy(sigma->0) = -447.09111990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6979736E+01 (-0.2631399E+02)
number of electron 325.9999917 magnetization
augmentation part 9.4613158 magnetization
Broyden mixing:
rms(total) = 0.20944E+01 rms(broyden)= 0.20911E+01
rms(prec ) = 0.22094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7757
1.1534 0.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37356.30158422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47750459
PAW double counting = 23956.87322614 -23286.88760041
entropy T*S EENTRO = -0.03121353
eigenvalues EBANDS = -2679.48576611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.06945494 eV
energy without entropy = -454.03824141 energy(sigma->0) = -454.05905043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6011239E+01 (-0.8669074E+00)
number of electron 325.9999919 magnetization
augmentation part 9.5238908 magnetization
Broyden mixing:
rms(total) = 0.12686E+01 rms(broyden)= 0.12683E+01
rms(prec ) = 0.13758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
0.4495 0.9602 2.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37400.39319711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.79000828
PAW double counting = 29165.15115978 -28495.77768070
entropy T*S EENTRO = -0.00091507
eigenvalues EBANDS = -2633.11356936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.05821558 eV
energy without entropy = -448.05730051 energy(sigma->0) = -448.05791056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2662148E+01 (-0.1857996E+01)
number of electron 325.9999932 magnetization
augmentation part 8.9970212 magnetization
Broyden mixing:
rms(total) = 0.92930E+00 rms(broyden)= 0.92436E+00
rms(prec ) = 0.99763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
2.0327 0.9902 0.4291 0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37429.96405802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84781160
PAW double counting = 34970.91522671 -34302.57097137
entropy T*S EENTRO = 0.01547836
eigenvalues EBANDS = -2605.92553362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39606775 eV
energy without entropy = -445.41154611 energy(sigma->0) = -445.40122720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7977438E+00 (-0.3818405E+00)
number of electron 325.9999934 magnetization
augmentation part 8.9210093 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10385E+01
rms(prec ) = 0.11011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
1.9847 0.9834 0.4389 0.3638 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37431.25107975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93434447
PAW double counting = 35107.32606171 -34438.82507133
entropy T*S EENTRO = 0.04811750
eigenvalues EBANDS = -2604.11667516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.59832394 eV
energy without entropy = -444.64644145 energy(sigma->0) = -444.61436311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5460101E+00 (-0.7415252E-01)
number of electron 325.9999930 magnetization
augmentation part 9.1070142 magnetization
Broyden mixing:
rms(total) = 0.58493E+00 rms(broyden)= 0.58354E+00
rms(prec ) = 0.62980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
1.7468 0.9117 0.9117 0.8691 0.4881 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37430.46526774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66911720
PAW double counting = 34782.88451529 -34114.16480233
entropy T*S EENTRO = -0.00683183
eigenvalues EBANDS = -2604.25502303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05231385 eV
energy without entropy = -444.04548202 energy(sigma->0) = -444.05003657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2622496E+00 (-0.7306296E+00)
number of electron 325.9999918 magnetization
augmentation part 9.4980364 magnetization
Broyden mixing:
rms(total) = 0.68765E+00 rms(broyden)= 0.68276E+00
rms(prec ) = 0.79467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9118
2.1813 1.0022 1.0022 0.7203 0.7203 0.4551 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37430.20656407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44046808
PAW double counting = 34082.19751010 -33413.02502056
entropy T*S EENTRO = 0.02014666
eigenvalues EBANDS = -2605.02708225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31456344 eV
energy without entropy = -444.33471009 energy(sigma->0) = -444.32127899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2175591E-01 (-0.4363888E+00)
number of electron 325.9999934 magnetization
augmentation part 8.8611493 magnetization
Broyden mixing:
rms(total) = 0.10230E+01 rms(broyden)= 0.10172E+01
rms(prec ) = 0.10924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7979
2.1671 0.9978 0.9978 0.7198 0.7198 0.4565 0.3008 0.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37429.48915298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65533712
PAW double counting = 34984.29117653 -34315.21448563
entropy T*S EENTRO = -0.06676456
eigenvalues EBANDS = -2606.75489660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29280752 eV
energy without entropy = -444.22604296 energy(sigma->0) = -444.27055267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3087422E+00 (-0.3309166E-01)
number of electron 325.9999935 magnetization
augmentation part 8.8674437 magnetization
Broyden mixing:
rms(total) = 0.83638E+00 rms(broyden)= 0.83585E+00
rms(prec ) = 0.90874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7756
1.7658 1.5322 0.7642 0.7180 0.7180 0.5018 0.3437 0.3437 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37429.84806033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63810249
PAW double counting = 34965.55156884 -34296.45515109
entropy T*S EENTRO = -0.09576945
eigenvalues EBANDS = -2606.06073438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98406532 eV
energy without entropy = -443.88829587 energy(sigma->0) = -443.95214217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3564655E+00 (-0.2721221E+00)
number of electron 325.9999926 magnetization
augmentation part 9.2691067 magnetization
Broyden mixing:
rms(total) = 0.42156E+00 rms(broyden)= 0.41811E+00
rms(prec ) = 0.45059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
1.9614 1.9614 1.0461 0.7235 0.7235 0.5327 0.5327 0.3848 0.3187 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37426.28332795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13528755
PAW double counting = 34334.74625504 -33665.31805749
entropy T*S EENTRO = -0.08272000
eigenvalues EBANDS = -2609.11101554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.62759979 eV
energy without entropy = -443.54487978 energy(sigma->0) = -443.60002645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3447731E-02 (-0.2616610E-01)
number of electron 325.9999927 magnetization
augmentation part 9.2027239 magnetization
Broyden mixing:
rms(total) = 0.29803E+00 rms(broyden)= 0.29775E+00
rms(prec ) = 0.30839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
2.3631 1.4533 1.4533 0.7761 0.7761 0.5976 0.5976 0.4532 0.3129 0.3129
0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37425.40032664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27492901
PAW double counting = 34368.98357433 -33699.47516532
entropy T*S EENTRO = -0.09229518
eigenvalues EBANDS = -2610.20084686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.62415206 eV
energy without entropy = -443.53185687 energy(sigma->0) = -443.59338700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2906103E-01 (-0.1231905E-01)
number of electron 325.9999926 magnetization
augmentation part 9.2912209 magnetization
Broyden mixing:
rms(total) = 0.29358E+00 rms(broyden)= 0.29304E+00
rms(prec ) = 0.31789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8939
2.4481 1.6778 1.6778 0.7927 0.7927 0.7529 0.5589 0.5589 0.5616 0.3139
0.3139 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.22604089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41307481
PAW double counting = 34465.47483361 -33795.99633763
entropy T*S EENTRO = -0.08578053
eigenvalues EBANDS = -2608.51894107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65321309 eV
energy without entropy = -443.56743256 energy(sigma->0) = -443.62461958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.8501074E-02 (-0.3278649E-01)
number of electron 325.9999929 magnetization
augmentation part 9.2327316 magnetization
Broyden mixing:
rms(total) = 0.15588E+00 rms(broyden)= 0.14884E+00
rms(prec ) = 0.15929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8779
2.5825 1.6738 1.6738 0.8439 0.8439 0.8265 0.5816 0.5816 0.5227 0.3538
0.3538 0.2874 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.76497416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48591507
PAW double counting = 34604.06481809 -33934.62318866
entropy T*S EENTRO = -0.04274873
eigenvalues EBANDS = -2608.06751438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66171416 eV
energy without entropy = -443.61896544 energy(sigma->0) = -443.64746459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2852030E-01 (-0.2633877E-02)
number of electron 325.9999929 magnetization
augmentation part 9.1999431 magnetization
Broyden mixing:
rms(total) = 0.10729E+00 rms(broyden)= 0.10715E+00
rms(prec ) = 0.11880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
2.6332 1.7562 1.7562 0.9586 0.9586 0.8178 0.8178 0.5498 0.5498 0.4582
0.4582 0.3197 0.3197 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37428.48310109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56760343
PAW double counting = 34690.01758700 -34020.60685836
entropy T*S EENTRO = -0.05323012
eigenvalues EBANDS = -2607.41821392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69023446 eV
energy without entropy = -443.63700434 energy(sigma->0) = -443.67249109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2930027E-02 (-0.1722680E-02)
number of electron 325.9999930 magnetization
augmentation part 9.1687858 magnetization
Broyden mixing:
rms(total) = 0.98012E-01 rms(broyden)= 0.97230E-01
rms(prec ) = 0.11061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9428
2.6397 1.9694 1.9694 1.0935 1.0935 0.5713 0.5713 0.8692 0.7843 0.6503
0.5071 0.5071 0.3157 0.3157 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37429.03922763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64760319
PAW double counting = 34760.76578889 -34091.37455562
entropy T*S EENTRO = -0.06872558
eigenvalues EBANDS = -2606.90416629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.68730443 eV
energy without entropy = -443.61857886 energy(sigma->0) = -443.66439591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3598612E-02 (-0.7858653E-02)
number of electron 325.9999928 magnetization
augmentation part 9.2449035 magnetization
Broyden mixing:
rms(total) = 0.80204E-01 rms(broyden)= 0.79595E-01
rms(prec ) = 0.90228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
2.5784 2.0310 1.5046 1.5046 1.0621 1.0621 0.7651 0.7651 0.5713 0.5713
0.5532 0.4775 0.4775 0.3149 0.3149 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37429.14839393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62674220
PAW double counting = 34740.85940760 -34071.45069909
entropy T*S EENTRO = -0.07161518
eigenvalues EBANDS = -2606.79232325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69090304 eV
energy without entropy = -443.61928787 energy(sigma->0) = -443.66703132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7135497E-03 (-0.6449290E-03)
number of electron 325.9999929 magnetization
augmentation part 9.2234987 magnetization
Broyden mixing:
rms(total) = 0.35138E-01 rms(broyden)= 0.35076E-01
rms(prec ) = 0.38863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
2.7036 2.2378 1.5814 1.5814 1.0547 1.0547 0.7776 0.7776 0.8011 0.5721
0.5721 0.4976 0.4976 0.4659 0.3152 0.3152 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37428.60486345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62360366
PAW double counting = 34724.58353486 -34055.16740096
entropy T*S EENTRO = -0.07036433
eigenvalues EBANDS = -2607.34067788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69018950 eV
energy without entropy = -443.61982516 energy(sigma->0) = -443.66673472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2444875E-02 (-0.6135373E-03)
number of electron 325.9999929 magnetization
augmentation part 9.1975193 magnetization
Broyden mixing:
rms(total) = 0.31771E-01 rms(broyden)= 0.31528E-01
rms(prec ) = 0.36250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9934
3.0461 2.4471 1.5904 1.4054 1.4054 0.9190 0.9190 1.0127 0.7704 0.7704
0.5720 0.5720 0.5370 0.4999 0.4999 0.3152 0.3152 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37428.36185003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65523592
PAW double counting = 34749.69454087 -34080.29088125
entropy T*S EENTRO = -0.07005790
eigenvalues EBANDS = -2607.60560058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69263437 eV
energy without entropy = -443.62257647 energy(sigma->0) = -443.66928174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1629469E-02 (-0.2909639E-03)
number of electron 325.9999929 magnetization
augmentation part 9.2111080 magnetization
Broyden mixing:
rms(total) = 0.70607E-02 rms(broyden)= 0.69262E-02
rms(prec ) = 0.79894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
3.8100 2.5021 2.0074 1.4675 1.4675 0.9794 0.9794 0.8982 0.8982 0.7936
0.7936 0.5726 0.5726 0.5256 0.4981 0.4981 0.3152 0.3152 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37428.28283996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65920403
PAW double counting = 34744.37712053 -34074.97578833
entropy T*S EENTRO = -0.07210596
eigenvalues EBANDS = -2607.68583276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69426384 eV
energy without entropy = -443.62215788 energy(sigma->0) = -443.67022852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2318444E-02 (-0.9423088E-04)
number of electron 325.9999929 magnetization
augmentation part 9.2114747 magnetization
Broyden mixing:
rms(total) = 0.14507E-01 rms(broyden)= 0.14310E-01
rms(prec ) = 0.15575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
4.6133 2.5343 2.2046 1.5407 1.5407 0.9220 0.9220 0.9878 0.9878 0.8741
0.8741 0.5724 0.5724 0.6856 0.5311 0.5014 0.5014 0.3152 0.3152 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.86975762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65958844
PAW double counting = 34735.56935517 -34066.16959529
entropy T*S EENTRO = -0.07506981
eigenvalues EBANDS = -2608.09708177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69658228 eV
energy without entropy = -443.62151248 energy(sigma->0) = -443.67155901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5318651E-03 (-0.3757659E-04)
number of electron 325.9999929 magnetization
augmentation part 9.2080949 magnetization
Broyden mixing:
rms(total) = 0.10229E-01 rms(broyden)= 0.10198E-01
rms(prec ) = 0.10988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
4.8481 2.5342 2.2138 1.6899 1.6899 0.9457 0.9457 1.0093 1.0093 0.8713
0.8713 0.5723 0.5723 0.6723 0.6723 0.5240 0.5011 0.5011 0.3152 0.3152
0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.77525302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66165468
PAW double counting = 34742.59897973 -34073.20302430
entropy T*S EENTRO = -0.07375218
eigenvalues EBANDS = -2608.19169766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69711415 eV
energy without entropy = -443.62336197 energy(sigma->0) = -443.67253009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2353867E-03 (-0.1144042E-04)
number of electron 325.9999929 magnetization
augmentation part 9.2101958 magnetization
Broyden mixing:
rms(total) = 0.64345E-02 rms(broyden)= 0.62884E-02
rms(prec ) = 0.65007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
5.6716 2.7546 2.1408 1.7755 1.5895 1.5895 0.9794 0.9794 0.8524 0.8524
0.8360 0.8360 0.8082 0.8082 0.5724 0.5724 0.5272 0.5006 0.5006 0.3152
0.3152 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.75612072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66053659
PAW double counting = 34744.82265333 -34075.42746217
entropy T*S EENTRO = -0.07235246
eigenvalues EBANDS = -2608.21058271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69734954 eV
energy without entropy = -443.62499708 energy(sigma->0) = -443.67323205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2900465E-03 (-0.7366717E-05)
number of electron 325.9999929 magnetization
augmentation part 9.2117418 magnetization
Broyden mixing:
rms(total) = 0.32164E-02 rms(broyden)= 0.31933E-02
rms(prec ) = 0.36211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
5.7718 2.8901 2.2146 2.2146 1.5861 1.5861 0.9944 0.9944 0.9437 0.9437
1.0585 0.5724 0.5724 0.7949 0.7949 0.8031 0.8031 0.5273 0.5006 0.5006
0.3152 0.3152 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.59218814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65453732
PAW double counting = 34739.34265963 -34069.94574920
entropy T*S EENTRO = -0.07307969
eigenvalues EBANDS = -2608.36979810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69763958 eV
energy without entropy = -443.62455989 energy(sigma->0) = -443.67327968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1373222E-03 (-0.2972776E-05)
number of electron 325.9999929 magnetization
augmentation part 9.2112560 magnetization
Broyden mixing:
rms(total) = 0.32302E-02 rms(broyden)= 0.32133E-02
rms(prec ) = 0.33275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
6.6856 3.0525 2.4335 1.6514 1.6514 1.7366 1.7366 0.9545 0.9545 0.9068
0.9068 0.9256 0.8494 0.8494 0.5724 0.5724 0.7995 0.7995 0.5272 0.5006
0.5006 0.3152 0.3152 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.51561334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65229746
PAW double counting = 34739.21246960 -34069.81529174
entropy T*S EENTRO = -0.07250855
eigenvalues EBANDS = -2608.44510893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69777690 eV
energy without entropy = -443.62526835 energy(sigma->0) = -443.67360739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.7117373E-04 (-0.2384499E-05)
number of electron 325.9999929 magnetization
augmentation part 9.2101004 magnetization
Broyden mixing:
rms(total) = 0.31633E-02 rms(broyden)= 0.31568E-02
rms(prec ) = 0.34590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
6.7239 3.1905 2.4851 1.9794 1.9794 1.5898 1.5898 0.9916 0.9916 0.9287
0.9287 0.8416 0.8416 0.5724 0.5724 0.8151 0.8151 0.7894 0.7894 0.2841
0.3152 0.3152 0.5006 0.5006 0.5273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.45404922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65180803
PAW double counting = 34739.25147129 -34069.85403066
entropy T*S EENTRO = -0.07255005
eigenvalues EBANDS = -2608.50647606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69784808 eV
energy without entropy = -443.62529803 energy(sigma->0) = -443.67366473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2956593E-04 (-0.2013072E-05)
number of electron 325.9999929 magnetization
augmentation part 9.2113897 magnetization
Broyden mixing:
rms(total) = 0.94048E-03 rms(broyden)= 0.90190E-03
rms(prec ) = 0.10089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
7.0538 3.3215 2.5554 2.2046 2.2046 1.6376 1.6376 1.0768 1.0768 0.9610
0.9610 0.9115 0.9115 0.5724 0.5724 0.8937 0.8220 0.8220 0.7667 0.7667
0.2841 0.3152 0.3152 0.5006 0.5006 0.5272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.45481524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65141213
PAW double counting = 34739.24021070 -34069.84239622
entropy T*S EENTRO = -0.07282305
eigenvalues EBANDS = -2608.50544456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69787764 eV
energy without entropy = -443.62505459 energy(sigma->0) = -443.67360329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2589784E-04 (-0.1100519E-05)
number of electron 325.9999929 magnetization
augmentation part 9.2122001 magnetization
Broyden mixing:
rms(total) = 0.26545E-02 rms(broyden)= 0.26492E-02
rms(prec ) = 0.30106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
7.1408 3.4407 2.5481 2.5098 2.5098 1.6409 1.6409 1.0020 1.0020 0.9922
0.9922 0.9524 0.9524 0.5724 0.5724 0.8164 0.8164 0.8495 0.8495 0.7824
0.7824 0.2841 0.3152 0.3152 0.5006 0.5006 0.5273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.45121744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65114381
PAW double counting = 34738.97659819 -34069.57846935
entropy T*S EENTRO = -0.07287895
eigenvalues EBANDS = -2608.50905840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69790354 eV
energy without entropy = -443.62502459 energy(sigma->0) = -443.67361056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5954582E-05 (-0.2448517E-06)
number of electron 325.9999929 magnetization
augmentation part 9.2122001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.40410440
-Hartree energ DENC = -37427.43571441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65119686
PAW double counting = 34738.62119962 -34069.22295096
entropy T*S EENTRO = -0.07292170
eigenvalues EBANDS = -2608.52469750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69790950 eV
energy without entropy = -443.62498779 energy(sigma->0) = -443.67360226
--------------------------------------------------------------------------------------------------------
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 -89.8960 2 -89.9231 3 -89.8965 4 -89.9012 5 -90.0472
6 -90.0661 7 -89.7897 8 -90.2411 9 -89.7848 10 -90.2331
11 -90.4162 12 -89.8744 13 -89.9034 14 -89.8827 15 -89.9497
16 -90.0534 17 -90.0495 18 -89.8691 19 -90.2291 20 -89.8771
21 -90.2387 22 -89.8946 23 -89.9375 24 -89.8953 25 -89.8935
26 -90.1112 27 -90.0423 28 -89.7511 29 -90.2434 30 -89.7707
31 -90.2343 32 -89.8788 33 -89.9046 34 -89.8798 35 -89.9456
36 -89.9815 37 -90.1121 38 -89.8914 39 -90.2286 40 -89.9084
41 -90.2395 42 -90.3270 43 -76.4815 44 -76.8403 45 -77.0108
46 -77.0141 47 -76.7383 48 -76.6772 49 -77.0130 50 -77.0141
51 -76.5453 52 -76.7777 53 -77.0066 54 -77.0126 55 -76.8214
56 -76.5445 57 -77.0135 58 -77.0092 59 -40.0488 60 -40.3142
61 -40.3461 62 -39.9536 63 -40.7084 64 -40.3420 65 -40.3195
66 -40.2981 67 -39.9347 68 -40.3218 69 -40.3426 70 -39.9996
71 -40.3447 72 -40.3143 73 -39.1417 74 -68.1577 75 -80.6341
76 -80.3971 77 -80.3147 78 -80.9332 79 -78.1081 80 -77.7019
E-fermi : -0.9461 XC(G=0): -5.5421 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0850 2.00000
2 -24.8999 2.00000
3 -24.5186 2.00000
4 -24.3281 2.00000
5 -22.9390 2.00000
6 -21.7533 2.00000
7 -21.7097 2.00000
8 -21.6168 2.00000
9 -21.2210 2.00000
10 -21.2205 2.00000
11 -21.2180 2.00000
12 -21.2165 2.00000
13 -21.0840 2.00000
14 -21.0446 2.00000
15 -21.0158 2.00000
16 -20.8300 2.00000
17 -20.7808 2.00000
18 -20.7202 2.00000
19 -20.5647 2.00000
20 -20.4944 2.00000
21 -20.4338 2.00000
22 -20.3933 2.00000
23 -15.3243 2.00000
24 -12.4079 2.00000
25 -11.7178 2.00000
26 -11.4055 2.00000
27 -11.3333 2.00000
28 -10.9743 2.00000
29 -10.9508 2.00000
30 -10.7746 2.00000
31 -10.6374 2.00000
32 -10.4675 2.00000
33 -10.4483 2.00000
34 -10.3439 2.00000
35 -10.3373 2.00000
36 -10.2294 2.00000
37 -10.2083 2.00000
38 -10.1169 2.00000
39 -10.0898 2.00000
40 -10.0782 2.00000
41 -9.7397 2.00000
42 -9.7026 2.00000
43 -9.6754 2.00000
44 -9.6652 2.00000
45 -9.5315 2.00000
46 -9.3904 2.00000
47 -9.3233 2.00000
48 -9.2038 2.00000
49 -9.1161 2.00000
50 -8.9000 2.00000
51 -8.8835 2.00000
52 -8.7327 2.00000
53 -8.7032 2.00000
54 -8.5056 2.00000
55 -8.3412 2.00000
56 -8.1477 2.00000
57 -8.0413 2.00000
58 -7.9362 2.00000
59 -7.8398 2.00000
60 -7.8281 2.00000
61 -7.7169 2.00000
62 -7.6780 2.00000
63 -7.5923 2.00000
64 -7.4866 2.00000
65 -7.1639 2.00000
66 -7.0748 2.00000
67 -7.0206 2.00000
68 -6.9828 2.00000
69 -6.9277 2.00000
70 -6.9100 2.00000
71 -6.8774 2.00000
72 -6.8062 2.00000
73 -6.7845 2.00000
74 -6.6811 2.00000
75 -6.6131 2.00000
76 -6.5653 2.00000
77 -6.5218 2.00000
78 -6.3967 2.00000
79 -6.3119 2.00000
80 -6.2614 2.00000
81 -6.0037 2.00000
82 -5.8750 2.00000
83 -5.7929 2.00000
84 -5.7580 2.00000
85 -5.7359 2.00000
86 -5.7249 2.00000
87 -5.6315 2.00000
88 -5.5971 2.00000
89 -5.5484 2.00000
90 -5.4478 2.00000
91 -5.3709 2.00000
92 -5.2949 2.00000
93 -5.1992 2.00000
94 -5.1160 2.00000
95 -5.0751 2.00000
96 -5.0393 2.00000
97 -5.0369 2.00000
98 -4.9997 2.00000
99 -4.9074 2.00000
100 -4.8598 2.00000
101 -4.7971 2.00000
102 -4.7680 2.00000
103 -4.7424 2.00000
104 -4.7149 2.00000
105 -4.6769 2.00000
106 -4.6664 2.00000
107 -4.6225 2.00000
108 -4.5999 2.00000
109 -4.5671 2.00000
110 -4.5321 2.00000
111 -4.4870 2.00000
112 -4.4567 2.00000
113 -4.4385 2.00000
114 -4.4195 2.00000
115 -4.3707 2.00000
116 -4.2542 2.00000
117 -4.2013 2.00000
118 -4.1598 2.00000
119 -4.1558 2.00000
120 -4.0816 2.00000
121 -4.0607 2.00000
122 -4.0354 2.00000
123 -3.7978 2.00000
124 -3.7787 2.00000
125 -3.7551 2.00000
126 -3.7421 2.00000
127 -3.6198 2.00000
128 -3.5745 2.00000
129 -3.5370 2.00000
130 -3.5243 2.00000
131 -3.5083 2.00000
132 -3.4850 2.00000
133 -3.2439 2.00000
134 -3.2000 2.00000
135 -3.0301 2.00000
136 -2.6823 2.00000
137 -2.6687 2.00000
138 -2.6378 2.00000
139 -2.5660 2.00000
140 -2.5009 2.00000
141 -2.3751 2.00000
142 -2.3624 2.00000
143 -2.3523 2.00000
144 -2.3377 2.00000
145 -2.3153 2.00000
146 -2.2931 2.00000
147 -2.2775 2.00000
148 -2.2608 2.00000
149 -2.2135 2.00000
150 -2.1673 2.00000
151 -2.1430 2.00000
152 -2.0117 2.00000
153 -1.9962 2.00000
154 -1.9278 2.00000
155 -1.8366 2.00000
156 -1.7792 2.00000
157 -1.6743 2.00000
158 -1.4940 2.00074
159 -1.4450 2.00237
160 -1.2126 2.06785
161 -1.0536 1.77980
162 -1.0089 1.50368
163 -0.9398 0.94622
164 -0.6900 -0.07003
165 0.2618 -0.00000
166 0.5857 -0.00000
167 0.5926 -0.00000
168 0.6524 -0.00000
169 0.6571 -0.00000
170 0.6612 -0.00000
171 0.8437 -0.00000
172 0.8666 -0.00000
173 0.9153 -0.00000
174 0.9518 -0.00000
175 1.0101 -0.00000
176 1.1521 -0.00000
177 1.1726 -0.00000
178 1.3208 -0.00000
179 1.5229 -0.00000
180 1.5522 -0.00000
181 1.6639 -0.00000
182 1.6696 -0.00000
183 2.0254 -0.00000
184 2.0306 -0.00000
185 2.0908 -0.00000
186 2.1680 -0.00000
187 2.2071 -0.00000
188 2.2305 -0.00000
189 2.3515 -0.00000
190 2.3932 -0.00000
191 2.4110 -0.00000
192 2.4360 -0.00000
193 2.4709 -0.00000
194 2.5021 -0.00000
195 2.5363 -0.00000
196 2.7570 -0.00000
197 2.7625 -0.00000
198 2.8205 -0.00000
199 2.9478 -0.00000
200 3.0902 -0.00000
201 3.1188 -0.00000
202 3.1298 -0.00000
203 3.1477 -0.00000
204 3.1514 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0837 2.00000
2 -24.9001 2.00000
3 -24.5178 2.00000
4 -24.3276 2.00000
5 -22.9382 2.00000
6 -21.5962 2.00000
7 -21.5939 2.00000
8 -21.5628 2.00000
9 -21.5607 2.00000
10 -21.4696 2.00000
11 -21.4159 2.00000
12 -21.0827 2.00000
13 -20.9018 2.00000
14 -20.8994 2.00000
15 -20.8624 2.00000
16 -20.8594 2.00000
17 -20.8316 2.00000
18 -20.6594 2.00000
19 -20.6086 2.00000
20 -20.5612 2.00000
21 -20.4519 2.00000
22 -20.3926 2.00000
23 -15.3234 2.00000
24 -11.8812 2.00000
25 -11.8714 2.00000
26 -11.2380 2.00000
27 -11.2306 2.00000
28 -11.0096 2.00000
29 -10.9851 2.00000
30 -10.8731 2.00000
31 -10.8631 2.00000
32 -10.7497 2.00000
33 -10.6669 2.00000
34 -10.5687 2.00000
35 -10.5578 2.00000
36 -10.3767 2.00000
37 -10.3394 2.00000
38 -10.3268 2.00000
39 -10.2956 2.00000
40 -9.7557 2.00000
41 -9.7344 2.00000
42 -9.7058 2.00000
43 -9.6110 2.00000
44 -9.6030 2.00000
45 -9.4706 2.00000
46 -9.4387 2.00000
47 -9.4360 2.00000
48 -9.4019 2.00000
49 -9.3500 2.00000
50 -8.7120 2.00000
51 -8.7095 2.00000
52 -8.6462 2.00000
53 -8.5097 2.00000
54 -8.4992 2.00000
55 -8.4118 2.00000
56 -8.2965 2.00000
57 -8.0899 2.00000
58 -7.8570 2.00000
59 -7.7653 2.00000
60 -7.5879 2.00000
61 -7.5787 2.00000
62 -7.5081 2.00000
63 -7.4766 2.00000
64 -7.3501 2.00000
65 -7.2398 2.00000
66 -7.0076 2.00000
67 -6.9206 2.00000
68 -6.8754 2.00000
69 -6.7755 2.00000
70 -6.6983 2.00000
71 -6.6952 2.00000
72 -6.5941 2.00000
73 -6.5523 2.00000
74 -6.5235 2.00000
75 -6.3959 2.00000
76 -6.1131 2.00000
77 -6.0582 2.00000
78 -6.0094 2.00000
79 -5.9685 2.00000
80 -5.9265 2.00000
81 -5.8558 2.00000
82 -5.8193 2.00000
83 -5.7093 2.00000
84 -5.6582 2.00000
85 -5.6128 2.00000
86 -5.5357 2.00000
87 -5.5098 2.00000
88 -5.4875 2.00000
89 -5.4448 2.00000
90 -5.4147 2.00000
91 -5.4027 2.00000
92 -5.3453 2.00000
93 -5.2913 2.00000
94 -5.2284 2.00000
95 -5.2099 2.00000
96 -5.1758 2.00000
97 -5.0469 2.00000
98 -5.0237 2.00000
99 -4.9900 2.00000
100 -4.9708 2.00000
101 -4.9355 2.00000
102 -4.9205 2.00000
103 -4.8859 2.00000
104 -4.7677 2.00000
105 -4.7394 2.00000
106 -4.7149 2.00000
107 -4.6907 2.00000
108 -4.6631 2.00000
109 -4.5912 2.00000
110 -4.5674 2.00000
111 -4.5392 2.00000
112 -4.4832 2.00000
113 -4.4312 2.00000
114 -4.3696 2.00000
115 -4.3501 2.00000
116 -4.2729 2.00000
117 -4.2605 2.00000
118 -4.2218 2.00000
119 -4.1933 2.00000
120 -4.1086 2.00000
121 -4.0762 2.00000
122 -4.0152 2.00000
123 -3.9780 2.00000
124 -3.9284 2.00000
125 -3.9018 2.00000
126 -3.8662 2.00000
127 -3.8505 2.00000
128 -3.7206 2.00000
129 -3.6874 2.00000
130 -3.4887 2.00000
131 -3.4684 2.00000
132 -3.3960 2.00000
133 -3.3837 2.00000
134 -3.3055 2.00000
135 -3.2954 2.00000
136 -3.1335 2.00000
137 -3.1314 2.00000
138 -3.1196 2.00000
139 -3.0713 2.00000
140 -3.0271 2.00000
141 -2.9312 2.00000
142 -2.9108 2.00000
143 -2.7198 2.00000
144 -2.6708 2.00000
145 -2.5835 2.00000
146 -2.3814 2.00000
147 -2.3777 2.00000
148 -2.3136 2.00000
149 -2.2704 2.00000
150 -2.2613 2.00000
151 -2.2017 2.00000
152 -2.1930 2.00000
153 -2.0986 2.00000
154 -2.0867 2.00000
155 -1.9973 2.00000
156 -1.9512 2.00000
157 -1.9318 2.00000
158 -1.8727 2.00000
159 -1.8559 2.00000
160 -1.7305 2.00000
161 -1.7225 2.00000
162 -1.4430 2.00248
163 -1.0494 1.75792
164 -0.9482 1.01742
165 0.3297 -0.00000
166 0.3474 -0.00000
167 0.8013 -0.00000
168 0.8143 -0.00000
169 1.4946 -0.00000
170 1.5223 -0.00000
171 1.5732 -0.00000
172 1.5770 -0.00000
173 1.5892 -0.00000
174 1.6164 -0.00000
175 1.7426 -0.00000
176 1.7483 -0.00000
177 1.9341 -0.00000
178 1.9528 -0.00000
179 2.1479 -0.00000
180 2.1745 -0.00000
181 2.2036 -0.00000
182 2.2077 -0.00000
183 2.3184 -0.00000
184 2.3249 -0.00000
185 2.3388 -0.00000
186 2.3425 -0.00000
187 2.3635 -0.00000
188 2.3785 -0.00000
189 2.5601 -0.00000
190 2.5660 -0.00000
191 2.5855 -0.00000
192 2.5999 -0.00000
193 2.7639 -0.00000
194 2.7864 -0.00000
195 3.2864 -0.00000
196 3.2905 -0.00000
197 3.3692 -0.00000
198 3.3771 -0.00000
199 3.4467 -0.00000
200 3.4713 -0.00000
201 3.4758 -0.00000
202 3.4890 -0.00000
203 3.5825 -0.00000
204 3.6203 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0845 2.00000
2 -24.8993 2.00000
3 -24.5182 2.00000
4 -24.3278 2.00000
5 -22.9385 2.00000
6 -21.7370 2.00000
7 -21.7269 2.00000
8 -21.6164 2.00000
9 -21.2205 2.00000
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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 28759.27900-34217.53587 28208.59539 98.46759 -44.07031 -74.82428
Hartree 33166.31986-27919.46549 32179.88747 72.22433 -52.68625 -60.50938
E(xc) -1328.04905 -1329.51635 -1327.67791 0.03091 0.16330 -0.14365
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n-local 892.28881 907.40798 908.76707 0.93029 -2.29590 3.63174
augment -23.04444 -21.73339 -23.29736 0.15183 0.46150 1.70770
Kinetic 4560.38961 4543.38475 4515.86312 4.51053 4.57941 1.01243
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2413897 -12.2047299 -18.0018480 -2.0754239 1.3490607 -0.9732295
in kB -4.7544235 -9.2970408 -13.7130372 -1.5809691 1.0276567 -0.7413645
external PRESSURE = -9.2548338 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.209E+02 0.616E+01 0.825E-04 0.100E-01 -.628E-03
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.209E+02 -.643E+01 0.585E-04 0.931E-02 0.507E-04
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0.262E+02 0.624E+03 0.507E+02 -.500E+02 -.645E+03 -.571E+02 0.238E+02 0.209E+02 0.636E+01 0.831E-04 0.903E-02 -.570E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.565E+02 0.237E+02 0.207E+02 -.593E+01 0.327E-04 0.960E-02 0.114E-02
0.403E+02 -.860E+02 0.314E+02 -.455E+02 0.870E+02 -.359E+02 0.512E+01 -.956E+00 0.451E+01 0.857E-04 -.322E-02 0.120E-04
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0.419E+02 -.854E+02 -.289E+02 -.470E+02 0.865E+02 0.333E+02 0.511E+01 -.110E+01 -.445E+01 0.609E-04 -.324E-02 -.205E-03
0.507E+02 -.115E+03 -.226E+01 -.577E+02 0.122E+03 -.352E+00 0.628E+01 -.568E+01 0.241E+01 0.357E-05 -.401E-02 0.811E-03
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-.413E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.873E+00 0.464E+01 0.483E-04 0.157E-02 0.569E-04
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0.370E+02 -.822E+02 0.304E+02 -.422E+02 0.831E+02 -.348E+02 0.510E+01 -.948E+00 0.444E+01 0.952E-04 -.338E-02 -.419E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.844E+00 -.467E+01 0.569E-05 0.159E-02 0.149E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.880E+00 0.470E+01 0.434E-04 0.146E-02 -.691E-04
0.351E+02 -.849E+02 -.335E+02 -.402E+02 0.860E+02 0.381E+02 0.510E+01 -.101E+01 -.449E+01 0.194E-03 -.326E-02 -.253E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.356E+02 -.530E+01 0.872E+00 -.469E+01 0.508E-04 0.144E-02 -.278E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.848E+00 0.465E+01 0.568E-05 0.157E-02 0.978E-04
0.501E+01 -.424E+02 -.707E-01 -.300E+01 0.285E+02 -.333E+01 -.139E+01 0.968E+01 0.235E+01 -.344E-02 -.118E-02 0.458E-02
0.200E+02 -.478E+03 -.309E+02 -.224E+02 0.490E+03 0.335E+02 0.275E+01 -.128E+02 -.304E+01 -.990E-02 -.322E-01 0.134E-01
-.206E+03 -.752E+03 -.755E+02 0.248E+03 0.766E+03 0.689E+02 -.422E+02 -.136E+02 0.658E+01 0.111E-01 -.271E-01 0.124E-01
-.147E+01 -.751E+03 0.348E+03 0.102E+02 0.767E+03 -.394E+03 -.899E+01 -.157E+02 0.458E+02 -.132E-01 -.334E-01 -.174E-01
0.457E+02 -.778E+03 -.335E+03 -.568E+02 0.794E+03 0.377E+03 0.112E+02 -.162E+02 -.431E+02 0.278E-02 -.222E-01 0.149E-01
0.182E+03 -.741E+03 0.432E+02 -.219E+03 0.752E+03 -.340E+02 0.381E+02 -.111E+02 -.950E+01 -.838E-02 -.265E-01 -.264E-02
0.954E+02 -.899E+03 -.136E+03 -.102E+03 0.955E+03 0.147E+03 0.553E+01 -.509E+02 -.970E+01 -.177E-01 0.146E-01 0.266E-01
-.164E+03 -.809E+03 0.227E+03 0.166E+03 0.813E+03 -.230E+03 -.222E+01 -.507E+01 0.243E+01 0.841E-02 -.322E-02 -.124E-01
-----------------------------------------------------------------------------------------------
-.690E+02 0.585E+02 0.201E+02 0.568E-13 0.148E-11 -.853E-13 0.691E+02 -.582E+02 -.202E+02 -.318E-01 -.312E+00 0.459E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50108 7.77838 0.68139 -0.003426 0.003515 0.010905
6.50406 9.75373 4.81906 -0.006115 0.004590 -0.022056
0.75319 7.77499 2.09211 -0.000270 0.003556 -0.012265
0.75431 9.70397 3.44387 0.002293 -0.004740 0.019001
6.56034 13.71680 4.73432 -0.055783 -0.184536 -0.060615
0.79190 13.60898 3.32725 0.047984 0.028777 0.057807
6.50031 11.60741 0.71218 0.062936 0.003664 -0.045958
6.47456 5.80794 4.79185 0.003693 -0.008585 0.006103
0.76040 11.60750 2.08845 0.014616 0.003707 0.014326
0.72649 5.78901 3.40229 0.000901 -0.009185 -0.005301
2.55306 16.70756 5.70894 0.032240 -0.399813 0.123576
6.50384 7.79223 6.11708 -0.000541 -0.000518 0.013057
6.50677 9.71797 10.17739 -0.001909 -0.033087 -0.022765
0.75558 7.80383 7.52110 0.003692 -0.010004 -0.026199
0.76215 9.78068 8.80452 -0.002759 0.012586 0.038529
6.49613 13.59983 10.29391 0.189512 0.103166 -0.133272
0.75451 13.74702 8.91533 0.104977 -0.821378 0.250428
6.51394 11.75096 6.08765 0.000426 0.013182 0.003554
6.47524 5.78760 10.21608 -0.001024 -0.005469 0.009557
0.75844 11.76332 7.50198 0.013752 0.292993 0.141750
0.72811 5.81078 8.83043 0.000096 -0.021483 0.000274
2.66925 7.77762 0.68210 0.000421 0.000929 0.008928
2.67483 9.74585 4.81285 -0.001779 0.053814 -0.002952
4.58532 7.77914 2.09170 0.001921 -0.006786 -0.015947
4.59228 9.70659 3.44436 -0.004508 -0.040236 0.020471
2.71342 13.69318 4.71245 0.041290 -0.003877 0.053548
4.64569 13.63426 3.34123 -0.054973 0.043494 0.068217
2.68906 11.60773 0.72339 -0.040235 -0.010471 -0.035403
2.64317 5.80174 4.79035 -0.000807 -0.006347 0.006358
4.60203 11.62235 2.11231 -0.006304 -0.007261 -0.030018
4.55902 5.79207 3.40182 0.002788 -0.006210 -0.005937
2.66935 7.78611 6.11594 0.005285 0.010724 0.006619
2.67871 9.71926 10.18262 -0.001063 -0.014522 -0.016287
4.58644 7.79710 7.51610 -0.000327 0.002867 -0.009485
4.59222 9.77140 8.80156 -0.000546 0.010274 0.024147
2.67565 13.59237 10.30601 -0.130339 0.017331 -0.026090
4.57560 13.68472 8.91798 -0.054617 0.056721 -0.109731
2.68134 11.73716 6.09918 -0.032831 0.132604 -0.044205
2.64314 5.78711 10.21722 0.002957 -0.009001 0.008336
4.59977 11.75869 7.50411 -0.009670 0.023260 0.025536
4.55888 5.80664 8.83054 0.000512 -0.010879 -0.006362
4.60831 16.73495 8.01910 0.059614 -0.044646 0.026053
2.76165 15.06204 5.60994 -0.338274 -0.069614 0.172274
0.85693 14.92909 2.29218 -0.006859 0.026248 -0.011387
2.55850 4.50445 5.86505 0.001972 0.001523 -0.003547
0.64053 4.48131 2.33978 0.002885 0.001348 0.006437
2.77547 14.90903 0.50256 0.024775 0.016812 0.048270
0.98561 15.17979 8.17511 0.580396 -0.211470 0.025379
2.55709 4.48240 0.44597 0.003354 0.001706 -0.007013
0.64284 4.52433 7.74279 0.003257 -0.001467 0.004511
6.53104 15.04946 5.69818 0.091732 0.058100 0.073133
4.70368 14.93752 2.28998 0.041391 -0.000376 -0.050249
6.38904 4.51205 5.86828 0.001630 0.000562 -0.004168
4.47449 4.48478 2.33885 0.002324 0.001663 0.007370
6.60672 14.92542 0.48036 -0.042894 0.021480 0.050789
4.54681 15.07749 8.05326 0.075905 0.118803 0.062238
6.38982 4.48344 0.44540 0.003714 0.002377 -0.007945
4.47331 4.51842 7.74495 0.004038 -0.000057 0.005745
0.09412 15.03296 1.63945 -0.019726 -0.001001 -0.011346
7.14998 4.42579 6.51963 0.001314 -0.000700 -0.001374
1.39999 4.38992 1.68919 -0.000664 -0.001430 -0.000188
2.00959 15.03355 1.14885 0.018761 0.010075 -0.002553
0.27998 15.77614 7.91915 -0.718007 0.633128 -0.199421
7.14865 4.39254 1.09710 -0.000493 -0.001246 -0.001821
1.40530 4.43274 7.09411 0.000543 -0.004580 -0.001970
7.23389 15.73538 5.65739 -0.093026 0.085591 -0.031823
3.93568 15.04009 1.63983 -0.022327 0.010501 0.029805
3.31853 4.41743 6.51696 0.002716 0.000445 -0.000534
5.23322 4.39319 1.68727 -0.000154 0.000683 0.001619
5.84490 15.03786 1.13353 -0.035317 0.064457 0.046233
3.31652 4.39183 1.09680 -0.000833 -0.000275 -0.001004
5.23527 4.43028 7.09502 0.000713 -0.003807 -0.000673
3.36190 18.85815 7.06919 0.612682 -4.241114 -1.052324
3.53830 17.36776 6.88840 0.247229 -0.859471 -0.370599
6.16836 17.09482 7.81252 -0.292107 -0.071277 0.032735
2.78391 17.15939 4.20946 -0.232911 0.333330 -0.230865
4.24963 17.23217 9.50308 0.124026 -0.090214 -0.232695
0.94931 16.93459 6.03199 0.794343 -0.087281 -0.364922
3.24296 19.71665 7.26762 -1.224619 5.919453 1.850252
4.52868 18.94576 5.50550 0.206432 -0.825626 -0.134599
-----------------------------------------------------------------------------------
total drift: 0.026711 -0.012068 -0.003487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.6979094958 eV
energy without entropy= -443.6249877925 energy(sigma->0) = -443.67360226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.924 0.057 1.706
2 0.724 0.927 0.061 1.712
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.706 0.923 0.168 1.797
6 0.711 0.923 0.153 1.787
7 0.726 0.939 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.624 0.935 0.465 2.024
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.712 0.922 0.153 1.787
17 0.706 0.918 0.172 1.797
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.909 0.054 1.690
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.704 0.913 0.172 1.788
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.726
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.924 0.153 1.789
37 0.704 0.918 0.172 1.793
38 0.726 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.623 0.938 0.470 2.031
43 1.237 2.966 0.005 4.208
44 1.247 2.936 0.009 4.193
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 1.245 2.962 0.010 4.217
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.245 2.944 0.010 4.198
52 1.247 2.936 0.009 4.193
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 4.193
56 1.238 2.963 0.005 4.206
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
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 0.161 0.011 0.001 0.174
74 0.997 2.121 0.006 3.124
75 1.473 3.749 0.005 5.227
76 1.475 3.752 0.006 5.233
77 1.474 3.746 0.006 5.226
78 1.472 3.743 0.004 5.220
79 1.473 3.786 0.010 5.269
80 1.495 3.573 0.001 5.069
--------------------------------------------------
tot 61.86 110.40 5.01 177.27
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 836.591
User time (sec): 834.463
System time (sec): 2.128
Elapsed time (sec): 836.685
Maximum memory used (kb): 1611312.
Average memory used (kb): N/A
Minor page faults: 186240
Major page faults: 0
Voluntary context switches: 8929