iterations/neb0_image03_iter53_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 20:03:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.101 0.542 0.824- 48 1.66 36 2.35 16 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 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 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.355 0.593 0.522- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.853 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.744- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.031 0.622 0.734- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.441 0.727 0.650- 74 1.09
74 0.452 0.684 0.642- 73 1.09 11 1.68 42 1.68
75 0.798 0.675 0.720- 42 1.61
76 0.363 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.126 0.668 0.548- 11 1.62
79 0.451 0.784 0.644-
80 0.579 0.766 0.515-
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)
0.848399230 0.307113160 0.063037440
0.848908150 0.385191800 0.444815200
0.098375160 0.307028520 0.192974910
0.098672530 0.383229290 0.317911120
0.855811240 0.541095390 0.436529010
0.103515580 0.537556830 0.307708330
0.850079340 0.458813190 0.064704880
0.845079740 0.229341590 0.442141460
0.099693850 0.458534930 0.193194210
0.094953010 0.228581610 0.313970340
0.332739730 0.657111970 0.528868200
0.848813960 0.307683920 0.564589340
0.849190810 0.383720260 0.939088690
0.098902870 0.308229440 0.693807130
0.099521570 0.386519040 0.812314630
0.850162470 0.537645790 0.948605880
0.101317670 0.541636590 0.823915510
0.850182230 0.464045570 0.562663840
0.845048070 0.228515680 0.942659090
0.099169320 0.465443270 0.693370230
0.095155880 0.229394640 0.814879900
0.348353290 0.307075700 0.063050510
0.348770800 0.385392830 0.444718690
0.598342120 0.307075180 0.192910750
0.598993850 0.383305900 0.317875490
0.354388100 0.540056000 0.433998750
0.606297380 0.538401820 0.308678200
0.350320980 0.458291430 0.066509300
0.345042900 0.229182780 0.442011890
0.601093220 0.459002960 0.194022730
0.595073910 0.228677310 0.314001460
0.348616970 0.307699550 0.564237000
0.349411740 0.383702180 0.939509660
0.598565210 0.307930740 0.693534650
0.599088740 0.385879610 0.812219290
0.348911870 0.536614180 0.951431380
0.597151580 0.539510410 0.824192000
0.349032500 0.464038390 0.562994500
0.345098280 0.228482390 0.942729480
0.599533140 0.464244620 0.692319990
0.595052360 0.229277400 0.814790740
0.596894840 0.658884930 0.743167610
0.355012100 0.592790380 0.522023180
0.111432090 0.589734960 0.211733370
0.334087960 0.177876590 0.541111860
0.083768970 0.176873110 0.215997330
0.362720930 0.588742280 0.046879670
0.128249780 0.599093440 0.753328980
0.333902390 0.176912400 0.041059070
0.084112630 0.178542350 0.714523640
0.853478740 0.593794150 0.526607500
0.614305210 0.590068900 0.211589260
0.833904040 0.178095570 0.541382410
0.584074880 0.177012990 0.215934640
0.861677730 0.589683200 0.044768880
0.594690850 0.594241960 0.743554830
0.834001070 0.176947050 0.040981760
0.584004060 0.178325230 0.714749240
0.011676550 0.593328290 0.151266580
0.933160510 0.174781980 0.601542830
0.182766530 0.173362040 0.155840710
0.262475460 0.593690770 0.106158380
0.030759090 0.622356180 0.734412780
0.932962410 0.173462100 0.101195030
0.183505450 0.175026570 0.654525630
0.941297600 0.621905260 0.520020100
0.513167420 0.593884850 0.152245390
0.433249620 0.174476970 0.601297470
0.683020670 0.173524600 0.155725390
0.761814440 0.594124810 0.104989460
0.432890360 0.173455380 0.101243420
0.683316730 0.174927360 0.654648290
0.440960930 0.726582680 0.649820370
0.451890280 0.683775350 0.642493230
0.797747930 0.675005620 0.719947650
0.362582870 0.679922590 0.393217540
0.560173690 0.679981260 0.879867820
0.125813820 0.668135960 0.548302500
0.450913130 0.784460060 0.643749440
0.578747490 0.766370300 0.514862340
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)
0.84839923 0.30711316 0.06303744
0.84890815 0.38519180 0.44481520
0.09837516 0.30702852 0.19297491
0.09867253 0.38322929 0.31791112
0.85581124 0.54109539 0.43652901
0.10351558 0.53755683 0.30770833
0.85007934 0.45881319 0.06470488
0.84507974 0.22934159 0.44214146
0.09969385 0.45853493 0.19319421
0.09495301 0.22858161 0.31397034
0.33273973 0.65711197 0.52886820
0.84881396 0.30768392 0.56458934
0.84919081 0.38372026 0.93908869
0.09890287 0.30822944 0.69380713
0.09952157 0.38651904 0.81231463
0.85016247 0.53764579 0.94860588
0.10131767 0.54163659 0.82391551
0.85018223 0.46404557 0.56266384
0.84504807 0.22851568 0.94265909
0.09916932 0.46544327 0.69337023
0.09515588 0.22939464 0.81487990
0.34835329 0.30707570 0.06305051
0.34877080 0.38539283 0.44471869
0.59834212 0.30707518 0.19291075
0.59899385 0.38330590 0.31787549
0.35438810 0.54005600 0.43399875
0.60629738 0.53840182 0.30867820
0.35032098 0.45829143 0.06650930
0.34504290 0.22918278 0.44201189
0.60109322 0.45900296 0.19402273
0.59507391 0.22867731 0.31400146
0.34861697 0.30769955 0.56423700
0.34941174 0.38370218 0.93950966
0.59856521 0.30793074 0.69353465
0.59908874 0.38587961 0.81221929
0.34891187 0.53661418 0.95143138
0.59715158 0.53951041 0.82419200
0.34903250 0.46403839 0.56299450
0.34509828 0.22848239 0.94272948
0.59953314 0.46424462 0.69231999
0.59505236 0.22927740 0.81479074
0.59689484 0.65888493 0.74316761
0.35501210 0.59279038 0.52202318
0.11143209 0.58973496 0.21173337
0.33408796 0.17787659 0.54111186
0.08376897 0.17687311 0.21599733
0.36272093 0.58874228 0.04687967
0.12824978 0.59909344 0.75332898
0.33390239 0.17691240 0.04105907
0.08411263 0.17854235 0.71452364
0.85347874 0.59379415 0.52660750
0.61430521 0.59006890 0.21158926
0.83390404 0.17809557 0.54138241
0.58407488 0.17701299 0.21593464
0.86167773 0.58968320 0.04476888
0.59469085 0.59424196 0.74355483
0.83400107 0.17694705 0.04098176
0.58400406 0.17832523 0.71474924
0.01167655 0.59332829 0.15126658
0.93316051 0.17478198 0.60154283
0.18276653 0.17336204 0.15584071
0.26247546 0.59369077 0.10615838
0.03075909 0.62235618 0.73441278
0.93296241 0.17346210 0.10119503
0.18350545 0.17502657 0.65452563
0.94129760 0.62190526 0.52002010
0.51316742 0.59388485 0.15224539
0.43324962 0.17447697 0.60129747
0.68302067 0.17352460 0.15572539
0.76181444 0.59412481 0.10498946
0.43289036 0.17345538 0.10124342
0.68331673 0.17492736 0.65464829
0.44096093 0.72658268 0.64982037
0.45189028 0.68377535 0.64249323
0.79774793 0.67500562 0.71994765
0.36258287 0.67992259 0.39321754
0.56017369 0.67998126 0.87986782
0.12581382 0.66813596 0.54830250
0.45091313 0.78446006 0.64374944
0.57874749 0.76637030 0.51486234
position of ions in cartesian coordinates (Angst):
6.50136814 7.77800931 0.68315313
6.50526804 9.75544457 4.82057797
0.75385869 7.77586570 2.09131927
0.75613746 9.70574164 3.44528546
6.55816711 13.70389007 4.73077838
0.79325024 13.61427179 3.33471518
6.51424299 11.61999461 0.70122361
6.47593056 5.80835098 4.79160196
0.76396394 11.61294734 2.09369588
0.72763441 5.78910357 3.40257821
2.54981782 16.64214917 5.73148219
6.50454626 7.79246449 6.11860147
6.50743410 9.71817605 10.17714830
0.75790258 7.80628044 7.51896826
0.76264374 9.78905851 8.80326485
6.51488002 13.61652481 10.28028856
0.77640744 13.71759661 8.92898660
6.51503145 11.75251091 6.09773433
6.47568787 5.78743381 10.21584165
0.75994442 11.78790934 7.51423346
0.72918902 5.80969453 8.83106535
2.66946610 7.77706059 0.68329477
2.67266552 9.76053589 4.81953207
4.58515550 7.77704742 2.09062395
4.59014977 9.70768188 3.44489933
2.71571145 13.67756627 4.70335729
4.64611745 13.63567217 3.34522591
2.68454470 11.60678041 0.72077858
2.64409825 5.80432892 4.79019778
4.60623745 11.62480077 2.10267477
4.56011088 5.79152729 3.40291546
2.67148670 7.79286034 6.11478307
2.67757710 9.71771815 10.18171046
4.58686506 7.79871551 7.51601532
4.59087692 9.77286418 8.80223162
2.67374655 13.59039805 10.31090924
4.57603227 13.66374855 8.93198299
2.67467095 11.75232907 6.10131778
2.64452263 5.78659071 10.21660448
4.59428241 11.75755210 7.50285173
4.55994574 5.80672529 8.83009909
4.57406485 16.68705151 8.05390061
2.72049322 15.01312772 5.65730093
0.85391525 14.93574554 2.29460958
2.56014945 4.50493809 5.86416992
0.64192999 4.47952376 2.34081922
2.77956676 14.91060473 0.50804717
0.98279089 15.17276028 8.16402202
2.55872740 4.48051882 0.44496782
0.64456349 4.52179926 7.74347846
6.54029293 15.03854940 5.70698240
4.70748225 14.94420298 2.29304782
6.39029005 4.51048402 5.86710194
4.47582421 4.48306639 2.34013984
6.60312261 14.93443466 0.48517199
4.55717545 15.04989073 8.05809702
6.39103360 4.48139638 0.44412999
4.47528151 4.51630044 7.74592335
0.08947857 15.02675094 1.63931526
7.15090230 4.42656338 6.51907605
1.40055820 4.39060170 1.68888629
2.01137570 15.03593118 1.15046597
0.23570998 15.76191709 7.95902224
7.14938424 4.39313584 1.09667685
1.40622061 4.43275792 7.09326443
7.21325764 15.75049700 5.63559303
3.93245326 15.04084649 1.64992288
3.32003516 4.41883864 6.51641702
5.23405570 4.39471872 1.68763654
5.83786024 15.04692376 1.13779808
3.31728212 4.39296564 1.09720127
5.23632443 4.43024530 7.09459373
3.37912770 18.40157827 7.04227230
3.46288040 17.31743127 6.96286618
6.11322216 17.09532733 7.80225987
2.77850879 17.21985550 4.26140072
4.29266700 17.22134139 9.53535633
0.96412388 16.92134495 5.94209675
3.45539241 19.86739237 6.97648006
4.43499989 19.40924749 5.57969704
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2357
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098273E+04 (-0.1159942E+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 = 22453.38384815
-Hartree energ DENC = -36636.65842183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75132258
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01267044
eigenvalues EBANDS = -528.30397525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.27279698 eV
energy without entropy = 2098.26012654 energy(sigma->0) = 2098.26857350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237509E+04 (-0.2147726E+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 = 22453.38384815
-Hartree energ DENC = -36636.65842183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75132258
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00691506
eigenvalues EBANDS = -2765.80719121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.23617437 eV
energy without entropy = -139.24308942 energy(sigma->0) = -139.23847939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3247335E+03 (-0.3191951E+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 = 22453.38384815
-Hartree energ DENC = -36636.65842183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75132258
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03064205
eigenvalues EBANDS = -3090.50312887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.96966913 eV
energy without entropy = -463.93902708 energy(sigma->0) = -463.95945511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1293023E+02 (-0.1288719E+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 = 22453.38384815
-Hartree energ DENC = -36636.65842183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75132258
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03092075
eigenvalues EBANDS = -3103.43308255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.89990151 eV
energy without entropy = -476.86898076 energy(sigma->0) = -476.88959459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4403994E+00 (-0.4401929E+00)
number of electron 325.9999699 magnetization
augmentation part 12.3235046 magnetization
Broyden mixing:
rms(total) = 0.43234E+01 rms(broyden)= 0.43203E+01
rms(prec ) = 0.45254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -36636.65842183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75132258
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03095381
eigenvalues EBANDS = -3103.87344891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.34030093 eV
energy without entropy = -477.30934711 energy(sigma->0) = -477.32998299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2410769E+02 (-0.1475780E+02)
number of electron 325.9999771 magnetization
augmentation part 7.8960544 magnetization
Broyden mixing:
rms(total) = 0.42289E+01 rms(broyden)= 0.42267E+01
rms(prec ) = 0.46383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5202
0.5202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37027.12284323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85966793
PAW double counting = 19953.47507484 -19284.98133057
entropy T*S EENTRO = 0.01912944
eigenvalues EBANDS = -2709.74802755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.23260678 eV
energy without entropy = -453.25173622 energy(sigma->0) = -453.23898326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5673028E+00 (-0.8347371E+01)
number of electron 325.9999729 magnetization
augmentation part 9.5974969 magnetization
Broyden mixing:
rms(total) = 0.21908E+01 rms(broyden)= 0.21875E+01
rms(prec ) = 0.23264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
1.1565 0.3539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37061.08682355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44752151
PAW double counting = 23426.97283220 -22756.60122899
entropy T*S EENTRO = -0.02273600
eigenvalues EBANDS = -2676.77519715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.79990962 eV
energy without entropy = -453.77717362 energy(sigma->0) = -453.79233095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6442798E+01 (-0.1000163E+01)
number of electron 325.9999734 magnetization
augmentation part 9.6273923 magnetization
Broyden mixing:
rms(total) = 0.13572E+01 rms(broyden)= 0.13571E+01
rms(prec ) = 0.14914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
0.3931 0.9535 1.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37109.25579930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24930083
PAW double counting = 28987.26573240 -28317.84095903
entropy T*S EENTRO = -0.01595451
eigenvalues EBANDS = -2626.02515458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.35711183 eV
energy without entropy = -447.34115733 energy(sigma->0) = -447.35179366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3627958E+00 (-0.2032667E+01)
number of electron 325.9999786 magnetization
augmentation part 8.8280650 magnetization
Broyden mixing:
rms(total) = 0.11882E+01 rms(broyden)= 0.11777E+01
rms(prec ) = 0.12422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8770
1.9622 0.9657 0.3846 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37135.15541329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49082051
PAW double counting = 34788.92600071 -34120.55019551
entropy T*S EENTRO = 0.02728714
eigenvalues EBANDS = -2604.99853793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.99431601 eV
energy without entropy = -447.02160315 energy(sigma->0) = -447.00341173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8170390E+00 (-0.3877260E+00)
number of electron 325.9999784 magnetization
augmentation part 8.7984504 magnetization
Broyden mixing:
rms(total) = 0.10833E+01 rms(broyden)= 0.10827E+01
rms(prec ) = 0.11395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
1.8985 0.9690 0.3917 0.4728 0.4728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37136.24003800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48735522
PAW double counting = 34850.20284584 -34181.58793601
entropy T*S EENTRO = 0.02787073
eigenvalues EBANDS = -2603.33309712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17727697 eV
energy without entropy = -446.20514770 energy(sigma->0) = -446.18656722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6425164E+00 (-0.3960144E-01)
number of electron 325.9999784 magnetization
augmentation part 8.8490307 magnetization
Broyden mixing:
rms(total) = 0.94866E+00 rms(broyden)= 0.94834E+00
rms(prec ) = 0.10055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
1.6073 1.1754 1.1754 0.9196 0.4068 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37135.11674150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23303259
PAW double counting = 34470.18655790 -33801.27441567
entropy T*S EENTRO = 0.00740244
eigenvalues EBANDS = -2603.83631869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53476057 eV
energy without entropy = -445.54216301 energy(sigma->0) = -445.53722805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.7357680E+00 (-0.4152173E+00)
number of electron 325.9999730 magnetization
augmentation part 9.6586607 magnetization
Broyden mixing:
rms(total) = 0.11118E+01 rms(broyden)= 0.11000E+01
rms(prec ) = 0.12253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
2.2585 0.8284 0.8284 1.0035 1.0035 0.3756 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37139.50342976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.36981291
PAW double counting = 33348.00099278 -32678.35274472
entropy T*S EENTRO = 0.00602398
eigenvalues EBANDS = -2598.58537011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79899255 eV
energy without entropy = -444.80501653 energy(sigma->0) = -444.80100054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2457757E+00 (-0.6576316E+00)
number of electron 325.9999781 magnetization
augmentation part 8.9403328 magnetization
Broyden mixing:
rms(total) = 0.58885E+00 rms(broyden)= 0.57308E+00
rms(prec ) = 0.62456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
2.3520 0.9811 0.9811 0.7730 0.7730 0.4728 0.3862 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37141.45975365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02755102
PAW double counting = 34661.62838400 -33992.22583988
entropy T*S EENTRO = 0.00375690
eigenvalues EBANDS = -2597.79303756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55321681 eV
energy without entropy = -444.55697370 energy(sigma->0) = -444.55446910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.3547669E+00 (-0.2558203E-01)
number of electron 325.9999775 magnetization
augmentation part 9.0102555 magnetization
Broyden mixing:
rms(total) = 0.31094E+00 rms(broyden)= 0.31081E+00
rms(prec ) = 0.34130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
2.3625 1.2791 1.2791 1.0195 0.5756 0.5756 0.7106 0.3748 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37145.15433084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98089778
PAW double counting = 34576.01069416 -33906.53087064
entropy T*S EENTRO = -0.02710186
eigenvalues EBANDS = -2593.74346088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19844993 eV
energy without entropy = -444.17134807 energy(sigma->0) = -444.18941598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2833117E-01 (-0.6973409E-01)
number of electron 325.9999757 magnetization
augmentation part 9.2817953 magnetization
Broyden mixing:
rms(total) = 0.30467E+00 rms(broyden)= 0.29934E+00
rms(prec ) = 0.32784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0291
2.4101 1.6321 1.6321 0.9762 0.9762 0.8365 0.5367 0.5367 0.3770 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37148.45193790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87825013
PAW double counting = 34572.70106342 -33903.10364423
entropy T*S EENTRO = -0.06495397
eigenvalues EBANDS = -2590.39461859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17011877 eV
energy without entropy = -444.10516480 energy(sigma->0) = -444.14846745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2005014E-01 (-0.5378834E-02)
number of electron 325.9999771 magnetization
augmentation part 9.0982577 magnetization
Broyden mixing:
rms(total) = 0.15554E+00 rms(broyden)= 0.15224E+00
rms(prec ) = 0.16655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
2.5358 1.7295 1.7295 0.9723 0.9723 0.8308 0.8308 0.5217 0.5217 0.3773
0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37152.73815297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14296010
PAW double counting = 34801.65504555 -34132.11620075
entropy T*S EENTRO = -0.01790219
eigenvalues EBANDS = -2586.38164102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19016891 eV
energy without entropy = -444.17226673 energy(sigma->0) = -444.18420152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7351317E-02 (-0.1607225E-02)
number of electron 325.9999763 magnetization
augmentation part 9.1940548 magnetization
Broyden mixing:
rms(total) = 0.10428E+00 rms(broyden)= 0.10260E+00
rms(prec ) = 0.11411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
2.3633 2.3633 1.2294 1.2294 1.0964 1.0964 0.5430 0.5430 0.6385 0.6385
0.3777 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37155.82735598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20506902
PAW double counting = 34834.35550435 -34164.78591895
entropy T*S EENTRO = -0.05077481
eigenvalues EBANDS = -2583.34506357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18281759 eV
energy without entropy = -444.13204279 energy(sigma->0) = -444.16589266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8061892E-02 (-0.6565900E-03)
number of electron 325.9999761 magnetization
augmentation part 9.2168710 magnetization
Broyden mixing:
rms(total) = 0.14771E+00 rms(broyden)= 0.14748E+00
rms(prec ) = 0.16344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0533
2.4481 2.2038 1.3970 1.2535 1.2535 0.9476 0.9476 0.7120 0.7120 0.5313
0.5313 0.3775 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37156.28854693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19441275
PAW double counting = 34800.46051420 -34130.86907697
entropy T*S EENTRO = -0.05583053
eigenvalues EBANDS = -2582.89807436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19087949 eV
energy without entropy = -444.13504895 energy(sigma->0) = -444.17226931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.7529855E-02 (-0.9017681E-03)
number of electron 325.9999769 magnetization
augmentation part 9.1177149 magnetization
Broyden mixing:
rms(total) = 0.84760E-01 rms(broyden)= 0.81897E-01
rms(prec ) = 0.90196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.6179 2.6179 1.6390 1.2288 1.2288 1.0854 1.0854 0.7554 0.6642 0.6642
0.5293 0.5293 0.3775 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37156.76029376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28355648
PAW double counting = 34860.42317532 -34190.85936125
entropy T*S EENTRO = -0.02120233
eigenvalues EBANDS = -2582.51494646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18334963 eV
energy without entropy = -444.16214730 energy(sigma->0) = -444.17628219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3540378E-02 (-0.2830640E-03)
number of electron 325.9999767 magnetization
augmentation part 9.1406171 magnetization
Broyden mixing:
rms(total) = 0.25380E-01 rms(broyden)= 0.25328E-01
rms(prec ) = 0.27901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
2.9211 2.1791 1.4916 1.4916 1.1818 1.1818 1.0492 0.8345 0.8345 0.6909
0.6909 0.5278 0.5278 0.3775 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37157.71074428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28834359
PAW double counting = 34851.83835371 -34182.27427718
entropy T*S EENTRO = -0.03035353
eigenvalues EBANDS = -2581.56393468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18689001 eV
energy without entropy = -444.15653648 energy(sigma->0) = -444.17677216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1374834E-02 (-0.5994560E-04)
number of electron 325.9999766 magnetization
augmentation part 9.1484704 magnetization
Broyden mixing:
rms(total) = 0.72504E-02 rms(broyden)= 0.69003E-02
rms(prec ) = 0.79414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0950
2.9807 2.3978 1.4803 1.4803 1.2885 1.2885 0.9180 0.9180 0.8032 0.8032
0.6741 0.6741 0.5291 0.5291 0.3775 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37158.16872592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29593145
PAW double counting = 34856.55021582 -34186.98593641
entropy T*S EENTRO = -0.03357731
eigenvalues EBANDS = -2581.11189484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18826484 eV
energy without entropy = -444.15468754 energy(sigma->0) = -444.17707241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1756917E-02 (-0.2191229E-04)
number of electron 325.9999766 magnetization
augmentation part 9.1563662 magnetization
Broyden mixing:
rms(total) = 0.11710E-01 rms(broyden)= 0.11509E-01
rms(prec ) = 0.13123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
3.0577 2.3769 2.3769 1.4367 1.4367 1.1827 1.1827 0.9133 0.9133 0.8184
0.8184 0.6754 0.6754 0.3775 0.3775 0.5287 0.5287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37158.55890572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29140803
PAW double counting = 34853.61778957 -34184.05517957
entropy T*S EENTRO = -0.03627774
eigenvalues EBANDS = -2580.71457869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19002176 eV
energy without entropy = -444.15374402 energy(sigma->0) = -444.17792918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1645847E-02 (-0.2762484E-04)
number of electron 325.9999766 magnetization
augmentation part 9.1594161 magnetization
Broyden mixing:
rms(total) = 0.18662E-01 rms(broyden)= 0.18628E-01
rms(prec ) = 0.20685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
3.1602 3.1602 2.5079 1.3001 1.3001 1.2486 1.2486 1.0052 0.9517 0.9517
0.8202 0.8202 0.6721 0.6721 0.3775 0.3775 0.5288 0.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37159.30178215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30225660
PAW double counting = 34853.20678802 -34183.65075999
entropy T*S EENTRO = -0.03723417
eigenvalues EBANDS = -2579.97665828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19166761 eV
energy without entropy = -444.15443343 energy(sigma->0) = -444.17925622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4783212E-03 (-0.1402092E-04)
number of electron 325.9999766 magnetization
augmentation part 9.1524390 magnetization
Broyden mixing:
rms(total) = 0.35802E-02 rms(broyden)= 0.32527E-02
rms(prec ) = 0.35711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
4.5687 2.6980 2.3435 1.4316 1.4316 1.4623 1.0978 1.0978 1.0076 0.9408
0.9408 0.7844 0.7844 0.6701 0.6701 0.3775 0.3775 0.5288 0.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37159.74178784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31067397
PAW double counting = 34856.45518073 -34186.90324475
entropy T*S EENTRO = -0.03451078
eigenvalues EBANDS = -2579.54417962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19214593 eV
energy without entropy = -444.15763515 energy(sigma->0) = -444.18064233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.5727857E-03 (-0.8504840E-05)
number of electron 325.9999766 magnetization
augmentation part 9.1489086 magnetization
Broyden mixing:
rms(total) = 0.55341E-02 rms(broyden)= 0.54388E-02
rms(prec ) = 0.59627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
4.7490 2.9330 2.3684 1.5732 1.3581 1.3581 1.1504 1.1504 1.2169 1.2169
0.9019 0.9019 0.8150 0.8150 0.6703 0.6703 0.3775 0.3775 0.5288 0.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37160.02090762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31597401
PAW double counting = 34862.21896423 -34192.66748724
entropy T*S EENTRO = -0.03335076
eigenvalues EBANDS = -2579.27163370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19271871 eV
energy without entropy = -444.15936796 energy(sigma->0) = -444.18160179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1705186E-03 (-0.4033496E-05)
number of electron 325.9999766 magnetization
augmentation part 9.1492854 magnetization
Broyden mixing:
rms(total) = 0.45215E-02 rms(broyden)= 0.45192E-02
rms(prec ) = 0.49705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
5.6423 3.0703 2.2028 2.2028 1.3116 1.3116 1.1093 1.1093 1.2445 1.2445
0.9577 0.9577 0.5288 0.5288 0.3775 0.3775 0.6713 0.6713 0.8387 0.7826
0.7826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37160.05110369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31192915
PAW double counting = 34861.67620224 -34192.12305952
entropy T*S EENTRO = -0.03347219
eigenvalues EBANDS = -2579.23910757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19288923 eV
energy without entropy = -444.15941704 energy(sigma->0) = -444.18173183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.6712347E-04 (-0.8986042E-06)
number of electron 325.9999766 magnetization
augmentation part 9.1491576 magnetization
Broyden mixing:
rms(total) = 0.47943E-02 rms(broyden)= 0.47936E-02
rms(prec ) = 0.52986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
6.2708 2.9732 2.4893 2.4893 1.3471 1.3471 1.0523 1.0523 1.1837 1.1837
1.0778 1.0778 0.5288 0.5288 0.3775 0.3775 0.6709 0.6709 0.8357 0.8357
0.8108 0.8108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37160.09889623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31142185
PAW double counting = 34861.28148759 -34191.72730857
entropy T*S EENTRO = -0.03339567
eigenvalues EBANDS = -2579.19198769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19295635 eV
energy without entropy = -444.15956068 energy(sigma->0) = -444.18182446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.2271271E-04 (-0.8116121E-06)
number of electron 325.9999766 magnetization
augmentation part 9.1510250 magnetization
Broyden mixing:
rms(total) = 0.75348E-03 rms(broyden)= 0.61855E-03
rms(prec ) = 0.67240E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
6.5908 3.0280 2.4974 2.4974 1.4483 1.4483 1.1140 1.1140 1.2216 1.2216
1.0681 1.0681 0.5288 0.5288 0.3775 0.3775 0.6709 0.6709 0.9228 0.9228
0.7713 0.7713 0.7823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37160.12694053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31004922
PAW double counting = 34860.41403260 -34190.85857138
entropy T*S EENTRO = -0.03412395
eigenvalues EBANDS = -2579.16314739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19297907 eV
energy without entropy = -444.15885512 energy(sigma->0) = -444.18160442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4218371E-04 (-0.4484117E-06)
number of electron 325.9999766 magnetization
augmentation part 9.1520912 magnetization
Broyden mixing:
rms(total) = 0.20388E-02 rms(broyden)= 0.20130E-02
rms(prec ) = 0.22242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
7.0045 2.8822 2.6490 2.0571 2.0571 1.4859 1.4859 1.1204 1.1204 1.0273
1.0273 0.5288 0.5288 0.3775 0.3775 1.0456 1.0456 0.6708 0.6708 1.0171
0.8791 0.8791 0.7951 0.7951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37160.14995475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30933601
PAW double counting = 34859.62895591 -34190.07319508
entropy T*S EENTRO = -0.03451453
eigenvalues EBANDS = -2579.13937118
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19302125 eV
energy without entropy = -444.15850672 energy(sigma->0) = -444.18151641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1327574E-04 (-0.1595210E-06)
number of electron 325.9999766 magnetization
augmentation part 9.1514462 magnetization
Broyden mixing:
rms(total) = 0.49292E-03 rms(broyden)= 0.48305E-03
rms(prec ) = 0.53553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
7.2177 3.0276 2.4227 2.4227 2.3592 1.4947 1.4947 1.1220 1.1220 1.2017
1.2017 1.0318 1.0318 0.5288 0.5288 0.3775 0.3775 0.6708 0.6708 0.9084
0.9084 0.8812 0.7847 0.7847 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37160.16592554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30975762
PAW double counting = 34859.68600473 -34190.13046548
entropy T*S EENTRO = -0.03424897
eigenvalues EBANDS = -2579.12387924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19303453 eV
energy without entropy = -444.15878556 energy(sigma->0) = -444.18161820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1680549E-04 (-0.1065944E-06)
number of electron 325.9999766 magnetization
augmentation part 9.1512418 magnetization
Broyden mixing:
rms(total) = 0.18694E-03 rms(broyden)= 0.17387E-03
rms(prec ) = 0.19207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
7.3759 3.3355 2.5194 2.2146 2.2146 1.4702 1.4702 1.4588 1.4588 1.1337
1.1337 1.0087 1.0087 0.5288 0.5288 0.3775 0.3775 1.0087 1.0087 0.6708
0.6708 0.8729 0.8729 0.7974 0.7974 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37160.17493440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30957802
PAW double counting = 34859.29020707 -34189.73470639
entropy T*S EENTRO = -0.03416598
eigenvalues EBANDS = -2579.11475201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19305133 eV
energy without entropy = -444.15888536 energy(sigma->0) = -444.18166267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8050738E-05 (-0.4013397E-07)
number of electron 325.9999766 magnetization
augmentation part 9.1512418 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22453.38384815
-Hartree energ DENC = -37160.17721299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30937001
PAW double counting = 34858.98018290 -34189.42460882
entropy T*S EENTRO = -0.03410622
eigenvalues EBANDS = -2579.11240663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19305938 eV
energy without entropy = -444.15895317 energy(sigma->0) = -444.18169064
--------------------------------------------------------------------------------------------------------
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 -89.7347 2 -89.7625 3 -89.7327 4 -89.7334 5 -89.8588
6 -89.8729 7 -89.5940 8 -90.0758 9 -89.5941 10 -90.0698
11 -90.3415 12 -89.7013 13 -89.7380 14 -89.7123 15 -89.7878
16 -89.8478 17 -89.8434 18 -89.7114 19 -90.0676 20 -89.7251
21 -90.0780 22 -89.7301 23 -89.7739 24 -89.7336 25 -89.7356
26 -89.9665 27 -89.8641 28 -89.5670 29 -90.0802 30 -89.5958
31 -90.0682 32 -89.7075 33 -89.7377 34 -89.7078 35 -89.7788
36 -89.7907 37 -89.9313 38 -89.7280 39 -90.0652 40 -89.7357
41 -90.0754 42 -90.2510 43 -76.5521 44 -76.6718 45 -76.8620
46 -76.8642 47 -76.6031 48 -76.3904 49 -76.8628 50 -76.8643
51 -76.3611 52 -76.6398 53 -76.8553 54 -76.8617 55 -76.6479
56 -76.4846 57 -76.8646 58 -76.8580 59 -39.8619 60 -40.1668
61 -40.1991 62 -39.8231 63 -40.3060 64 -40.1970 65 -40.1700
66 -40.1483 67 -39.7988 68 -40.1747 69 -40.1963 70 -39.8094
71 -40.1974 72 -40.1655 73 -37.6027 74 -67.9224 75 -80.5638
76 -80.3620 77 -80.3611 78 -80.8565 79 -79.3249 80 -78.8267
E-fermi : -0.7670 XC(G=0): -5.5524 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1283 2.00000
2 -24.9103 2.00000
3 -24.4197 2.00000
4 -24.3433 2.00000
5 -22.9410 2.00000
6 -21.6006 2.00000
7 -21.5574 2.00000
8 -21.4533 2.00000
9 -21.0698 2.00000
10 -21.0692 2.00000
11 -21.0661 2.00000
12 -21.0636 2.00000
13 -20.8803 2.00000
14 -20.8500 2.00000
15 -20.7223 2.00000
16 -20.6954 2.00000
17 -20.6300 2.00000
18 -20.6290 2.00000
19 -20.6141 2.00000
20 -20.5690 2.00000
21 -20.5326 2.00000
22 -20.3007 2.00000
23 -15.9330 2.00000
24 -12.2387 2.00000
25 -11.5645 2.00000
26 -11.2424 2.00000
27 -11.1638 2.00000
28 -10.8252 2.00000
29 -10.8172 2.00000
30 -10.6131 2.00000
31 -10.5021 2.00000
32 -10.3196 2.00000
33 -10.2899 2.00000
34 -10.1957 2.00000
35 -10.1796 2.00000
36 -10.0951 2.00000
37 -10.0709 2.00000
38 -9.9589 2.00000
39 -9.9323 2.00000
40 -9.9128 2.00000
41 -9.5988 2.00000
42 -9.5592 2.00000
43 -9.5137 2.00000
44 -9.5013 2.00000
45 -9.3732 2.00000
46 -9.2304 2.00000
47 -9.1531 2.00000
48 -9.0463 2.00000
49 -8.9569 2.00000
50 -8.7574 2.00000
51 -8.7204 2.00000
52 -8.5848 2.00000
53 -8.5506 2.00000
54 -8.3458 2.00000
55 -8.2132 2.00000
56 -8.0175 2.00000
57 -7.9442 2.00000
58 -7.8354 2.00000
59 -7.6911 2.00000
60 -7.6710 2.00000
61 -7.5629 2.00000
62 -7.5221 2.00000
63 -7.4559 2.00000
64 -7.4258 2.00000
65 -7.0261 2.00000
66 -6.9532 2.00000
67 -6.9171 2.00000
68 -6.8844 2.00000
69 -6.8478 2.00000
70 -6.7911 2.00000
71 -6.7690 2.00000
72 -6.7215 2.00000
73 -6.6595 2.00000
74 -6.6548 2.00000
75 -6.5766 2.00000
76 -6.5291 2.00000
77 -6.4009 2.00000
78 -6.2620 2.00000
79 -6.1854 2.00000
80 -6.1214 2.00000
81 -5.8895 2.00000
82 -5.7390 2.00000
83 -5.6811 2.00000
84 -5.6198 2.00000
85 -5.6092 2.00000
86 -5.5884 2.00000
87 -5.5220 2.00000
88 -5.5096 2.00000
89 -5.4469 2.00000
90 -5.3857 2.00000
91 -5.3389 2.00000
92 -5.2341 2.00000
93 -5.2201 2.00000
94 -5.0706 2.00000
95 -5.0073 2.00000
96 -4.9386 2.00000
97 -4.8898 2.00000
98 -4.8856 2.00000
99 -4.8639 2.00000
100 -4.8009 2.00000
101 -4.7413 2.00000
102 -4.6565 2.00000
103 -4.6406 2.00000
104 -4.5928 2.00000
105 -4.5762 2.00000
106 -4.5686 2.00000
107 -4.5234 2.00000
108 -4.5157 2.00000
109 -4.4508 2.00000
110 -4.4120 2.00000
111 -4.3944 2.00000
112 -4.3658 2.00000
113 -4.3181 2.00000
114 -4.2937 2.00000
115 -4.2828 2.00000
116 -4.2530 2.00000
117 -4.1254 2.00000
118 -4.0819 2.00000
119 -4.0002 2.00000
120 -3.9938 2.00000
121 -3.9570 2.00000
122 -3.9520 2.00000
123 -3.8769 2.00000
124 -3.6433 2.00000
125 -3.6138 2.00000
126 -3.6000 2.00000
127 -3.5806 2.00000
128 -3.4900 2.00000
129 -3.4259 2.00000
130 -3.4193 2.00000
131 -3.3804 2.00000
132 -3.3618 2.00000
133 -3.3311 2.00000
134 -3.3283 2.00000
135 -3.1113 2.00000
136 -3.0636 2.00000
137 -3.0248 2.00000
138 -2.5374 2.00000
139 -2.5128 2.00000
140 -2.4353 2.00000
141 -2.3396 2.00000
142 -2.2886 2.00000
143 -2.2095 2.00000
144 -2.2064 2.00000
145 -2.1962 2.00000
146 -2.1716 2.00000
147 -2.1295 2.00000
148 -2.1225 2.00000
149 -2.1045 2.00000
150 -2.0497 2.00000
151 -2.0006 2.00000
152 -1.9492 2.00000
153 -1.9031 2.00000
154 -1.8454 2.00000
155 -1.8277 2.00000
156 -1.6973 2.00000
157 -1.6475 2.00000
158 -1.5720 2.00000
159 -1.5308 2.00000
160 -1.3343 2.00045
161 -1.0894 2.04502
162 -0.8609 1.70570
163 -0.7179 0.59777
164 -0.5375 -0.06888
165 0.4291 -0.00000
166 0.7456 -0.00000
167 0.7512 -0.00000
168 0.8226 -0.00000
169 0.8240 -0.00000
170 0.8308 -0.00000
171 1.0000 -0.00000
172 1.0253 -0.00000
173 1.0619 -0.00000
174 1.1132 -0.00000
175 1.1731 -0.00000
176 1.3224 -0.00000
177 1.3390 -0.00000
178 1.4848 -0.00000
179 1.6656 -0.00000
180 1.6949 -0.00000
181 1.8098 -0.00000
182 1.8149 -0.00000
183 2.1805 -0.00000
184 2.1915 -0.00000
185 2.2635 -0.00000
186 2.3391 -0.00000
187 2.3519 -0.00000
188 2.3918 -0.00000
189 2.5103 -0.00000
190 2.5586 -0.00000
191 2.5816 -0.00000
192 2.6081 -0.00000
193 2.6316 -0.00000
194 2.6683 -0.00000
195 2.6756 -0.00000
196 2.9237 -0.00000
197 2.9312 -0.00000
198 2.9981 -0.00000
199 3.0923 -0.00000
200 3.2635 -0.00000
201 3.2918 -0.00000
202 3.3019 -0.00000
203 3.3097 -0.00000
204 3.3226 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1272 2.00000
2 -24.9103 2.00000
3 -24.4190 2.00000
4 -24.3428 2.00000
5 -22.9406 2.00000
6 -21.4436 2.00000
7 -21.4417 2.00000
8 -21.4105 2.00000
9 -21.4086 2.00000
10 -21.2901 2.00000
11 -21.2692 2.00000
12 -20.7505 2.00000
13 -20.7488 2.00000
14 -20.7108 2.00000
15 -20.7081 2.00000
16 -20.7080 2.00000
17 -20.6945 2.00000
18 -20.6618 2.00000
19 -20.5990 2.00000
20 -20.5355 2.00000
21 -20.4699 2.00000
22 -20.4455 2.00000
23 -15.9324 2.00000
24 -11.7124 2.00000
25 -11.7034 2.00000
26 -11.0982 2.00000
27 -11.0706 2.00000
28 -10.8639 2.00000
29 -10.8189 2.00000
30 -10.7071 2.00000
31 -10.6940 2.00000
32 -10.6249 2.00000
33 -10.5096 2.00000
34 -10.4435 2.00000
35 -10.3907 2.00000
36 -10.2304 2.00000
37 -10.1837 2.00000
38 -10.1651 2.00000
39 -10.1203 2.00000
40 -9.6351 2.00000
41 -9.6065 2.00000
42 -9.5541 2.00000
43 -9.4792 2.00000
44 -9.4385 2.00000
45 -9.3470 2.00000
46 -9.2811 2.00000
47 -9.2781 2.00000
48 -9.2132 2.00000
49 -9.1677 2.00000
50 -8.5812 2.00000
51 -8.5479 2.00000
52 -8.5281 2.00000
53 -8.3347 2.00000
54 -8.3286 2.00000
55 -8.2512 2.00000
56 -8.1595 2.00000
57 -7.9363 2.00000
58 -7.8259 2.00000
59 -7.6620 2.00000
60 -7.4302 2.00000
61 -7.4211 2.00000
62 -7.3591 2.00000
63 -7.3409 2.00000
64 -7.2292 2.00000
65 -7.2133 2.00000
66 -6.9530 2.00000
67 -6.8739 2.00000
68 -6.7705 2.00000
69 -6.7444 2.00000
70 -6.6516 2.00000
71 -6.5789 2.00000
72 -6.5157 2.00000
73 -6.4945 2.00000
74 -6.3916 2.00000
75 -6.2497 2.00000
76 -5.9795 2.00000
77 -5.9112 2.00000
78 -5.8666 2.00000
79 -5.8261 2.00000
80 -5.7781 2.00000
81 -5.7408 2.00000
82 -5.7012 2.00000
83 -5.6229 2.00000
84 -5.5452 2.00000
85 -5.5221 2.00000
86 -5.4553 2.00000
87 -5.3950 2.00000
88 -5.3415 2.00000
89 -5.3401 2.00000
90 -5.3168 2.00000
91 -5.2734 2.00000
92 -5.2606 2.00000
93 -5.2208 2.00000
94 -5.1602 2.00000
95 -5.1074 2.00000
96 -5.0719 2.00000
97 -5.0207 2.00000
98 -4.8876 2.00000
99 -4.8742 2.00000
100 -4.8530 2.00000
101 -4.8336 2.00000
102 -4.7869 2.00000
103 -4.7787 2.00000
104 -4.7596 2.00000
105 -4.6961 2.00000
106 -4.6425 2.00000
107 -4.5643 2.00000
108 -4.5478 2.00000
109 -4.5149 2.00000
110 -4.4332 2.00000
111 -4.4255 2.00000
112 -4.3986 2.00000
113 -4.3579 2.00000
114 -4.3399 2.00000
115 -4.2371 2.00000
116 -4.2114 2.00000
117 -4.1819 2.00000
118 -4.1562 2.00000
119 -4.0903 2.00000
120 -4.0645 2.00000
121 -3.9583 2.00000
122 -3.9385 2.00000
123 -3.8534 2.00000
124 -3.8224 2.00000
125 -3.7835 2.00000
126 -3.7241 2.00000
127 -3.7095 2.00000
128 -3.6894 2.00000
129 -3.5684 2.00000
130 -3.5215 2.00000
131 -3.4264 2.00000
132 -3.3449 2.00000
133 -3.3110 2.00000
134 -3.2459 2.00000
135 -3.2160 2.00000
136 -3.1524 2.00000
137 -3.1389 2.00000
138 -3.0728 2.00000
139 -2.9798 2.00000
140 -2.9612 2.00000
141 -2.9485 2.00000
142 -2.9050 2.00000
143 -2.7836 2.00000
144 -2.7502 2.00000
145 -2.5821 2.00000
146 -2.5031 2.00000
147 -2.2843 2.00000
148 -2.2174 2.00000
149 -2.2137 2.00000
150 -2.0982 2.00000
151 -2.0961 2.00000
152 -2.0483 2.00000
153 -2.0363 2.00000
154 -1.9255 2.00000
155 -1.9220 2.00000
156 -1.9005 2.00000
157 -1.8094 2.00000
158 -1.8018 2.00000
159 -1.7447 2.00000
160 -1.7297 2.00000
161 -1.6276 2.00000
162 -1.5841 2.00000
163 -1.5288 2.00000
164 -0.7168 0.58959
165 0.4897 -0.00000
166 0.4984 -0.00000
167 0.9627 -0.00000
168 0.9646 -0.00000
169 1.6537 -0.00000
170 1.6843 -0.00000
171 1.7299 -0.00000
172 1.7345 -0.00000
173 1.7513 -0.00000
174 1.7673 -0.00000
175 1.9055 -0.00000
176 1.9146 -0.00000
177 2.1042 -0.00000
178 2.1168 -0.00000
179 2.3136 -0.00000
180 2.3173 -0.00000
181 2.3741 -0.00000
182 2.3899 -0.00000
183 2.4824 -0.00000
184 2.4903 -0.00000
185 2.4984 -0.00000
186 2.5126 -0.00000
187 2.5301 -0.00000
188 2.5380 -0.00000
189 2.7171 -0.00000
190 2.7218 -0.00000
191 2.7519 -0.00000
192 2.7647 -0.00000
193 2.9242 -0.00000
194 2.9500 -0.00000
195 3.4468 -0.00000
196 3.4568 -0.00000
197 3.5354 -0.00000
198 3.5457 -0.00000
199 3.6084 -0.00000
200 3.6157 -0.00000
201 3.6347 -0.00000
202 3.6403 -0.00000
203 3.7370 -0.00000
204 3.7508 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1277 2.00000
2 -24.9098 2.00000
3 -24.4194 2.00000
4 -24.3430 2.00000
5 -22.9406 2.00000
6 -21.5838 2.00000
7 -21.5750 2.00000
8 -21.4530 2.00000
9 -21.0694 2.00000
10 -21.0687 2.00000
11 -21.0665 2.00000
12 -21.0638 2.00000
13 -20.8802 2.00000
14 -20.8500 2.00000
15 -20.7268 2.00000
16 -20.6948 2.00000
17 -20.6287 2.00000
18 -20.6122 2.00000
19 -20.6079 2.00000
20 -20.5893 2.00000
21 -20.5272 2.00000
22 -20.3030 2.00000
23 -15.9329 2.00000
24 -11.9888 2.00000
25 -11.9594 2.00000
26 -11.3517 2.00000
27 -11.3161 2.00000
28 -10.7160 2.00000
29 -10.6614 2.00000
30 -10.3424 2.00000
31 -10.2546 2.00000
32 -10.2163 2.00000
33 -10.2133 2.00000
34 -10.1446 2.00000
35 -10.0787 2.00000
36 -10.0463 2.00000
37 -10.0297 2.00000
38 -10.0064 2.00000
39 -9.9672 2.00000
40 -9.9429 2.00000
41 -9.9224 2.00000
42 -9.6182 2.00000
43 -9.5807 2.00000
44 -9.5338 2.00000
45 -9.5228 2.00000
46 -9.2302 2.00000
47 -9.2108 2.00000
48 -9.1683 2.00000
49 -9.1086 2.00000
50 -8.7239 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28391.30727-33851.65725 27913.66828 137.63767 -127.11848 -93.73510
Hartree 32829.84914-27568.80755 31899.33353 116.04469 -131.16322 -65.71781
E(xc) -1327.80777 -1329.23395 -1327.29091 0.15237 -0.03860 -0.14490
Local -65473.75386 57144.62197-64038.20040 -268.64960 265.58859 142.56358
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augment -24.74550 -18.37363 -26.57322 1.66651 -1.57447 4.09215
Kinetic 4561.91945 4552.89856 4503.79119 16.10974 -9.87303 10.36071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1736499 -17.7961586 -19.8920327 -0.0646447 -1.2379017 -1.1386531
in kB -3.1793078 -13.5563519 -15.1528990 -0.0492436 -0.9429805 -0.8673772
external PRESSURE = -10.6295196 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 0.620E+03 0.502E+02 -.496E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.631E+01 -.197E-04 -.147E-02 0.290E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.566E+02 0.239E+02 0.209E+02 -.653E+01 -.326E-04 -.185E-02 -.520E-03
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0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.570E+02 0.239E+02 0.209E+02 0.644E+01 -.281E-04 -.219E-02 -.556E-04
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.206E+02 -.597E+01 -.290E-04 -.178E-02 0.264E-03
0.431E+02 -.312E+03 0.456E+02 -.699E+02 0.312E+03 -.234E+02 0.268E+02 0.240E+00 -.223E+02 -.254E-04 0.391E-02 0.753E-03
-.465E+02 -.444E+03 -.246E+02 0.687E+02 0.466E+03 0.306E+02 -.221E+02 -.214E+02 -.598E+01 -.108E-03 0.333E-02 -.181E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.624E+01 -.408E-04 -.147E-02 0.292E-03
0.262E+02 0.622E+03 -.499E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.650E+01 -.312E-04 -.186E-02 -.521E-03
-.455E+02 -.449E+03 0.585E+01 0.679E+02 0.470E+03 -.122E+02 -.224E+02 -.208E+02 0.633E+01 -.103E-03 0.290E-02 0.106E-03
-.648E+01 -.202E+03 -.101E+02 0.566E+01 0.197E+03 -.764E+01 0.786E+00 0.463E+01 0.177E+02 -.334E-04 0.394E-02 -.765E-03
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.572E+02 0.238E+02 0.209E+02 0.644E+01 -.482E-04 -.218E-02 -.561E-04
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.603E+01 -.203E-04 -.179E-02 0.273E-03
0.398E+02 -.849E+02 0.311E+02 -.449E+02 0.857E+02 -.356E+02 0.508E+01 -.857E+00 0.449E+01 0.266E-04 0.471E-03 0.112E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.818E+00 -.466E+01 -.115E-04 -.253E-03 0.476E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.859E+00 0.470E+01 -.218E-05 -.320E-03 -.672E-04
0.421E+02 -.859E+02 -.291E+02 -.473E+02 0.870E+02 0.335E+02 0.515E+01 -.110E+01 -.444E+01 0.464E-05 0.487E-03 0.196E-04
0.516E+02 -.115E+03 -.584E+01 -.580E+02 0.121E+03 0.399E+01 0.621E+01 -.524E+01 0.184E+01 -.504E-05 0.684E-03 -.120E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.854E+00 -.470E+01 -.138E-04 -.335E-03 -.552E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.852E+00 0.465E+01 0.404E-05 -.270E-03 0.542E-04
-.322E+02 -.118E+03 0.250E+02 0.375E+02 0.124E+03 -.255E+02 -.534E+01 -.596E+01 0.388E+00 0.620E-04 0.838E-03 0.957E-04
0.377E+02 -.822E+02 0.291E+02 -.428E+02 0.831E+02 -.334E+02 0.514E+01 -.899E+00 0.439E+01 0.234E-04 0.520E-03 0.878E-05
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.835E+00 -.467E+01 0.123E-04 -.258E-03 0.646E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.855E+00 0.470E+01 0.394E-05 -.322E-03 -.746E-04
0.348E+02 -.853E+02 -.333E+02 -.399E+02 0.863E+02 0.377E+02 0.505E+01 -.100E+01 -.443E+01 -.262E-04 0.490E-03 0.128E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.849E+00 -.470E+01 -.147E-05 -.339E-03 -.471E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.832E+00 0.466E+01 0.921E-05 -.272E-03 0.470E-04
0.200E+02 -.128E+03 -.239E+02 -.203E+02 0.132E+03 0.241E+02 0.415E+00 -.519E+01 -.384E+00 0.467E-03 0.218E-02 -.610E-03
0.256E+02 -.475E+03 -.366E+02 -.266E+02 0.475E+03 0.376E+02 0.919E+00 -.584E+00 -.805E+00 0.789E-03 0.716E-02 -.118E-02
-.212E+03 -.755E+03 -.572E+02 0.253E+03 0.770E+03 0.495E+02 -.413E+02 -.144E+02 0.761E+01 -.111E-02 0.592E-02 -.159E-02
-.225E+02 -.755E+03 0.342E+03 0.298E+02 0.774E+03 -.385E+03 -.711E+01 -.192E+02 0.435E+02 0.147E-02 0.635E-02 0.254E-02
0.434E+02 -.786E+03 -.331E+03 -.521E+02 0.803E+03 0.374E+03 0.870E+01 -.169E+02 -.434E+02 -.251E-03 0.529E-02 -.186E-02
0.198E+03 -.742E+03 0.469E+02 -.238E+03 0.754E+03 -.404E+02 0.391E+02 -.122E+02 -.652E+01 0.664E-03 0.564E-02 0.619E-03
0.116E+03 -.841E+03 -.170E+03 -.120E+03 0.855E+03 0.176E+03 0.398E+01 -.137E+02 -.589E+01 0.590E-02 -.585E-03 -.792E-02
-.179E+03 -.734E+03 0.261E+03 0.185E+03 0.734E+03 -.269E+03 -.616E+01 0.763E+00 0.856E+01 -.557E-02 0.516E-02 0.877E-02
-----------------------------------------------------------------------------------------------
-.670E+02 0.148E+02 0.116E+02 0.000E+00 -.102E-11 0.568E-13 0.670E+02 -.149E+02 -.116E+02 0.229E-02 0.537E-01 -.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50137 7.77801 0.68315 0.000915 0.013407 -0.001487
6.50527 9.75544 4.82058 -0.005089 0.003587 -0.001842
0.75386 7.77587 2.09132 0.000084 0.006000 0.007978
0.75614 9.70574 3.44529 -0.005120 0.010423 0.008033
6.55817 13.70389 4.73078 0.001044 0.026374 0.037287
0.79325 13.61427 3.33472 0.019283 0.004058 -0.010299
6.51424 11.61999 0.70122 -0.003593 -0.013467 0.013364
6.47593 5.80835 4.79160 0.001153 -0.002905 0.001200
0.76396 11.61295 2.09370 -0.007726 -0.022177 -0.010738
0.72763 5.78910 3.40258 0.002645 -0.000504 0.001104
2.54982 16.64215 5.73148 -0.033965 0.065177 0.054325
6.50455 7.79246 6.11860 0.003501 0.004569 0.001487
6.50743 9.71818 10.17715 0.008448 0.014176 -0.001534
0.75790 7.80628 7.51897 0.000781 0.003177 0.000952
0.76264 9.78906 8.80326 -0.005295 -0.012002 0.003729
6.51488 13.61652 10.28029 -0.003679 -0.002177 0.038519
0.77641 13.71760 8.92899 0.003069 0.106441 -0.038977
6.51503 11.75251 6.09773 -0.005479 -0.008851 -0.006374
6.47569 5.78743 10.21584 0.003013 -0.001498 -0.003279
0.75994 11.78791 7.51423 -0.006434 -0.036550 -0.006680
0.72919 5.80969 8.83107 0.001872 0.006242 -0.004785
2.66947 7.77706 0.68329 -0.001596 -0.000455 -0.001485
2.67267 9.76054 4.81953 0.005489 -0.025856 -0.023584
4.58516 7.77705 2.09062 -0.000728 0.016337 0.012272
4.59015 9.70768 3.44490 0.005558 0.026897 0.001574
2.71571 13.67757 4.70336 -0.003741 -0.111855 -0.048060
4.64612 13.63567 3.34523 -0.020037 0.002833 0.011683
2.68454 11.60678 0.72078 0.011575 -0.029621 0.030546
2.64410 5.80433 4.79020 0.002826 0.007990 -0.000859
4.60624 11.62480 2.10267 0.017059 -0.010460 -0.016178
4.56011 5.79153 3.40292 -0.000665 -0.002074 0.001795
2.67149 7.79286 6.11478 -0.001968 -0.003659 0.003411
2.67758 9.71772 10.18171 -0.005329 -0.002070 -0.004395
4.58687 7.79872 7.51602 0.000418 -0.006400 -0.006046
4.59088 9.77286 8.80223 0.007660 -0.010800 0.010761
2.67375 13.59040 10.31091 0.051940 0.014800 0.025095
4.57603 13.66375 8.93198 0.044732 -0.064156 0.032206
2.67467 11.75233 6.10132 0.005526 -0.018807 -0.002087
2.64452 5.78659 10.21660 -0.001095 -0.004192 -0.001128
4.59428 11.75755 7.50285 0.006187 -0.016095 0.018968
4.55995 5.80673 8.83010 -0.001707 -0.002678 -0.001169
4.57406 16.68705 8.05390 -0.034396 0.052320 -0.018073
2.72049 15.01313 5.65730 0.029040 0.161502 0.041841
0.85392 14.93575 2.29461 -0.015818 -0.013003 0.010863
2.56015 4.50494 5.86417 0.002266 0.009681 0.001706
0.64193 4.47952 2.34082 0.004191 0.003889 0.001911
2.77957 14.91060 0.50805 -0.001050 -0.007560 0.010810
0.98279 15.17276 8.16402 0.023705 -0.243939 0.097971
2.55873 4.48052 0.44497 0.004122 0.000163 -0.000622
0.64456 4.52180 7.74348 0.003303 0.004185 0.002070
6.54029 15.03855 5.70698 -0.019480 -0.032743 -0.019078
4.70748 14.94420 2.29305 -0.003507 -0.004628 0.006622
6.39029 4.51048 5.86710 0.004147 -0.000655 0.000006
4.47582 4.48307 2.34014 0.003341 -0.001863 0.001428
6.60312 14.93443 0.48517 0.002568 0.015526 -0.002313
4.55718 15.04989 8.05810 -0.035776 0.083705 -0.047765
6.39103 4.48140 0.44413 0.002415 0.001371 -0.001004
4.47528 4.51630 7.74592 0.003567 -0.002490 0.000037
0.08948 15.02675 1.63932 -0.006444 0.010572 0.002040
7.15090 4.42656 6.51908 0.000457 -0.000859 -0.000283
1.40056 4.39060 1.68889 0.000170 -0.000653 0.001186
2.01138 15.03593 1.15047 -0.006876 0.006698 0.007800
0.23571 15.76192 7.95902 -0.191448 0.121656 -0.013855
7.14938 4.39314 1.09668 -0.000553 -0.001412 -0.000507
1.40622 4.43276 7.09326 -0.000054 0.000720 0.002118
7.21326 15.75050 5.63559 -0.035225 0.006555 -0.029907
3.93245 15.04085 1.64992 0.006707 0.005970 0.010574
3.32004 4.41884 6.51642 0.001069 0.004413 -0.000879
5.23406 4.39472 1.68764 0.000028 -0.002329 0.000338
5.83786 15.04692 1.13780 0.004390 -0.003508 -0.014677
3.31728 4.39297 1.09720 0.000440 -0.001670 0.000053
5.23632 4.43025 7.09459 0.001642 -0.000670 0.000453
3.37913 18.40158 7.04227 0.094493 -0.604794 -0.163533
3.46288 17.31743 6.96287 -0.092666 -0.016484 0.194032
6.11322 17.09533 7.80226 -0.020113 -0.044937 -0.036941
2.77851 17.21986 4.26140 0.151798 -0.048862 0.017218
4.29267 17.22134 9.53536 -0.001679 -0.048192 0.012339
0.96412 16.92134 5.94210 -0.092321 -0.033915 -0.036407
3.45539 19.86739 6.97648 0.234835 0.241419 -0.339411
4.43500 19.40925 5.57970 -0.112821 0.461642 0.176532
-----------------------------------------------------------------------------------
total drift: 0.031230 0.014391 -0.006018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1930593832 eV
energy without entropy= -444.1589531656 energy(sigma->0) = -444.18169064
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.705
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.165 1.793
6 0.710 0.926 0.152 1.788
7 0.726 0.937 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.628 0.951 0.478 2.058
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.710 0.925 0.152 1.787
17 0.705 0.923 0.163 1.792
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.704 0.921 0.171 1.796
27 0.711 0.922 0.152 1.785
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.932 0.153 1.796
37 0.704 0.922 0.173 1.799
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.953 0.483 2.064
43 1.236 2.974 0.005 4.216
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.246 2.941 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.004 0.000 0.136
74 0.962 2.254 0.007 3.223
75 1.472 3.753 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.230
78 1.471 3.757 0.005 5.233
79 1.499 3.574 0.003 5.076
80 1.503 3.548 0.002 5.052
--------------------------------------------------
tot 61.82 110.37 5.01 177.20
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 788.725
User time (sec): 786.785
System time (sec): 1.940
Elapsed time (sec): 788.876
Maximum memory used (kb): 1575180.
Average memory used (kb): N/A
Minor page faults: 169439
Major page faults: 0
Voluntary context switches: 9403