iterations/neb0_image06_iter35_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 16:04:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.538 0.307- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.320 0.656 0.522- 76 1.58 43 1.59 78 1.60 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.101 0.542 0.825- 48 1.67 16 2.34 36 2.34 20 2.40
18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.540 0.432- 43 1.67 27 2.34 6 2.35 38 2.39
27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.195- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.69 17 2.34 28 2.35 37 2.35
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.741- 77 1.58 75 1.59 56 1.60 74 1.80
43 0.357 0.595 0.517- 11 1.59 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.136 0.603 0.771- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.744- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.105- 47 1.01
63 0.058 0.623 0.716- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.945 0.621 0.524- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.752 0.654- 79 0.96
74 0.470 0.687 0.621- 80 1.50 11 1.76 42 1.80
75 0.797 0.679 0.719- 42 1.59
76 0.313 0.677 0.384- 11 1.58
77 0.546 0.681 0.871- 42 1.58
78 0.128 0.669 0.572- 11 1.60
79 0.432 0.789 0.665- 73 0.96
80 0.584 0.705 0.516- 74 1.50
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)
0.848970120 0.307570250 0.063069980
0.849506520 0.385196430 0.444119770
0.098903630 0.307311360 0.192395870
0.098867880 0.383459360 0.317908770
0.856708840 0.541110310 0.436541090
0.103268860 0.537578040 0.307330830
0.848319290 0.458846960 0.066310230
0.845326420 0.229682360 0.441983860
0.099527580 0.458574150 0.191626720
0.095147000 0.228929430 0.314016080
0.320192580 0.656398680 0.521583110
0.849379130 0.307925990 0.565116230
0.849330700 0.384226150 0.938840300
0.099145780 0.308764710 0.693843550
0.099933070 0.387092500 0.813383270
0.850201170 0.537303990 0.948508110
0.100617030 0.541923340 0.824884200
0.850848070 0.464055110 0.562094410
0.845358790 0.228922930 0.942446700
0.099734710 0.466004610 0.691660960
0.095487030 0.229942070 0.815090430
0.349062180 0.307558080 0.063182290
0.349458430 0.385108890 0.443395040
0.599069100 0.307685320 0.192423440
0.600040440 0.383625190 0.318514160
0.354396380 0.539622620 0.431921950
0.606794680 0.539451640 0.310346040
0.352034610 0.458821450 0.068040870
0.345175330 0.229448550 0.441806440
0.601361220 0.459686420 0.195421340
0.595316790 0.229279240 0.314062960
0.348756320 0.307756760 0.564921970
0.350255450 0.384376150 0.939507410
0.598998750 0.308291630 0.693208780
0.599668650 0.386346630 0.812624710
0.348676890 0.536679020 0.950889300
0.597672100 0.539357500 0.824833960
0.350281610 0.463992480 0.563165480
0.345424820 0.228909770 0.942613220
0.601009310 0.464637760 0.691258140
0.595315770 0.229625160 0.814942830
0.603948420 0.658936990 0.741206930
0.356748870 0.594592640 0.517337950
0.111816100 0.589960940 0.210966390
0.334396260 0.177965830 0.540709630
0.084064160 0.177126300 0.216012830
0.364253240 0.589158100 0.046397210
0.136118550 0.602721520 0.771176170
0.334211200 0.177261550 0.041020960
0.084410770 0.179167720 0.714251190
0.858169530 0.592984150 0.532775330
0.613853040 0.591152960 0.212463140
0.834169640 0.178272660 0.541070550
0.584450740 0.177515220 0.215943230
0.861926270 0.589909160 0.043913740
0.594171560 0.595938140 0.743776280
0.834342390 0.177291600 0.040886980
0.584268550 0.178679990 0.714570000
0.012426290 0.593466540 0.150084350
0.933363940 0.175154460 0.601320680
0.183062210 0.173748220 0.155826910
0.263361590 0.593574120 0.105472440
0.057829740 0.622791460 0.716458030
0.933283380 0.173879630 0.101127340
0.183889090 0.175644830 0.654351200
0.944777420 0.621070230 0.523531550
0.513906760 0.593994490 0.151539660
0.433474600 0.174720000 0.600983810
0.683391240 0.174075730 0.155724830
0.762839790 0.593914610 0.104612940
0.433221760 0.173945760 0.101221700
0.683603630 0.175390310 0.654461420
0.435043600 0.751875230 0.653803760
0.470395440 0.686862550 0.621340650
0.797279400 0.679103360 0.719260670
0.312668530 0.677356170 0.384294930
0.545561390 0.681277760 0.871429510
0.127538680 0.668787270 0.571928990
0.431981070 0.789294430 0.664874040
0.584280830 0.704792680 0.516288600
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)
0.84897012 0.30757025 0.06306998
0.84950652 0.38519643 0.44411977
0.09890363 0.30731136 0.19239587
0.09886788 0.38345936 0.31790877
0.85670884 0.54111031 0.43654109
0.10326886 0.53757804 0.30733083
0.84831929 0.45884696 0.06631023
0.84532642 0.22968236 0.44198386
0.09952758 0.45857415 0.19162672
0.09514700 0.22892943 0.31401608
0.32019258 0.65639868 0.52158311
0.84937913 0.30792599 0.56511623
0.84933070 0.38422615 0.93884030
0.09914578 0.30876471 0.69384355
0.09993307 0.38709250 0.81338327
0.85020117 0.53730399 0.94850811
0.10061703 0.54192334 0.82488420
0.85084807 0.46405511 0.56209441
0.84535879 0.22892293 0.94244670
0.09973471 0.46600461 0.69166096
0.09548703 0.22994207 0.81509043
0.34906218 0.30755808 0.06318229
0.34945843 0.38510889 0.44339504
0.59906910 0.30768532 0.19242344
0.60004044 0.38362519 0.31851416
0.35439638 0.53962262 0.43192195
0.60679468 0.53945164 0.31034604
0.35203461 0.45882145 0.06804087
0.34517533 0.22944855 0.44180644
0.60136122 0.45968642 0.19542134
0.59531679 0.22927924 0.31406296
0.34875632 0.30775676 0.56492197
0.35025545 0.38437615 0.93950741
0.59899875 0.30829163 0.69320878
0.59966865 0.38634663 0.81262471
0.34867689 0.53667902 0.95088930
0.59767210 0.53935750 0.82483396
0.35028161 0.46399248 0.56316548
0.34542482 0.22890977 0.94261322
0.60100931 0.46463776 0.69125814
0.59531577 0.22962516 0.81494283
0.60394842 0.65893699 0.74120693
0.35674887 0.59459264 0.51733795
0.11181610 0.58996094 0.21096639
0.33439626 0.17796583 0.54070963
0.08406416 0.17712630 0.21601283
0.36425324 0.58915810 0.04639721
0.13611855 0.60272152 0.77117617
0.33421120 0.17726155 0.04102096
0.08441077 0.17916772 0.71425119
0.85816953 0.59298415 0.53277533
0.61385304 0.59115296 0.21246314
0.83416964 0.17827266 0.54107055
0.58445074 0.17751522 0.21594323
0.86192627 0.58990916 0.04391374
0.59417156 0.59593814 0.74377628
0.83434239 0.17729160 0.04088698
0.58426855 0.17867999 0.71457000
0.01242629 0.59346654 0.15008435
0.93336394 0.17515446 0.60132068
0.18306221 0.17374822 0.15582691
0.26336159 0.59357412 0.10547244
0.05782974 0.62279146 0.71645803
0.93328338 0.17387963 0.10112734
0.18388909 0.17564483 0.65435120
0.94477742 0.62107023 0.52353155
0.51390676 0.59399449 0.15153966
0.43347460 0.17472000 0.60098381
0.68339124 0.17407573 0.15572483
0.76283979 0.59391461 0.10461294
0.43322176 0.17394576 0.10122170
0.68360363 0.17539031 0.65446142
0.43504360 0.75187523 0.65380376
0.47039544 0.68686255 0.62134065
0.79727940 0.67910336 0.71926067
0.31266853 0.67735617 0.38429493
0.54556139 0.68127776 0.87142951
0.12753868 0.66878727 0.57192899
0.43198107 0.78929443 0.66487404
0.58428083 0.70479268 0.51628860
position of ions in cartesian coordinates (Angst):
6.50574293 7.78958567 0.68350577
6.50985341 9.75556183 4.81304142
0.75790841 7.78302897 2.08504407
0.75763445 9.71156844 3.44526000
6.56504551 13.70426793 4.73090929
0.79135960 13.61480896 3.33062411
6.50075555 11.62084988 0.71862120
6.47782089 5.81698139 4.78989401
0.76268980 11.61394064 2.07670859
0.72912098 5.79791253 3.40307390
2.45366776 16.62408425 5.65253177
6.50887721 7.79859521 6.12431151
6.50850609 9.73098832 10.17445643
0.75976403 7.81983680 7.51936295
0.76579711 9.80358207 8.81484598
6.51517659 13.60786831 10.27922900
0.77103836 13.72485889 8.93948455
6.52013385 11.75275253 6.09156327
6.47806894 5.79774791 10.21353992
0.76427706 11.80212595 7.49570966
0.73172666 5.82355885 8.83334691
2.67489839 7.78927745 0.68472290
2.67793489 9.75334477 4.80518733
4.59072642 7.79249995 2.08534285
4.59816990 9.71576829 3.45182077
2.71577490 13.66659040 4.68085047
4.64992831 13.66226012 3.36330073
2.69767642 11.62020381 0.73737660
2.64511307 5.81105987 4.78797126
4.60829116 11.64211021 2.11783187
4.56197209 5.80677189 3.40358195
2.67255456 7.79430926 6.12220627
2.68404254 9.73478725 10.18168607
4.59018732 7.80785548 7.51248378
4.59532083 9.78469202 8.80662526
2.67194588 13.59204020 10.30503458
4.58002107 13.65987592 8.93894008
2.68424301 11.75116635 6.10317073
2.64702494 5.79741462 10.21534454
4.60559444 11.76750884 7.49134419
4.56196428 5.81553273 8.83174733
4.62811714 16.68837000 8.03265221
2.73380227 15.05877212 5.60652587
0.85685796 14.94146876 2.28629762
2.56251198 4.50719820 5.85981084
0.64419206 4.48593610 2.34098720
2.79130900 14.92113587 0.50281863
1.04309006 15.26464576 8.35743666
2.56109385 4.48936147 0.44455481
0.64684817 4.53763751 7.74052585
6.57623893 15.01803518 5.77382477
4.70401723 14.97165810 2.30251829
6.39232537 4.51496904 5.86372223
4.47870447 4.49578596 2.34023293
6.60502720 14.94015737 0.47590462
4.55319608 15.09284852 8.06049693
6.39364917 4.49012252 0.44310283
4.47730833 4.52528516 7.74398088
0.09522390 15.03025229 1.62650312
7.15246121 4.43599688 6.51666855
1.40282402 4.40038217 1.68873674
2.01816620 15.03297688 1.14303226
0.44315508 15.77294107 7.76444195
7.15184387 4.40371029 1.09594328
1.40916049 4.44841609 7.09137409
7.23992385 15.72934886 5.67364753
3.93811889 15.04362325 1.64227470
3.32175921 4.42499366 6.51301780
5.23689541 4.40867675 1.68763047
5.84571759 15.04160020 1.13371763
3.31982167 4.40538511 1.09696588
5.23852298 4.44197007 7.09256857
3.33378261 19.04214245 7.08544134
3.60468730 17.39561831 6.73363017
6.10963177 17.19910752 7.79481489
2.39601021 17.15485783 4.16470407
4.18069149 17.25417681 9.44390817
0.97734166 16.93784016 6.19814317
3.31031414 19.98982859 7.20541284
4.47740243 17.84972037 5.59515379
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2364
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096339E+04 (-0.1161248E+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 = 23438.76098249
-Hartree energ DENC = -37613.06677879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46162868
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01735110
eigenvalues EBANDS = -539.88708817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.33874600 eV
energy without entropy = 2096.35609709 energy(sigma->0) = 2096.34452970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236923E+04 (-0.2151360E+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 = 23438.76098249
-Hartree energ DENC = -37613.06677879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46162868
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340450
eigenvalues EBANDS = -2776.83096293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.58437316 eV
energy without entropy = -140.58777766 energy(sigma->0) = -140.58550799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3218668E+03 (-0.3187411E+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 = 23438.76098249
-Hartree energ DENC = -37613.06677879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46162868
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00322098
eigenvalues EBANDS = -3098.69758335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.45117710 eV
energy without entropy = -462.45439808 energy(sigma->0) = -462.45225076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1228059E+02 (-0.1221785E+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 = 23438.76098249
-Hartree energ DENC = -37613.06677879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46162868
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344192
eigenvalues EBANDS = -3110.97839790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.73177071 eV
energy without entropy = -474.73521263 energy(sigma->0) = -474.73291802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4407762E+00 (-0.4403934E+00)
number of electron 325.9999842 magnetization
augmentation part 11.8251548 magnetization
Broyden mixing:
rms(total) = 0.42223E+01 rms(broyden)= 0.42182E+01
rms(prec ) = 0.43762E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -37613.06677879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46162868
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345112
eigenvalues EBANDS = -3111.41918329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.17254690 eV
energy without entropy = -475.17599802 energy(sigma->0) = -475.17369728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2935777E+02 (-0.1254630E+02)
number of electron 325.9999851 magnetization
augmentation part 9.5012143 magnetization
Broyden mixing:
rms(total) = 0.24842E+01 rms(broyden)= 0.24833E+01
rms(prec ) = 0.25109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38005.78766579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29693636
PAW double counting = 19916.31564161 -19246.85894935
entropy T*S EENTRO = 0.00382309
eigenvalues EBANDS = -2708.42741721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81477459 eV
energy without entropy = -445.81859768 energy(sigma->0) = -445.81604895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1493221E+00 (-0.1595525E+01)
number of electron 325.9999851 magnetization
augmentation part 8.9329891 magnetization
Broyden mixing:
rms(total) = 0.10484E+01 rms(broyden)= 0.10481E+01
rms(prec ) = 0.10734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
1.1982 1.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38075.27980548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.21420389
PAW double counting = 28326.24898024 -27656.88372247
entropy T*S EENTRO = 0.00328233
eigenvalues EBANDS = -2644.90989185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96409664 eV
energy without entropy = -445.96737898 energy(sigma->0) = -445.96519075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5053377E+00 (-0.1854760E+00)
number of electron 325.9999851 magnetization
augmentation part 9.1580002 magnetization
Broyden mixing:
rms(total) = 0.44905E+00 rms(broyden)= 0.44900E+00
rms(prec ) = 0.46254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
1.0408 1.0408 2.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38089.86191815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09136310
PAW double counting = 31643.51493069 -30973.88794457
entropy T*S EENTRO = 0.00315644
eigenvalues EBANDS = -2631.96120315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45875894 eV
energy without entropy = -445.46191537 energy(sigma->0) = -445.45981108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5227370E-01 (-0.5306268E-01)
number of electron 325.9999851 magnetization
augmentation part 9.2177653 magnetization
Broyden mixing:
rms(total) = 0.85779E-01 rms(broyden)= 0.85738E-01
rms(prec ) = 0.91099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
2.4939 1.0923 1.0923 1.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38137.68238051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25613458
PAW double counting = 34713.10844835 -34043.69835186
entropy T*S EENTRO = 0.00317797
eigenvalues EBANDS = -2588.03637046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40648524 eV
energy without entropy = -445.40966320 energy(sigma->0) = -445.40754456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.7599509E-02 (-0.1274674E-01)
number of electron 325.9999851 magnetization
augmentation part 9.1761226 magnetization
Broyden mixing:
rms(total) = 0.50621E-01 rms(broyden)= 0.50584E-01
rms(prec ) = 0.54200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
2.4150 1.6857 0.9811 1.0710 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38148.62111499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99030465
PAW double counting = 35076.70326009 -34407.25786848
entropy T*S EENTRO = 0.00317178
eigenvalues EBANDS = -2577.87469450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41408474 eV
energy without entropy = -445.41725652 energy(sigma->0) = -445.41514200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4711860E-02 (-0.2317577E-02)
number of electron 325.9999851 magnetization
augmentation part 9.1870917 magnetization
Broyden mixing:
rms(total) = 0.21189E-01 rms(broyden)= 0.21171E-01
rms(prec ) = 0.24526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
2.5243 1.8807 1.0155 1.0155 1.0375 1.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38148.36210835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89513997
PAW double counting = 34950.51910012 -34280.95867848
entropy T*S EENTRO = 0.00315978
eigenvalues EBANDS = -2578.15826634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41879661 eV
energy without entropy = -445.42195638 energy(sigma->0) = -445.41984986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2188673E-02 (-0.5176541E-03)
number of electron 325.9999851 magnetization
augmentation part 9.1900620 magnetization
Broyden mixing:
rms(total) = 0.12275E-01 rms(broyden)= 0.12270E-01
rms(prec ) = 0.15337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
2.8180 2.4739 0.9468 1.1181 1.1181 1.0501 1.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38151.08464080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05034881
PAW double counting = 34947.65745183 -34278.09812025
entropy T*S EENTRO = 0.00315896
eigenvalues EBANDS = -2575.59204052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42098528 eV
energy without entropy = -445.42414423 energy(sigma->0) = -445.42203826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2925001E-02 (-0.4321309E-03)
number of electron 325.9999851 magnetization
augmentation part 9.1843438 magnetization
Broyden mixing:
rms(total) = 0.78995E-02 rms(broyden)= 0.78913E-02
rms(prec ) = 0.98518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
2.6881 2.3754 0.9877 0.9877 1.0497 1.0497 1.0017 1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38153.48040644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15794766
PAW double counting = 34918.76803183 -34249.20017687
entropy T*S EENTRO = 0.00315566
eigenvalues EBANDS = -2573.31531881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42391028 eV
energy without entropy = -445.42706594 energy(sigma->0) = -445.42496217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5690982E-03 (-0.8077348E-04)
number of electron 325.9999851 magnetization
augmentation part 9.1879683 magnetization
Broyden mixing:
rms(total) = 0.55111E-02 rms(broyden)= 0.55084E-02
rms(prec ) = 0.77094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
2.7756 2.3032 1.4045 1.0025 1.0025 1.0959 1.0959 0.9722 0.7044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38153.26282252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14341397
PAW double counting = 34913.46004804 -34243.89212158
entropy T*S EENTRO = 0.00315583
eigenvalues EBANDS = -2573.51900980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42447938 eV
energy without entropy = -445.42763520 energy(sigma->0) = -445.42553132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1566937E-02 (-0.6115230E-04)
number of electron 325.9999851 magnetization
augmentation part 9.1881595 magnetization
Broyden mixing:
rms(total) = 0.34171E-02 rms(broyden)= 0.34136E-02
rms(prec ) = 0.53324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
3.1803 2.4189 2.0960 0.9824 0.9824 1.0682 1.0682 1.1051 0.8370 0.7591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38153.81199551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16802247
PAW double counting = 34907.90520056 -34238.34681591
entropy T*S EENTRO = 0.00315586
eigenvalues EBANDS = -2572.98647048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42604631 eV
energy without entropy = -445.42920217 energy(sigma->0) = -445.42709827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2509754E-02 (-0.3913622E-04)
number of electron 325.9999851 magnetization
augmentation part 9.1885890 magnetization
Broyden mixing:
rms(total) = 0.36847E-02 rms(broyden)= 0.36834E-02
rms(prec ) = 0.44036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
3.7628 2.4812 2.4257 0.9591 0.9591 1.0425 1.0425 1.0371 1.0371 0.8740
0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38154.27172511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17981688
PAW double counting = 34898.18242400 -34228.62568935
entropy T*S EENTRO = 0.00315496
eigenvalues EBANDS = -2572.53939413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42855607 eV
energy without entropy = -445.43171102 energy(sigma->0) = -445.42960772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1144804E-02 (-0.2914833E-04)
number of electron 325.9999851 magnetization
augmentation part 9.1895075 magnetization
Broyden mixing:
rms(total) = 0.22384E-02 rms(broyden)= 0.22365E-02
rms(prec ) = 0.26812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
3.8572 2.5256 2.5256 1.0311 1.0311 1.0489 1.0489 1.0508 1.0508 0.9832
0.7107 0.7107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38154.36993578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18384781
PAW double counting = 34900.97740826 -34231.42121241
entropy T*S EENTRO = 0.00315483
eigenvalues EBANDS = -2572.44582028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42970087 eV
energy without entropy = -445.43285571 energy(sigma->0) = -445.43075248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5402614E-03 (-0.1698409E-04)
number of electron 325.9999851 magnetization
augmentation part 9.1898781 magnetization
Broyden mixing:
rms(total) = 0.18804E-02 rms(broyden)= 0.18782E-02
rms(prec ) = 0.21639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
4.6049 2.7055 2.3595 1.3232 1.3232 1.0089 1.0089 1.0261 1.0261 1.0324
1.0324 0.8028 0.8028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38154.25724301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18178745
PAW double counting = 34907.45415844 -34237.89775126
entropy T*S EENTRO = 0.00315483
eigenvalues EBANDS = -2572.55720427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43024113 eV
energy without entropy = -445.43339596 energy(sigma->0) = -445.43129274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3963047E-03 (-0.5567658E-05)
number of electron 325.9999851 magnetization
augmentation part 9.1893766 magnetization
Broyden mixing:
rms(total) = 0.17730E-02 rms(broyden)= 0.17727E-02
rms(prec ) = 0.19347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6222
5.6826 2.8537 2.2967 2.2967 1.0333 1.0333 0.9685 0.9685 1.0168 1.0168
0.9358 0.9358 0.8359 0.8359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38154.17621597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18147826
PAW double counting = 34911.29217898 -34241.73578200
entropy T*S EENTRO = 0.00315480
eigenvalues EBANDS = -2572.63830819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43063744 eV
energy without entropy = -445.43379223 energy(sigma->0) = -445.43168904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1656072E-03 (-0.2737455E-05)
number of electron 325.9999851 magnetization
augmentation part 9.1893100 magnetization
Broyden mixing:
rms(total) = 0.11081E-02 rms(broyden)= 0.11080E-02
rms(prec ) = 0.12090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
6.4185 3.0647 2.3671 2.3671 1.1103 1.1103 0.9807 0.9807 1.0291 1.0291
1.0294 1.0294 0.8255 0.8313 0.8313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38154.05355051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17915708
PAW double counting = 34913.29352945 -34243.73593007
entropy T*S EENTRO = 0.00315485
eigenvalues EBANDS = -2572.76002054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43080305 eV
energy without entropy = -445.43395790 energy(sigma->0) = -445.43185466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.7043999E-04 (-0.2432654E-05)
number of electron 325.9999851 magnetization
augmentation part 9.1892469 magnetization
Broyden mixing:
rms(total) = 0.37706E-03 rms(broyden)= 0.37587E-03
rms(prec ) = 0.46161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
6.6029 3.0994 2.3609 2.3609 1.1447 1.1447 1.1613 1.1613 1.0307 1.0307
0.9287 0.9287 0.9284 0.9284 0.7591 0.7591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38153.94910569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17787574
PAW double counting = 34912.82436922 -34243.26642211
entropy T*S EENTRO = 0.00315491
eigenvalues EBANDS = -2572.86360225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43087349 eV
energy without entropy = -445.43402840 energy(sigma->0) = -445.43192512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3469616E-04 (-0.3241661E-06)
number of electron 325.9999851 magnetization
augmentation part 9.1892057 magnetization
Broyden mixing:
rms(total) = 0.25923E-03 rms(broyden)= 0.25912E-03
rms(prec ) = 0.33175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
7.0756 3.2884 2.6017 2.0191 2.0191 1.1272 1.1272 0.9648 0.9648 0.9986
0.9986 1.1023 1.0489 1.0489 0.8550 0.7984 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38153.88441694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17749791
PAW double counting = 34911.94659718 -34242.38861022
entropy T*S EENTRO = 0.00315489
eigenvalues EBANDS = -2572.92798770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43090818 eV
energy without entropy = -445.43406308 energy(sigma->0) = -445.43195981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4076012E-04 (-0.2938735E-06)
number of electron 325.9999851 magnetization
augmentation part 9.1892010 magnetization
Broyden mixing:
rms(total) = 0.17393E-03 rms(broyden)= 0.17384E-03
rms(prec ) = 0.21316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
7.4463 3.5056 2.6915 2.2777 2.2777 1.1354 1.1354 1.0852 1.0852 1.0621
1.0621 0.9472 0.9472 0.9702 0.9702 0.8795 0.7773 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38153.79047282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17767306
PAW double counting = 34910.91403772 -34241.35633582
entropy T*S EENTRO = 0.00315486
eigenvalues EBANDS = -2573.02186264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43094894 eV
energy without entropy = -445.43410380 energy(sigma->0) = -445.43200056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1607502E-04 (-0.2196457E-06)
number of electron 325.9999851 magnetization
augmentation part 9.1891313 magnetization
Broyden mixing:
rms(total) = 0.13675E-03 rms(broyden)= 0.13663E-03
rms(prec ) = 0.15753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6872
7.4948 3.6987 2.7618 2.3066 2.3066 1.1366 1.1366 0.9509 0.9509 1.1308
1.1308 1.0822 1.0822 0.9711 0.9711 0.8496 0.7998 0.7998 0.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38153.73874582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17752468
PAW double counting = 34910.38047041 -34240.82312929
entropy T*S EENTRO = 0.00315481
eigenvalues EBANDS = -2573.07309652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43096502 eV
energy without entropy = -445.43411983 energy(sigma->0) = -445.43201662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.8145220E-05 (-0.1102180E-06)
number of electron 325.9999851 magnetization
augmentation part 9.1891313 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23438.76098249
-Hartree energ DENC = -38153.70501679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17714240
PAW double counting = 34910.26063473 -34240.70322779
entropy T*S EENTRO = 0.00315480
eigenvalues EBANDS = -2573.10651719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43097316 eV
energy without entropy = -445.43412796 energy(sigma->0) = -445.43202476
--------------------------------------------------------------------------------------------------------
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 -89.2491 2 -89.2851 3 -89.2462 4 -89.2605 5 -89.6094
6 -89.5639 7 -89.1645 8 -89.6126 9 -89.1681 10 -89.6060
11 -91.6442 12 -89.2172 13 -89.2668 14 -89.2374 15 -89.3414
16 -89.5043 17 -89.5517 18 -89.2787 19 -89.6006 20 -89.3191
21 -89.6139 22 -89.2457 23 -89.3155 24 -89.2493 25 -89.2568
26 -89.7967 27 -89.5526 28 -89.1226 29 -89.6190 30 -89.1692
31 -89.6068 32 -89.2276 33 -89.2672 34 -89.2278 35 -89.3185
36 -89.4446 37 -89.7639 38 -89.3340 39 -89.6006 40 -89.3327
41 -89.6117 42 -91.4718 43 -77.0426 44 -76.4349 45 -76.4317
46 -76.4298 47 -76.3550 48 -76.3708 49 -76.4305 50 -76.4351
51 -76.4659 52 -76.4160 53 -76.4227 54 -76.4282 55 -76.4255
56 -76.9003 57 -76.4308 58 -76.4260 59 -39.6346 60 -39.7405
61 -39.7702 62 -39.5864 63 -40.3073 64 -39.7679 65 -39.7461
66 -40.5679 67 -39.5649 68 -39.7508 69 -39.7676 70 -39.6451
71 -39.7697 72 -39.7376 73 -39.4692 74 -71.3278 75 -81.6349
76 -81.5357 77 -81.3928 78 -82.1801 79 -79.1255 80 -82.1170
E-fermi : -0.0010 XC(G=0): -5.5274 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5242 2.00000
2 -26.2492 2.00000
3 -25.9872 2.00000
4 -25.6418 2.00000
5 -25.4395 2.00000
6 -23.5241 2.00000
7 -21.2266 2.00000
8 -21.1850 2.00000
9 -21.1650 2.00000
10 -21.1214 2.00000
11 -20.9608 2.00000
12 -20.7411 2.00000
13 -20.6336 2.00000
14 -20.6319 2.00000
15 -20.6318 2.00000
16 -20.6309 2.00000
17 -20.6278 2.00000
18 -20.6125 2.00000
19 -20.5529 2.00000
20 -20.1930 2.00000
21 -20.1330 2.00000
22 -20.0618 2.00000
23 -16.8033 2.00000
24 -11.8239 2.00000
25 -11.2431 2.00000
26 -11.1578 2.00000
27 -10.7683 2.00000
28 -10.7545 2.00000
29 -10.6147 2.00000
30 -10.3820 2.00000
31 -10.3338 2.00000
32 -10.1805 2.00000
33 -10.0585 2.00000
34 -9.8507 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.002 0.001 0.000 0.003 0.001 0.000
26.684 37.239 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29563.97979-35055.87045 28930.58611 129.31722 -27.09375 -22.81949
Hartree 33993.49774-28769.83322 32929.93463 51.66244 1.71017 20.02611
E(xc) -1328.96683 -1329.97189 -1327.61154 0.32130 -0.11048 -0.11401
Local -67821.91521 59557.77821-66080.40593 -173.67305 13.34487 -12.40760
n-local 902.43391 904.49971 906.77749 0.83711 -1.84780 -0.96382
augment -24.34278 -19.28674 -24.22059 -0.87182 1.14974 2.52979
Kinetic 4571.92701 4551.22368 4498.47277 -7.78555 13.19372 11.55341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1702712 -16.9040399 -21.9104045 -0.1923580 0.3464739 -2.1955985
in kB 0.8914625 -12.8767740 -16.6904083 -0.1465301 0.2639290 -1.6725130
external PRESSURE = -9.5585733 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50574 7.78959 0.68351 0.004397 0.003770 0.039641
6.50985 9.75556 4.81304 0.017080 -0.004567 -0.025830
0.75791 7.78303 2.08504 0.004675 0.018295 -0.032717
0.75763 9.71157 3.44526 0.011700 0.012552 0.038613
6.56505 13.70427 4.73091 0.014023 -0.045530 0.002782
0.79136 13.61481 3.33062 -0.020452 -0.004067 -0.010277
6.50076 11.62085 0.71862 0.049183 0.016631 0.012303
6.47782 5.81698 4.78989 -0.002109 0.001550 -0.010681
0.76269 11.61394 2.07671 0.015301 0.007691 0.002701
0.72912 5.79791 3.40307 -0.000733 0.001032 0.013598
2.45367 16.62408 5.65253 -0.072607 -0.152985 -0.042561
6.50888 7.79860 6.12431 -0.000588 0.009454 0.039281
6.50851 9.73099 10.17446 0.001023 -0.012030 -0.047456
0.75976 7.81984 7.51936 0.006702 0.027100 -0.039772
0.76580 9.80358 8.81485 0.009147 0.048194 0.009873
6.51518 13.60787 10.27923 -0.042706 0.037395 -0.049654
0.77104 13.72486 8.93948 0.113848 0.014670 0.103786
6.52013 11.75275 6.09156 0.008543 -0.031594 0.105391
6.47807 5.79775 10.21354 -0.003496 0.000801 -0.012171
0.76428 11.80213 7.49571 0.001763 -0.002628 -0.059792
0.73173 5.82356 8.83335 -0.000425 0.001139 0.016641
2.67490 7.78928 0.68472 0.001378 0.011419 0.038129
2.67793 9.75334 4.80519 -0.018855 0.053614 -0.012700
4.59073 7.79250 2.08534 -0.001277 -0.000483 -0.035830
4.59817 9.71577 3.45182 -0.008528 0.037424 0.024747
2.71577 13.66659 4.68085 -0.033247 -0.393632 -0.187411
4.64993 13.66226 3.36330 0.044911 -0.070927 -0.064126
2.69768 11.62020 0.73738 -0.013434 -0.045251 0.055722
2.64511 5.81106 4.78797 0.001782 0.009141 -0.015273
4.60829 11.64211 2.11783 0.000952 -0.003644 -0.058095
4.56197 5.80677 3.40358 -0.000406 -0.006528 0.017035
2.67255 7.79431 6.12221 0.002795 0.038782 0.030666
2.68404 9.73479 10.18169 -0.003899 -0.008115 -0.043839
4.59019 7.80786 7.51248 -0.000611 0.006553 -0.041416
4.59532 9.78469 8.80663 -0.008434 -0.012713 0.059441
2.67195 13.59204 10.30503 0.080911 -0.034726 0.018902
4.58002 13.65988 8.93894 -0.005266 -0.073665 0.080440
2.68424 11.75117 6.10317 -0.013196 -0.000211 0.076629
2.64702 5.79741 10.21534 0.002084 0.000850 -0.013340
4.60559 11.76751 7.49134 -0.024033 -0.016760 -0.099385
4.56196 5.81553 8.83175 -0.001178 0.002185 0.012302
4.62812 16.68837 8.03265 0.002199 -0.076091 -0.039434
2.73380 15.05877 5.60653 -0.078577 -0.335949 0.260931
0.85686 14.94147 2.28630 -0.015616 0.027708 0.029829
2.56251 4.50720 5.85981 0.001874 0.006979 -0.005794
0.64419 4.48594 2.34099 0.001643 -0.002717 0.007996
2.79131 14.92114 0.50282 -0.024149 0.012788 0.004341
1.04309 15.26465 8.35744 -0.175533 0.204745 -0.485412
2.56109 4.48936 0.44455 0.001816 -0.001530 -0.005440
0.64685 4.53764 7.74053 0.002368 -0.003158 0.008204
6.57624 15.01804 5.77382 0.039016 0.053046 0.013952
4.70402 14.97166 2.30252 0.000808 0.040369 0.005022
6.39233 4.51497 5.86372 0.000998 -0.003904 -0.007577
4.47870 4.49579 2.34023 0.000679 -0.002933 0.006124
6.60503 14.94016 0.47590 -0.028325 0.064700 0.026253
4.55320 15.09285 8.06050 -0.086822 -0.141321 -0.120622
6.39365 4.49012 0.44310 0.001315 -0.002394 -0.006752
4.47731 4.52529 7.74398 0.002806 -0.002738 0.007353
0.09522 15.03025 1.62650 -0.002503 -0.034449 0.015294
7.15246 4.43600 6.51667 0.003896 0.008886 0.003803
1.40282 4.40038 1.68874 0.003535 0.008776 -0.004415
2.01817 15.03298 1.14303 0.021470 0.007009 0.003743
0.44316 15.77294 7.76444 0.094118 -0.433663 0.473914
7.15184 4.40371 1.09594 0.003511 0.008530 0.002859
1.40916 4.44842 7.09137 0.003627 0.008517 -0.004013
7.23992 15.72935 5.67365 -0.194615 -0.084921 -0.142086
3.93812 15.04362 1.64227 -0.005428 -0.032051 0.027211
3.32176 4.42499 6.51302 0.005795 0.013021 0.003675
5.23690 4.40868 1.68763 0.003384 0.010227 -0.003917
5.84572 15.04160 1.13372 -0.017286 -0.004881 0.012441
3.31982 4.40539 1.09697 0.002847 0.008168 0.004485
5.23852 4.44197 7.09257 0.004615 0.006540 -0.003933
3.33378 19.04214 7.08544 -0.101756 -0.067681 0.078736
3.60469 17.39562 6.73363 0.345783 0.198177 -0.482146
6.10963 17.19911 7.79481 0.138615 0.132545 -0.185220
2.39601 17.15486 4.16470 0.163256 0.432889 -0.078082
4.18069 17.25418 9.44391 -0.284252 0.229647 -0.120773
0.97734 16.93784 6.19814 -0.207921 0.100298 0.159189
3.31031 19.98983 7.20541 -0.057112 0.374217 0.080126
4.47740 17.84972 5.59515 0.313205 -0.167591 0.563836
-----------------------------------------------------------------------------------
total drift: 0.056542 0.026279 0.036770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4309731619 eV
energy without entropy= -445.4341279569 energy(sigma->0) = -445.43202476
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.707
2 0.722 0.930 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.923 0.155 1.782
6 0.707 0.930 0.150 1.787
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.943 0.060 1.726
10 0.706 0.917 0.148 1.770
11 0.631 0.963 0.499 2.093
12 0.724 0.929 0.058 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.919 0.060 1.702
16 0.709 0.930 0.150 1.789
17 0.705 0.921 0.159 1.784
18 0.723 0.926 0.057 1.706
19 0.706 0.918 0.148 1.771
20 0.723 0.916 0.055 1.695
21 0.706 0.915 0.148 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.707 0.918 0.155 1.781
27 0.708 0.928 0.151 1.787
28 0.723 0.947 0.060 1.731
29 0.706 0.915 0.147 1.768
30 0.723 0.941 0.059 1.723
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.932 0.062 1.716
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.709 0.934 0.150 1.794
37 0.706 0.911 0.151 1.768
38 0.722 0.922 0.056 1.701
39 0.706 0.918 0.148 1.771
40 0.722 0.923 0.057 1.702
41 0.706 0.916 0.148 1.769
42 0.626 0.955 0.493 2.073
43 1.238 2.983 0.006 4.226
44 1.247 2.934 0.009 4.190
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.934 0.009 4.189
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.936 0.010 4.191
52 1.247 2.933 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.190
56 1.236 2.976 0.005 4.217
57 1.247 2.931 0.009 4.187
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 0.144
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.156
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.140 0.007 0.001 0.148
74 1.003 2.030 0.017 3.049
75 1.474 3.754 0.006 5.234
76 1.476 3.751 0.006 5.233
77 1.476 3.747 0.006 5.229
78 1.473 3.759 0.005 5.237
79 1.471 3.750 0.008 5.229
80 1.496 3.623 0.008 5.127
--------------------------------------------------
tot 61.80 110.47 5.01 177.28
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 713.880
User time (sec): 711.929
System time (sec): 1.952
Elapsed time (sec): 714.069
Maximum memory used (kb): 1570396.
Average memory used (kb): N/A
Minor page faults: 161754
Major page faults: 0
Voluntary context switches: 7986