iterations/neb0_image02_iter64_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 22:30:38
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 0.848 0.385 0.445- 12 2.36 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 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.36
7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.525- 76 1.60 78 1.62 43 1.63 74 1.69
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 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
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 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 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 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 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 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.356 0.592 0.520- 11 1.63 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.120 0.598 0.749- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.523- 66 0.98 5 1.66
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.594 0.744- 42 1.63 37 1.65
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 0.152- 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 0.021 0.622 0.739- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.518- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 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 0.452 0.724 0.642- 74 1.04
74 0.459 0.683 0.639- 73 1.04 11 1.69 42 1.69
75 0.800 0.674 0.720- 42 1.61
76 0.377 0.680 0.393- 11 1.60
77 0.560 0.680 0.879- 42 1.60
78 0.130 0.668 0.542- 11 1.62
79 0.443 0.792 0.652- 80 1.64
80 0.575 0.784 0.535- 79 1.64
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)
0.848327980 0.307037700 0.063222650
0.848460940 0.385216980 0.444827070
0.098222950 0.306953410 0.193186380
0.098220320 0.383194980 0.318112670
0.854831990 0.540829220 0.435793220
0.102809130 0.537161320 0.307824900
0.850650740 0.458489430 0.064759860
0.844832440 0.229154600 0.442090210
0.099238150 0.458264610 0.192983790
0.094753820 0.228430940 0.314192160
0.336243110 0.656191710 0.525434380
0.848632880 0.307597800 0.564538970
0.849361280 0.383595790 0.938993950
0.098739010 0.307973750 0.693507870
0.099213640 0.386013980 0.812181900
0.851010520 0.537267690 0.949196430
0.100826180 0.541177160 0.823883450
0.850040600 0.463972520 0.562885330
0.844848740 0.228385690 0.942588100
0.098794230 0.464741560 0.693254600
0.094961600 0.229233820 0.814928660
0.348112770 0.306913970 0.063246900
0.348562420 0.384991810 0.444347000
0.598212150 0.306973220 0.193063540
0.598799430 0.383323320 0.317797660
0.354439720 0.538766280 0.432667850
0.606379290 0.537537370 0.307896970
0.349686200 0.457944870 0.066778000
0.344820580 0.229069890 0.442007730
0.601407840 0.458507490 0.192553530
0.594788100 0.228461820 0.314155810
0.348511490 0.307516570 0.564267780
0.348890080 0.383471920 0.939320590
0.598456370 0.307672820 0.693342550
0.599109360 0.385431450 0.812527030
0.349079490 0.536416980 0.951417990
0.598261260 0.538420080 0.825516230
0.348789210 0.463249890 0.563638820
0.344825290 0.228326110 0.942700080
0.599616390 0.463569040 0.692316140
0.594771060 0.229118850 0.814931150
0.599429060 0.657698730 0.743517900
0.356070430 0.592305870 0.519965930
0.111214230 0.589674210 0.212473580
0.333996740 0.177821780 0.541321810
0.083768190 0.176751760 0.216041120
0.361987130 0.588744880 0.046682610
0.119714880 0.597892660 0.748703480
0.333876780 0.176731730 0.041050230
0.084053410 0.178278690 0.714767380
0.848311780 0.594694330 0.522547740
0.613957960 0.589641760 0.211633190
0.833871830 0.177954870 0.541544070
0.583942830 0.176775610 0.216014750
0.861636490 0.589764610 0.044371500
0.593308480 0.593557460 0.744246190
0.833942040 0.176794700 0.040979700
0.583934120 0.178133740 0.714893220
0.011536070 0.593285370 0.152045910
0.933113130 0.174698310 0.601735660
0.182713100 0.173297030 0.155819970
0.261990920 0.593529730 0.106284560
0.020844920 0.621857170 0.738739540
0.932850190 0.173380020 0.101263810
0.183365950 0.174851490 0.654679920
0.940516690 0.621343940 0.518364820
0.512806390 0.593426210 0.152349060
0.433184600 0.174507950 0.601517750
0.682858140 0.173371490 0.155751060
0.761680850 0.593762990 0.104680420
0.432809360 0.173334890 0.101308410
0.683239250 0.174820820 0.654759870
0.451667990 0.723840120 0.642220140
0.458923440 0.682698590 0.638733960
0.800487950 0.673690910 0.719902890
0.377408820 0.680454070 0.392734560
0.560423810 0.679945290 0.878704250
0.129831880 0.668230420 0.541763440
0.442856540 0.792257030 0.652014350
0.575377430 0.784064670 0.535242700
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)
0.84832798 0.30703770 0.06322265
0.84846094 0.38521698 0.44482707
0.09822295 0.30695341 0.19318638
0.09822032 0.38319498 0.31811267
0.85483199 0.54082922 0.43579322
0.10280913 0.53716132 0.30782490
0.85065074 0.45848943 0.06475986
0.84483244 0.22915460 0.44209021
0.09923815 0.45826461 0.19298379
0.09475382 0.22843094 0.31419216
0.33624311 0.65619171 0.52543438
0.84863288 0.30759780 0.56453897
0.84936128 0.38359579 0.93899395
0.09873901 0.30797375 0.69350787
0.09921364 0.38601398 0.81218190
0.85101052 0.53726769 0.94919643
0.10082618 0.54117716 0.82388345
0.85004060 0.46397252 0.56288533
0.84484874 0.22838569 0.94258810
0.09879423 0.46474156 0.69325460
0.09496160 0.22923382 0.81492866
0.34811277 0.30691397 0.06324690
0.34856242 0.38499181 0.44434700
0.59821215 0.30697322 0.19306354
0.59879943 0.38332332 0.31779766
0.35443972 0.53876628 0.43266785
0.60637929 0.53753737 0.30789697
0.34968620 0.45794487 0.06677800
0.34482058 0.22906989 0.44200773
0.60140784 0.45850749 0.19255353
0.59478810 0.22846182 0.31415581
0.34851149 0.30751657 0.56426778
0.34889008 0.38347192 0.93932059
0.59845637 0.30767282 0.69334255
0.59910936 0.38543145 0.81252703
0.34907949 0.53641698 0.95141799
0.59826126 0.53842008 0.82551623
0.34878921 0.46324989 0.56363882
0.34482529 0.22832611 0.94270008
0.59961639 0.46356904 0.69231614
0.59477106 0.22911885 0.81493115
0.59942906 0.65769873 0.74351790
0.35607043 0.59230587 0.51996593
0.11121423 0.58967421 0.21247358
0.33399674 0.17782178 0.54132181
0.08376819 0.17675176 0.21604112
0.36198713 0.58874488 0.04668261
0.11971488 0.59789266 0.74870348
0.33387678 0.17673173 0.04105023
0.08405341 0.17827869 0.71476738
0.84831178 0.59469433 0.52254774
0.61395796 0.58964176 0.21163319
0.83387183 0.17795487 0.54154407
0.58394283 0.17677561 0.21601475
0.86163649 0.58976461 0.04437150
0.59330848 0.59355746 0.74424619
0.83394204 0.17679470 0.04097970
0.58393412 0.17813374 0.71489322
0.01153607 0.59328537 0.15204591
0.93311313 0.17469831 0.60173566
0.18271310 0.17329703 0.15581997
0.26199092 0.59352973 0.10628456
0.02084492 0.62185717 0.73873954
0.93285019 0.17338002 0.10126381
0.18336595 0.17485149 0.65467992
0.94051669 0.62134394 0.51836482
0.51280639 0.59342621 0.15234906
0.43318460 0.17450795 0.60151775
0.68285814 0.17337149 0.15575106
0.76168085 0.59376299 0.10468042
0.43280936 0.17333489 0.10130841
0.68323925 0.17482082 0.65475987
0.45166799 0.72384012 0.64222014
0.45892344 0.68269859 0.63873396
0.80048795 0.67369091 0.71990289
0.37740882 0.68045407 0.39273456
0.56042381 0.67994529 0.87870425
0.12983188 0.66823042 0.54176344
0.44285654 0.79225703 0.65201435
0.57537743 0.78406467 0.53524270
position of ions in cartesian coordinates (Angst):
6.50082214 7.77609820 0.68516030
6.50184103 9.75608228 4.82070661
0.75269229 7.77396345 2.09361103
0.75267213 9.70487270 3.44746971
6.55066302 13.69714899 4.72280443
0.78783664 13.60425502 3.33597848
6.51862169 11.61179500 0.70181944
6.47403547 5.80361523 4.79104655
0.76047187 11.60610117 2.09141551
0.72610800 5.78528767 3.40498213
2.57666458 16.61884249 5.69426899
6.50315862 7.79028340 6.11805560
6.50874042 9.71502370 10.17612157
0.75664691 7.79980479 7.51572510
0.76028404 9.77626726 8.80182642
6.52137872 13.60694897 10.28668850
0.77264110 13.70596099 8.92863916
6.51394612 11.75066084 6.10013467
6.47416038 5.78414166 10.21507231
0.75707006 11.77013770 7.51298035
0.72770024 5.80562157 8.83159377
2.66762297 7.77296459 0.68542310
2.67106868 9.75037958 4.81550397
4.58415953 7.77446516 2.09227978
4.58865991 9.70812307 3.44405587
2.71610702 13.64490256 4.68893398
4.64674514 13.61377894 3.33675952
2.67968032 11.59800337 0.72369055
2.64239459 5.80146985 4.79015269
4.60864842 11.61225239 2.08675267
4.55792069 5.78606975 3.40458819
2.67067840 7.78822616 6.11511664
2.67357957 9.71188654 10.17966146
4.58603101 7.79218337 7.51393348
4.59103494 9.76151399 8.80556668
2.67503104 13.58540372 10.31076413
4.58453586 13.63613463 8.94633402
2.67280660 11.73235936 6.10830044
2.64243068 5.78263273 10.21628587
4.59492036 11.74044222 7.50281001
4.55779011 5.80270982 8.83162075
4.59348483 16.65700958 8.05769680
2.72860331 15.00085692 5.63500597
0.85224577 14.93420698 2.30263143
2.55945042 4.50354996 5.86644520
0.64192402 4.47645042 2.34129379
2.77394358 14.91067058 0.50591158
0.91738710 15.14234909 8.11389428
2.55853115 4.47594314 0.44487202
0.64410969 4.51512176 7.74611994
6.50069800 15.06134754 5.66298572
4.70482124 14.93338514 2.29352390
6.39004322 4.50692063 5.86885389
4.47481230 4.47705445 2.34100801
6.60280659 14.93649647 0.48086548
4.54658221 15.03255494 8.06558947
6.39058125 4.47753793 0.44410766
4.47474555 4.51145073 7.74748370
0.08840206 15.02566394 1.64776106
7.15053923 4.42444434 6.52116580
1.40014876 4.38895524 1.68866153
2.00766262 15.03185265 1.15183341
0.15973671 15.74927906 8.00591247
7.14852429 4.39105706 1.09742224
1.40515161 4.42832381 7.09493651
7.20727345 15.73628089 5.61765433
3.92968665 15.02923088 1.65104637
3.31953691 4.41962324 6.51880425
5.23281021 4.39084103 1.68791473
5.83683652 15.03776024 1.13444893
3.31666141 4.38991409 1.09790558
5.23573070 4.42754705 7.09580295
3.46117697 18.33211965 6.95990663
3.51677621 17.29016103 6.92212600
6.13421921 17.06203072 7.80177479
2.89212153 17.23331587 4.25616654
4.29458370 17.22043040 9.52274642
0.99491468 16.92373726 5.87123126
3.39365395 20.06485999 7.06604903
4.40917478 19.85737865 5.80056430
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2348
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096739E+04 (-0.1159965E+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 = 22047.10946326
-Hartree energ DENC = -36230.02050979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78570922
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02411197
eigenvalues EBANDS = -530.24677902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.73934852 eV
energy without entropy = 2096.71523655 energy(sigma->0) = 2096.73131120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2235655E+04 (-0.2148349E+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 = 22047.10946326
-Hartree energ DENC = -36230.02050979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78570922
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00549148
eigenvalues EBANDS = -2765.88339663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.91588958 eV
energy without entropy = -138.92138106 energy(sigma->0) = -138.91772008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3227724E+03 (-0.3190318E+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 = 22047.10946326
-Hartree energ DENC = -36230.02050979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78570922
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01637209
eigenvalues EBANDS = -3088.66670444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.68831678 eV
energy without entropy = -461.70468887 energy(sigma->0) = -461.69377415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1377529E+02 (-0.1347487E+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 = 22047.10946326
-Hartree energ DENC = -36230.02050979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78570922
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01855177
eigenvalues EBANDS = -3102.40706770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.46360390 eV
energy without entropy = -475.44505213 energy(sigma->0) = -475.45741998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5508176E+00 (-0.5504203E+00)
number of electron 325.9999592 magnetization
augmentation part 12.3544801 magnetization
Broyden mixing:
rms(total) = 0.43420E+01 rms(broyden)= 0.43390E+01
rms(prec ) = 0.45483E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36230.02050979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78570922
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02254619
eigenvalues EBANDS = -3102.95389090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.01442152 eV
energy without entropy = -475.99187532 energy(sigma->0) = -476.00690612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1870661E+02 (-0.1979904E+02)
number of electron 325.9999690 magnetization
augmentation part 7.8807986 magnetization
Broyden mixing:
rms(total) = 0.41168E+01 rms(broyden)= 0.41149E+01
rms(prec ) = 0.45161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36616.32546992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13385574
PAW double counting = 19963.10104117 -19294.73568951
entropy T*S EENTRO = 0.02084764
eigenvalues EBANDS = -2718.49373860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.30781601 eV
energy without entropy = -457.32866365 energy(sigma->0) = -457.31476523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5273075E+01 (-0.4209574E+01)
number of electron 325.9999629 magnetization
augmentation part 9.6051532 magnetization
Broyden mixing:
rms(total) = 0.21981E+01 rms(broyden)= 0.21955E+01
rms(prec ) = 0.23389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
1.1618 0.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36655.72026018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53669832
PAW double counting = 23584.89387700 -22914.48690300
entropy T*S EENTRO = -0.02011810
eigenvalues EBANDS = -2674.22937221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.03474071 eV
energy without entropy = -452.01462261 energy(sigma->0) = -452.02803468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6665458E+01 (-0.9815896E+00)
number of electron 325.9999634 magnetization
augmentation part 9.1895905 magnetization
Broyden mixing:
rms(total) = 0.10803E+01 rms(broyden)= 0.10738E+01
rms(prec ) = 0.11070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
1.4419 0.9167 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36700.32965233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38209838
PAW double counting = 29102.06571483 -28432.60306931
entropy T*S EENTRO = -0.03857260
eigenvalues EBANDS = -2626.83713893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36928250 eV
energy without entropy = -445.33070990 energy(sigma->0) = -445.35642496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6217884E+00 (-0.4366347E+00)
number of electron 325.9999630 magnetization
augmentation part 9.0708349 magnetization
Broyden mixing:
rms(total) = 0.75591E+00 rms(broyden)= 0.75245E+00
rms(prec ) = 0.77578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
1.6412 0.3759 0.8275 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36727.79260709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.64862932
PAW double counting = 32552.19594458 -31883.01048985
entropy T*S EENTRO = -0.02436035
eigenvalues EBANDS = -2601.75594815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74749407 eV
energy without entropy = -444.72313372 energy(sigma->0) = -444.73937396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3317799E+00 (-0.1744266E+00)
number of electron 325.9999635 magnetization
augmentation part 9.2419935 magnetization
Broyden mixing:
rms(total) = 0.27682E+00 rms(broyden)= 0.27371E+00
rms(prec ) = 0.29992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
2.2131 1.0111 1.0111 0.3784 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36744.35622423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.19054785
PAW double counting = 33832.85402988 -33163.59805554
entropy T*S EENTRO = -0.04453130
eigenvalues EBANDS = -2586.45281828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41571417 eV
energy without entropy = -444.37118286 energy(sigma->0) = -444.40087040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4030372E-01 (-0.7412615E-01)
number of electron 325.9999635 magnetization
augmentation part 9.0014668 magnetization
Broyden mixing:
rms(total) = 0.40150E+00 rms(broyden)= 0.39896E+00
rms(prec ) = 0.42884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0569
2.3272 1.5306 0.9584 0.3836 0.5709 0.5709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36758.75844666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07333167
PAW double counting = 35161.96740414 -34492.69057718
entropy T*S EENTRO = -0.00134989
eigenvalues EBANDS = -2574.03771743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45601789 eV
energy without entropy = -444.45466800 energy(sigma->0) = -444.45556793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5257765E-01 (-0.1411263E+00)
number of electron 325.9999634 magnetization
augmentation part 9.2823401 magnetization
Broyden mixing:
rms(total) = 0.33374E+00 rms(broyden)= 0.32808E+00
rms(prec ) = 0.36833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
2.3262 1.7404 0.9044 0.9044 0.6105 0.3579 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36763.10175401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19156955
PAW double counting = 35126.52622846 -34457.04305845
entropy T*S EENTRO = -0.06103815
eigenvalues EBANDS = -2569.90672508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40344024 eV
energy without entropy = -444.34240208 energy(sigma->0) = -444.38309418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4213208E-01 (-0.3940133E-02)
number of electron 325.9999634 magnetization
augmentation part 9.1252202 magnetization
Broyden mixing:
rms(total) = 0.62030E-01 rms(broyden)= 0.55046E-01
rms(prec ) = 0.59094E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
2.2254 2.2254 0.9219 0.9219 0.8156 0.6341 0.3561 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36761.37643139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29809837
PAW double counting = 35096.36891657 -34426.85222011
entropy T*S EENTRO = -0.02186858
eigenvalues EBANDS = -2571.76914048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36130815 eV
energy without entropy = -444.33943957 energy(sigma->0) = -444.35401862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1974781E-01 (-0.1453851E-02)
number of electron 325.9999634 magnetization
augmentation part 9.1530103 magnetization
Broyden mixing:
rms(total) = 0.24131E-01 rms(broyden)= 0.24091E-01
rms(prec ) = 0.28567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
2.3130 2.3130 1.0230 1.0230 0.9468 0.9468 0.6308 0.3570 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36761.24166392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27286727
PAW double counting = 34992.68720317 -34323.12392022
entropy T*S EENTRO = -0.01864255
eigenvalues EBANDS = -2571.94823719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38105597 eV
energy without entropy = -444.36241342 energy(sigma->0) = -444.37484178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4468018E-02 (-0.7924580E-03)
number of electron 325.9999634 magnetization
augmentation part 9.1669528 magnetization
Broyden mixing:
rms(total) = 0.49724E-01 rms(broyden)= 0.49660E-01
rms(prec ) = 0.55316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.4988 2.4988 1.4713 0.9335 0.9335 0.9436 0.7030 0.6460 0.3547 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36762.33592065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33711403
PAW double counting = 34957.07647066 -34287.50071558
entropy T*S EENTRO = -0.02068274
eigenvalues EBANDS = -2570.93312716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38552398 eV
energy without entropy = -444.36484125 energy(sigma->0) = -444.37862974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3529279E-03 (-0.8668248E-04)
number of electron 325.9999634 magnetization
augmentation part 9.1490052 magnetization
Broyden mixing:
rms(total) = 0.11812E-01 rms(broyden)= 0.11251E-01
rms(prec ) = 0.13668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.9407 2.4707 1.7472 0.9553 0.9553 1.0390 0.8783 0.8783 0.6246 0.3548
0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36762.71277251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37047547
PAW double counting = 34933.46396770 -34263.89500759
entropy T*S EENTRO = -0.01906155
eigenvalues EBANDS = -2570.58481590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38587691 eV
energy without entropy = -444.36681537 energy(sigma->0) = -444.37952306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3678478E-02 (-0.1249587E-03)
number of electron 325.9999634 magnetization
augmentation part 9.1388330 magnetization
Broyden mixing:
rms(total) = 0.16317E-01 rms(broyden)= 0.16033E-01
rms(prec ) = 0.17795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
3.2689 2.5372 1.7826 1.0497 1.0497 0.9760 0.9760 0.8599 0.8599 0.6267
0.3547 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36763.17498174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39349392
PAW double counting = 34917.83151821 -34248.26570268
entropy T*S EENTRO = -0.02012280
eigenvalues EBANDS = -2570.14509777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38955539 eV
energy without entropy = -444.36943259 energy(sigma->0) = -444.38284779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1820240E-02 (-0.4083928E-04)
number of electron 325.9999634 magnetization
augmentation part 9.1434299 magnetization
Broyden mixing:
rms(total) = 0.75130E-02 rms(broyden)= 0.75086E-02
rms(prec ) = 0.83854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
3.4055 2.3670 2.3670 1.3002 1.3002 0.9651 0.9651 0.9083 0.9083 0.8180
0.6270 0.3547 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36763.50257233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39027581
PAW double counting = 34905.18792186 -34235.61865827
entropy T*S EENTRO = -0.01959356
eigenvalues EBANDS = -2569.82008662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39137563 eV
energy without entropy = -444.37178207 energy(sigma->0) = -444.38484444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1659763E-02 (-0.2912749E-04)
number of electron 325.9999634 magnetization
augmentation part 9.1464055 magnetization
Broyden mixing:
rms(total) = 0.23404E-02 rms(broyden)= 0.22663E-02
rms(prec ) = 0.29579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
3.4529 2.5429 2.5429 1.1111 1.1111 0.9307 0.9307 1.1614 1.0961 0.8569
0.8569 0.6266 0.3547 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36763.90478455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39853127
PAW double counting = 34913.56297825 -34243.99438121
entropy T*S EENTRO = -0.01929322
eigenvalues EBANDS = -2569.42742339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39303539 eV
energy without entropy = -444.37374217 energy(sigma->0) = -444.38660432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.8165674E-03 (-0.5183726E-05)
number of electron 325.9999634 magnetization
augmentation part 9.1462174 magnetization
Broyden mixing:
rms(total) = 0.16174E-02 rms(broyden)= 0.16162E-02
rms(prec ) = 0.21404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
4.1902 2.7785 2.4828 1.7667 1.2923 1.2923 0.9566 0.9566 1.0846 0.9082
0.9082 0.8540 0.6269 0.3547 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36764.01875718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39805359
PAW double counting = 34918.00089346 -34248.43296621
entropy T*S EENTRO = -0.01932416
eigenvalues EBANDS = -2569.31308894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39385196 eV
energy without entropy = -444.37452780 energy(sigma->0) = -444.38741058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.9952572E-03 (-0.1643090E-04)
number of electron 325.9999634 magnetization
augmentation part 9.1466139 magnetization
Broyden mixing:
rms(total) = 0.17031E-02 rms(broyden)= 0.17007E-02
rms(prec ) = 0.18945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
4.3902 2.7117 2.7117 1.5664 1.5664 1.0810 1.0810 0.9545 0.9545 0.3547
0.3547 1.0702 0.8817 0.8817 0.6271 0.7109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36764.24763870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39760342
PAW double counting = 34921.06871163 -34251.50105105
entropy T*S EENTRO = -0.01930861
eigenvalues EBANDS = -2569.08450137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39484722 eV
energy without entropy = -444.37553861 energy(sigma->0) = -444.38841101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1670037E-03 (-0.2010708E-05)
number of electron 325.9999634 magnetization
augmentation part 9.1460847 magnetization
Broyden mixing:
rms(total) = 0.97341E-03 rms(broyden)= 0.96974E-03
rms(prec ) = 0.10847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
5.5738 2.8175 2.5829 2.0521 1.1931 1.1931 0.3547 0.3547 1.3066 1.3066
0.9605 0.9605 0.6268 0.9633 0.9633 0.8449 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36764.33367630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40001450
PAW double counting = 34923.88370090 -34254.31677542
entropy T*S EENTRO = -0.01935550
eigenvalues EBANDS = -2569.00025987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39501422 eV
energy without entropy = -444.37565872 energy(sigma->0) = -444.38856239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1533007E-03 (-0.4863342E-05)
number of electron 325.9999634 magnetization
augmentation part 9.1464819 magnetization
Broyden mixing:
rms(total) = 0.14836E-02 rms(broyden)= 0.14802E-02
rms(prec ) = 0.16070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
6.2417 2.9888 2.2828 2.2828 1.2371 1.2371 0.3547 0.3547 1.0104 1.0104
0.9513 0.9513 1.0824 1.0824 0.6269 0.8434 0.8434 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36764.39207971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39921945
PAW double counting = 34923.01505736 -34253.44673427
entropy T*S EENTRO = -0.01930057
eigenvalues EBANDS = -2568.94266725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39516752 eV
energy without entropy = -444.37586696 energy(sigma->0) = -444.38873400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2339144E-04 (-0.6923136E-06)
number of electron 325.9999634 magnetization
augmentation part 9.1466314 magnetization
Broyden mixing:
rms(total) = 0.14490E-02 rms(broyden)= 0.14488E-02
rms(prec ) = 0.15767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
6.8148 3.1076 2.3328 2.3328 1.4638 1.3068 1.3068 1.0063 1.0063 0.3547
0.3547 0.9602 0.9602 0.6269 1.0420 0.9368 0.9368 0.8881 0.7742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36764.38678621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39806456
PAW double counting = 34921.92914275 -34252.36072066
entropy T*S EENTRO = -0.01929822
eigenvalues EBANDS = -2568.94693059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39519091 eV
energy without entropy = -444.37589269 energy(sigma->0) = -444.38875817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4692190E-04 (-0.8257032E-06)
number of electron 325.9999634 magnetization
augmentation part 9.1464425 magnetization
Broyden mixing:
rms(total) = 0.60199E-03 rms(broyden)= 0.59797E-03
rms(prec ) = 0.65573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
6.8712 3.1548 2.3286 2.3116 1.0572 1.0572 1.2691 1.2691 1.3350 1.3350
0.3547 0.3547 0.9647 0.9647 0.9286 0.9286 0.6269 0.8250 0.7710 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36764.40691773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39832197
PAW double counting = 34922.19564688 -34252.62752680
entropy T*S EENTRO = -0.01933233
eigenvalues EBANDS = -2568.92676728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39523784 eV
energy without entropy = -444.37590550 energy(sigma->0) = -444.38879372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1778556E-04 (-0.3777853E-06)
number of electron 325.9999634 magnetization
augmentation part 9.1461773 magnetization
Broyden mixing:
rms(total) = 0.27499E-03 rms(broyden)= 0.26586E-03
rms(prec ) = 0.29886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
7.1100 3.2295 2.6319 2.1597 1.7899 0.9848 0.9848 1.3262 1.3262 0.3547
0.3547 1.1376 1.1376 0.9561 0.9561 1.0568 0.6269 0.8931 0.8931 0.8704
0.7578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36764.41350840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39859230
PAW double counting = 34922.36494965 -34252.79704670
entropy T*S EENTRO = -0.01936072
eigenvalues EBANDS = -2568.92021921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39525562 eV
energy without entropy = -444.37589490 energy(sigma->0) = -444.38880205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2873943E-04 (-0.1875117E-06)
number of electron 325.9999634 magnetization
augmentation part 9.1461517 magnetization
Broyden mixing:
rms(total) = 0.31275E-03 rms(broyden)= 0.31210E-03
rms(prec ) = 0.33803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
7.3191 3.4781 2.7022 2.2257 2.2257 1.0263 1.0263 1.2206 1.2206 0.3547
0.3547 1.1640 1.1640 0.9607 0.9607 1.0046 1.0046 0.6269 0.9421 0.8413
0.8413 0.8062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36764.42648036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39868101
PAW double counting = 34922.34698040 -34252.77905236
entropy T*S EENTRO = -0.01936367
eigenvalues EBANDS = -2568.90738685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39528436 eV
energy without entropy = -444.37592069 energy(sigma->0) = -444.38882980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1191323E-04 (-0.7478600E-07)
number of electron 325.9999634 magnetization
augmentation part 9.1462046 magnetization
Broyden mixing:
rms(total) = 0.16978E-03 rms(broyden)= 0.16949E-03
rms(prec ) = 0.18336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
7.2759 3.6042 2.7905 2.3172 2.0901 1.0698 1.0698 1.2723 1.2723 0.3547
0.3547 1.0839 1.0839 0.9566 0.9566 1.1048 1.1048 0.6269 0.8928 0.8928
0.8603 0.7882 0.7882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36764.43246618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39858108
PAW double counting = 34922.20062169 -34252.63256082
entropy T*S EENTRO = -0.01935736
eigenvalues EBANDS = -2568.90145215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39529627 eV
energy without entropy = -444.37593891 energy(sigma->0) = -444.38884382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5193586E-05 (-0.1250679E-06)
number of electron 325.9999634 magnetization
augmentation part 9.1462046 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.10946326
-Hartree energ DENC = -36764.43556285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39859689
PAW double counting = 34922.18289189 -34252.61473602
entropy T*S EENTRO = -0.01935554
eigenvalues EBANDS = -2568.89847330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39530147 eV
energy without entropy = -444.37594593 energy(sigma->0) = -444.38884962
--------------------------------------------------------------------------------------------------------
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 -89.5906 2 -89.6327 3 -89.5890 4 -89.6020 5 -89.7247
6 -89.7408 7 -89.4626 8 -89.9359 9 -89.4626 10 -89.9285
11 -90.5382 12 -89.5645 13 -89.6064 14 -89.5711 15 -89.6467
16 -89.7239 17 -89.7276 18 -89.5740 19 -89.9278 20 -89.5833
21 -89.9369 22 -89.5865 23 -89.6404 24 -89.5890 25 -89.6032
26 -89.8636 27 -89.7137 28 -89.4387 29 -89.9363 30 -89.4572
31 -89.9278 32 -89.5681 33 -89.6056 34 -89.5681 35 -89.6454
36 -89.6719 37 -89.8448 38 -89.5961 39 -89.9247 40 -89.6050
41 -89.9339 42 -90.4771 43 -76.5677 44 -76.5916 45 -76.7290
46 -76.7346 47 -76.5150 48 -76.3354 49 -76.7324 50 -76.7318
51 -76.2861 52 -76.5365 53 -76.7274 54 -76.7326 55 -76.5680
56 -76.5244 57 -76.7343 58 -76.7267 59 -39.7996 60 -40.0387
61 -40.0699 62 -39.7423 63 -40.2512 64 -40.0676 65 -40.0397
66 -40.1631 67 -39.7118 68 -40.0428 69 -40.0682 70 -39.7317
71 -40.0676 72 -40.0361 73 -38.5504 74 -68.3896 75 -80.8036
76 -80.5630 77 -80.5746 78 -81.0180 79 -79.9416 80 -79.6720
E-fermi : -0.5603 XC(G=0): -5.5577 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.1358 2.00000
3 -24.6214 2.00000
4 -24.5708 2.00000
5 -24.0769 2.00000
6 -21.4693 2.00000
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133 -3.2429 2.00000
134 -3.2146 2.00000
135 -3.2029 2.00000
136 -2.9527 2.00000
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138 -2.5325 2.00000
139 -2.4244 2.00000
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144 -2.1323 2.00000
145 -2.0879 2.00000
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149 -2.0048 2.00000
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160 -1.2033 2.00005
161 -1.0018 2.00774
162 -0.7424 2.02641
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164 -0.4288 0.11165
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166 0.8755 -0.00000
167 0.8806 -0.00000
168 0.9451 -0.00000
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170 0.9523 -0.00000
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174 1.2397 -0.00000
175 1.2890 -0.00000
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177 1.4698 -0.00000
178 1.6156 -0.00000
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180 1.8086 -0.00000
181 1.9381 -0.00000
182 1.9410 -0.00000
183 2.3099 -0.00000
184 2.3200 -0.00000
185 2.3904 -0.00000
186 2.4684 -0.00000
187 2.4708 -0.00000
188 2.5105 -0.00000
189 2.6377 -0.00000
190 2.6829 -0.00000
191 2.7011 -0.00000
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196 3.0546 -0.00000
197 3.0601 -0.00000
198 3.1415 -0.00000
199 3.2223 -0.00000
200 3.4007 -0.00000
201 3.4252 -0.00000
202 3.4289 -0.00000
203 3.4456 -0.00000
204 3.4505 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2902 2.00000
2 -25.1359 2.00000
3 -24.6208 2.00000
4 -24.5702 2.00000
5 -24.0768 2.00000
6 -21.3119 2.00000
7 -21.3105 2.00000
8 -21.2787 2.00000
9 -21.2773 2.00000
10 -21.1995 2.00000
11 -21.1694 2.00000
12 -20.9155 2.00000
13 -20.6929 2.00000
14 -20.6429 2.00000
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16 -20.6172 2.00000
17 -20.5783 2.00000
18 -20.5767 2.00000
19 -20.5732 2.00000
20 -20.5450 2.00000
21 -20.3902 2.00000
22 -20.3533 2.00000
23 -16.4398 2.00000
24 -11.5929 2.00000
25 -11.5829 2.00000
26 -10.9941 2.00000
27 -10.9525 2.00000
28 -10.7831 2.00000
29 -10.6968 2.00000
30 -10.5912 2.00000
31 -10.5748 2.00000
32 -10.5442 2.00000
33 -10.4074 2.00000
34 -10.3448 2.00000
35 -10.2728 2.00000
36 -10.1336 2.00000
37 -10.0679 2.00000
38 -10.0410 2.00000
39 -10.0030 2.00000
40 -9.5985 2.00000
41 -9.5590 2.00000
42 -9.4398 2.00000
43 -9.3774 2.00000
44 -9.3123 2.00000
45 -9.2474 2.00000
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48 -9.1102 2.00000
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50 -8.5774 2.00000
51 -8.4614 2.00000
52 -8.4168 2.00000
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140 -2.8453 2.00000
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143 -2.6715 2.00000
144 -2.6322 2.00000
145 -2.5287 2.00000
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147 -2.3988 2.00000
148 -2.2803 2.00000
149 -2.1096 2.00000
150 -2.0862 2.00000
151 -2.0826 2.00000
152 -1.9808 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6211 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28005.16827-33461.43472 27503.31038 93.52989 -101.19579 -147.41358
Hartree 32439.80613-27191.76646 31516.41554 81.99785 -102.33189 -93.17097
E(xc) -1327.94595 -1329.52393 -1327.35186 0.09142 0.00621 -0.20570
Local -64695.16142 56375.21970-63246.29510 -188.67989 207.81638 217.25087
n-local 896.86909 907.44568 909.53336 -2.50877 1.56350 0.26465
augment -25.89992 -17.44889 -26.37907 1.29214 -0.84607 5.17604
Kinetic 4559.51051 4555.35766 4506.40561 14.05394 -5.65172 16.76228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0966405 -17.5942989 -19.8044808 -0.2234167 -0.6393887 -1.3364188
in kB -2.3588882 -13.4025838 -15.0862057 -0.1701893 -0.4870590 -1.0180266
external PRESSURE = -10.2825592 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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-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.836E+00 0.466E+01 0.351E-04 0.486E-04 0.235E-04
-.365E+02 -.117E+03 0.223E+02 0.423E+02 0.123E+03 -.225E+02 -.573E+01 -.577E+01 0.200E+00 -.803E-04 -.744E-04 0.339E-04
0.380E+02 -.820E+02 0.293E+02 -.431E+02 0.829E+02 -.337E+02 0.515E+01 -.891E+00 0.439E+01 0.909E-04 -.170E-04 0.603E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.818E+00 -.467E+01 0.554E-04 0.544E-04 0.706E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.839E+00 0.471E+01 0.465E-04 -.381E-04 -.857E-04
0.351E+02 -.847E+02 -.334E+02 -.401E+02 0.856E+02 0.378E+02 0.506E+01 -.921E+00 -.444E+01 0.617E-04 -.305E-04 -.546E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.837E+00 -.471E+01 0.521E-04 -.505E-04 0.108E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.815E+00 0.466E+01 0.294E-04 0.463E-04 0.240E-04
0.126E+02 -.141E+03 -.131E+02 -.129E+02 0.147E+03 0.133E+02 0.339E+00 -.664E+01 -.228E+00 0.949E-05 0.908E-04 0.185E-04
0.174E+02 -.484E+03 -.222E+02 -.179E+02 0.480E+03 0.228E+02 0.450E+00 0.314E+01 -.622E+00 0.282E-04 0.123E-03 0.611E-04
-.207E+03 -.754E+03 -.506E+02 0.248E+03 0.768E+03 0.427E+02 -.411E+02 -.140E+02 0.788E+01 -.171E-03 0.763E-04 -.455E-04
-.430E+02 -.766E+03 0.329E+03 0.529E+02 0.786E+03 -.371E+03 -.981E+01 -.197E+02 0.428E+02 0.307E-04 -.169E-03 0.516E-03
0.478E+02 -.785E+03 -.323E+03 -.571E+02 0.803E+03 0.367E+03 0.925E+01 -.176E+02 -.435E+02 0.436E-04 0.641E-04 -.458E-03
0.196E+03 -.744E+03 0.529E+02 -.236E+03 0.756E+03 -.473E+02 0.401E+02 -.121E+02 -.560E+01 0.741E-04 0.227E-04 0.219E-03
0.156E+03 -.753E+03 -.201E+03 -.166E+03 0.761E+03 0.212E+03 0.923E+01 -.865E+01 -.115E+02 0.349E-03 0.394E-03 0.119E-03
-.189E+03 -.687E+03 0.250E+03 0.199E+03 0.687E+03 -.263E+03 -.103E+02 -.156E+00 0.128E+02 -.698E-03 0.477E-03 0.114E-02
-----------------------------------------------------------------------------------------------
-.703E+02 0.215E+01 0.584E+01 0.853E-13 0.159E-11 -.227E-12 0.704E+02 -.214E+01 -.585E+01 0.127E-02 0.316E-02 0.176E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50082 7.77610 0.68516 -0.000306 0.000188 0.009274
6.50184 9.75608 4.82071 -0.006399 -0.013344 0.001406
0.75269 7.77396 2.09361 -0.004147 -0.003607 -0.007606
0.75267 9.70487 3.44747 -0.010408 -0.021525 0.001740
6.55066 13.69715 4.72280 -0.016201 0.014999 0.002405
0.78784 13.60426 3.33598 0.021629 0.007570 0.031201
6.51862 11.61180 0.70182 -0.014566 -0.014585 -0.004195
6.47404 5.80362 4.79105 -0.000670 0.000290 -0.000903
0.76047 11.60610 2.09142 0.019171 -0.011832 0.018409
0.72611 5.78529 3.40498 -0.000478 0.005885 -0.003684
2.57666 16.61884 5.69427 0.012152 -0.013232 0.015840
6.50316 7.79028 6.11806 0.000996 -0.000795 -0.004097
6.50874 9.71502 10.17612 0.000023 -0.030691 -0.002332
0.75665 7.79980 7.51573 -0.002758 -0.012687 -0.006773
0.76028 9.77627 8.80183 0.005668 -0.013574 0.001834
6.52138 13.60695 10.28669 0.013929 -0.010170 -0.008434
0.77264 13.70596 8.92864 0.005494 -0.008936 -0.011876
6.51395 11.75066 6.10013 -0.005315 -0.008443 0.012613
6.47416 5.78414 10.21507 0.004070 0.011470 0.006610
0.75707 11.77014 7.51298 -0.001471 0.020032 0.014791
0.72770 5.80562 8.83159 -0.000900 -0.000847 0.001970
2.66762 7.77296 0.68542 0.008598 0.001974 0.008666
2.67107 9.75038 4.81550 0.002971 -0.003691 -0.006566
4.58416 7.77447 2.09228 0.003614 0.004922 -0.001663
4.58866 9.70812 3.44406 0.012563 -0.017546 -0.007918
2.71611 13.64490 4.68893 0.008479 -0.027657 -0.003383
4.64675 13.61378 3.33676 -0.037775 0.008792 0.033143
2.67968 11.59800 0.72369 0.010177 0.002382 -0.024334
2.64239 5.80147 4.79015 0.006077 -0.004395 -0.002534
4.60865 11.61225 2.08675 -0.018583 0.012082 0.037055
4.55792 5.78607 3.40459 0.005487 0.009285 -0.005597
2.67068 7.78823 6.11512 -0.000903 -0.016659 0.004741
2.67358 9.71189 10.17966 0.000557 -0.014868 0.007533
4.58603 7.79218 7.51393 0.005374 -0.010156 -0.003196
4.59103 9.76151 8.80557 -0.002987 -0.007190 0.006205
2.67503 13.58540 10.31076 0.003286 -0.000033 -0.008412
4.58454 13.63613 8.94633 -0.017710 0.022454 -0.016240
2.67281 11.73236 6.10830 0.005682 0.026854 -0.002219
2.64243 5.78263 10.21629 0.000705 0.004544 0.007014
4.59492 11.74044 7.50281 0.003590 0.011880 0.012184
4.55779 5.80271 8.83162 0.002592 -0.006478 0.002753
4.59348 16.65701 8.05770 0.025211 -0.018048 -0.040364
2.72860 15.00086 5.63501 0.047557 0.011703 -0.015912
0.85225 14.93421 2.30263 -0.007843 -0.005920 -0.002433
2.55945 4.50355 5.86645 -0.001293 -0.003124 0.003880
0.64192 4.47645 2.34129 0.000787 0.002074 0.000677
2.77394 14.91067 0.50591 0.010580 -0.003212 0.015504
0.91739 15.14235 8.11389 -0.016287 -0.028081 0.023817
2.55853 4.47594 0.44487 -0.000468 -0.003366 -0.000127
0.64411 4.51512 7.74612 -0.001290 0.000600 -0.000829
6.50070 15.06135 5.66299 -0.098574 -0.109326 -0.026542
4.70482 14.93339 2.29352 -0.001177 -0.013008 -0.005564
6.39004 4.50692 5.86885 0.000362 0.000019 0.001886
4.47481 4.47705 2.34101 0.000976 0.002367 0.001439
6.60281 14.93650 0.48087 -0.007749 -0.000769 0.007606
4.54658 15.03255 8.06559 -0.029274 -0.034363 -0.003235
6.39058 4.47754 0.44411 0.001414 0.004907 -0.002494
4.47475 4.51145 7.74748 -0.000884 -0.006174 -0.001074
0.08840 15.02566 1.64776 -0.003800 0.010223 0.004959
7.15054 4.42444 6.52117 0.003387 -0.000138 0.001350
1.40015 4.38896 1.68866 0.002411 0.001942 0.001450
2.00766 15.03185 1.15183 0.001488 -0.012377 -0.008380
0.15974 15.74928 8.00591 -0.061170 0.004319 0.008570
7.14852 4.39106 1.09742 0.000431 0.001901 -0.001856
1.40515 4.42832 7.09494 0.002783 0.002295 0.000826
7.20727 15.73628 5.61765 0.058088 0.072010 -0.017376
3.92969 15.02923 1.65105 0.007236 0.003472 0.011295
3.31954 4.41962 6.51880 0.003085 0.002328 0.001795
5.23281 4.39084 1.68791 0.000848 0.000608 0.001301
5.83684 15.03776 1.13445 0.003055 0.008282 -0.001111
3.31666 4.38991 1.09791 0.001602 0.000738 -0.000596
5.23573 4.42755 7.09580 0.002679 -0.000600 -0.000171
3.46118 18.33212 6.95991 -0.000804 -0.020495 -0.009878
3.51678 17.29016 6.92213 -0.047458 0.036618 0.021098
6.13422 17.06203 7.80177 -0.023771 -0.000649 0.020922
2.89212 17.23332 4.25617 0.055999 -0.014141 -0.015255
4.29458 17.22043 9.52275 -0.004820 -0.006577 -0.015926
0.99491 16.92374 5.87123 0.013423 0.045274 -0.014203
3.39365 20.06486 7.06605 0.023564 0.035326 -0.033323
4.40917 19.85738 5.80056 0.018385 0.140701 -0.017156
-----------------------------------------------------------------------------------
total drift: 0.039427 0.021026 -0.010592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3953014676 eV
energy without entropy= -444.3759459281 energy(sigma->0) = -444.38884962
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.925 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.926 0.163 1.793
6 0.709 0.929 0.151 1.789
7 0.725 0.942 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.725 0.943 0.060 1.728
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.709 0.930 0.152 1.791
17 0.705 0.924 0.163 1.792
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.711
24 0.724 0.924 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.165 1.788
27 0.710 0.926 0.151 1.787
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.932 0.152 1.794
37 0.704 0.920 0.167 1.791
38 0.724 0.922 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.486 2.070
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.941 0.010 4.196
49 1.247 2.931 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 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.978 0.005 4.219
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 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.959 2.264 0.008 3.232
75 1.472 3.753 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.471 3.756 0.005 5.232
79 1.503 3.557 0.004 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 772.579
User time (sec): 770.807
System time (sec): 1.772
Elapsed time (sec): 772.620
Maximum memory used (kb): 1578884.
Average memory used (kb): N/A
Minor page faults: 173725
Major page faults: 0
Voluntary context switches: 8532