iterations/neb0_image07_iter2_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 08:09:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.859 0.543 0.439- 51 1.63 6 2.37 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.349 0.655 0.519- 76 1.54 43 1.68 74 1.70 78 1.71 80 1.85
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.59 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.096 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 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.350 0.540 0.436- 43 1.63 6 2.37 27 2.37 38 2.37
27 0.606 0.542 0.313- 52 1.67 26 2.37 5 2.37 30 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.40
37 0.600 0.541 0.820- 56 1.63 36 2.38 40 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.595 0.662 0.741- 77 1.60 75 1.60 56 1.65 74 1.68
43 0.327 0.590 0.528- 26 1.63 11 1.68
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.67
48 0.109 0.602 0.771- 63 0.86 17 1.59
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.867 0.592 0.535- 66 0.98 5 1.63
52 0.617 0.591 0.208- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.596 0.743- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 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 0.107- 47 1.01
63 0.087 0.626 0.716- 48 0.86
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.533- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.446 0.745 0.645- 79 1.20
74 0.459 0.687 0.634- 42 1.68 11 1.70
75 0.794 0.679 0.722- 42 1.60
76 0.304 0.682 0.395- 11 1.54
77 0.545 0.680 0.877- 42 1.60
78 0.142 0.665 0.575- 11 1.71
79 0.433 0.792 0.664- 73 1.20
80 0.550 0.693 0.482- 11 1.85
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)
0.849148860 0.307748430 0.062516320
0.849779470 0.385305970 0.444305310
0.099052010 0.307501900 0.192538140
0.099379650 0.383471200 0.317723100
0.858909380 0.542670930 0.438896440
0.103067310 0.537601290 0.305269990
0.847270050 0.458933330 0.066408120
0.845529820 0.229843770 0.442200500
0.099194210 0.458546650 0.192135130
0.095332940 0.229086500 0.313761850
0.348930380 0.655437050 0.518634190
0.849701910 0.308139440 0.564894480
0.849401340 0.384429420 0.938911850
0.099358980 0.309218220 0.694528320
0.100357320 0.387757080 0.812939360
0.852261870 0.537489520 0.950492010
0.103000990 0.542669500 0.820569000
0.851195550 0.464362870 0.560734380
0.845507040 0.229084580 0.942559900
0.100851580 0.466037490 0.690890420
0.095668190 0.230220400 0.814952520
0.349182430 0.307768890 0.062653200
0.349950690 0.384662000 0.443624080
0.599255540 0.307931040 0.192529080
0.600247550 0.384006080 0.317781920
0.350492510 0.539775800 0.435708020
0.605912960 0.542089170 0.312619680
0.353261810 0.458703180 0.068353870
0.345210740 0.229504020 0.442104480
0.601665730 0.461105700 0.198936970
0.595401470 0.229486350 0.313902460
0.348753760 0.307710060 0.564698930
0.350920800 0.384539790 0.939460410
0.599110770 0.308496850 0.693463950
0.600083340 0.386561540 0.812011200
0.352919470 0.537064090 0.952926360
0.600046320 0.541093850 0.819687630
0.350893290 0.463112230 0.561175040
0.345628970 0.229111590 0.942724240
0.601100880 0.464749050 0.690832210
0.595510400 0.229840960 0.814743470
0.594830570 0.661754360 0.740832510
0.327203670 0.589723200 0.528479440
0.112803790 0.589637950 0.209343870
0.334469070 0.177995220 0.540535750
0.084236750 0.177348470 0.215980710
0.362874510 0.589426530 0.046549760
0.108946950 0.601844670 0.770587120
0.334488070 0.177582820 0.041054000
0.084686410 0.179591150 0.714108240
0.867161160 0.592131110 0.534970270
0.617328200 0.590572000 0.208109720
0.834262450 0.178463000 0.540980750
0.584643060 0.177815730 0.215899970
0.862026070 0.590033500 0.043751010
0.594656960 0.596455780 0.742836360
0.834532210 0.177564830 0.040916650
0.584408100 0.179017810 0.714459590
0.012836530 0.594138410 0.149482100
0.933439600 0.175188520 0.601180120
0.183195950 0.173812220 0.155828050
0.262909390 0.593982520 0.106918340
0.087017550 0.625602810 0.715638340
0.933459110 0.173993940 0.101115080
0.184123040 0.175843160 0.654237340
0.950688150 0.621345210 0.532845070
0.514831130 0.595148290 0.150506770
0.433446390 0.174671820 0.600839630
0.683602910 0.174223240 0.155749000
0.762953200 0.594040830 0.105551370
0.433500760 0.174077520 0.101192250
0.683708560 0.175541810 0.654384780
0.445727500 0.745494690 0.644856330
0.459183000 0.686735430 0.633904830
0.794009640 0.678765870 0.721829340
0.304349020 0.681919980 0.395034970
0.545233350 0.680376130 0.877046060
0.142440640 0.664684890 0.575069580
0.433455260 0.792148250 0.663749170
0.549925710 0.692872870 0.482098550
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)
0.84914886 0.30774843 0.06251632
0.84977947 0.38530597 0.44430531
0.09905201 0.30750190 0.19253814
0.09937965 0.38347120 0.31772310
0.85890938 0.54267093 0.43889644
0.10306731 0.53760129 0.30526999
0.84727005 0.45893333 0.06640812
0.84552982 0.22984377 0.44220050
0.09919421 0.45854665 0.19213513
0.09533294 0.22908650 0.31376185
0.34893038 0.65543705 0.51863419
0.84970191 0.30813944 0.56489448
0.84940134 0.38442942 0.93891185
0.09935898 0.30921822 0.69452832
0.10035732 0.38775708 0.81293936
0.85226187 0.53748952 0.95049201
0.10300099 0.54266950 0.82056900
0.85119555 0.46436287 0.56073438
0.84550704 0.22908458 0.94255990
0.10085158 0.46603749 0.69089042
0.09566819 0.23022040 0.81495252
0.34918243 0.30776889 0.06265320
0.34995069 0.38466200 0.44362408
0.59925554 0.30793104 0.19252908
0.60024755 0.38400608 0.31778192
0.35049251 0.53977580 0.43570802
0.60591296 0.54208917 0.31261968
0.35326181 0.45870318 0.06835387
0.34521074 0.22950402 0.44210448
0.60166573 0.46110570 0.19893697
0.59540147 0.22948635 0.31390246
0.34875376 0.30771006 0.56469893
0.35092080 0.38453979 0.93946041
0.59911077 0.30849685 0.69346395
0.60008334 0.38656154 0.81201120
0.35291947 0.53706409 0.95292636
0.60004632 0.54109385 0.81968763
0.35089329 0.46311223 0.56117504
0.34562897 0.22911159 0.94272424
0.60110088 0.46474905 0.69083221
0.59551040 0.22984096 0.81474347
0.59483057 0.66175436 0.74083251
0.32720367 0.58972320 0.52847944
0.11280379 0.58963795 0.20934387
0.33446907 0.17799522 0.54053575
0.08423675 0.17734847 0.21598071
0.36287451 0.58942653 0.04654976
0.10894695 0.60184467 0.77058712
0.33448807 0.17758282 0.04105400
0.08468641 0.17959115 0.71410824
0.86716116 0.59213111 0.53497027
0.61732820 0.59057200 0.20810972
0.83426245 0.17846300 0.54098075
0.58464306 0.17781573 0.21589997
0.86202607 0.59003350 0.04375101
0.59465696 0.59645578 0.74283636
0.83453221 0.17756483 0.04091665
0.58440810 0.17901781 0.71445959
0.01283653 0.59413841 0.14948210
0.93343960 0.17518852 0.60118012
0.18319595 0.17381222 0.15582805
0.26290939 0.59398252 0.10691834
0.08701755 0.62560281 0.71563834
0.93345911 0.17399394 0.10111508
0.18412304 0.17584316 0.65423734
0.95068815 0.62134521 0.53284507
0.51483113 0.59514829 0.15050677
0.43344639 0.17467182 0.60083963
0.68360291 0.17422324 0.15574900
0.76295320 0.59404083 0.10555137
0.43350076 0.17407752 0.10119225
0.68370856 0.17554181 0.65438478
0.44572750 0.74549469 0.64485633
0.45918300 0.68673543 0.63390483
0.79400964 0.67876587 0.72182934
0.30434902 0.68191998 0.39503497
0.54523335 0.68037613 0.87704606
0.14244064 0.66468489 0.57506958
0.43345526 0.79214825 0.66374917
0.54992571 0.69287287 0.48209855
position of ions in cartesian coordinates (Angst):
6.50711263 7.79409829 0.67750561
6.51194506 9.75833606 4.81505216
0.75904546 7.78785462 2.08658588
0.76155620 9.71186831 3.44324784
6.58190847 13.74379251 4.75643483
0.78981510 13.61539779 3.30829025
6.49271512 11.62303730 0.71968206
6.47937956 5.82106929 4.79224179
0.76013515 11.61324417 2.08221836
0.73054585 5.80189052 3.40031875
2.67388839 16.59972982 5.62057356
6.51135071 7.80400109 6.12190835
6.50904741 9.73613638 10.17523184
0.76139780 7.83132248 7.52678398
0.76904818 9.82041336 8.81003521
6.53096794 13.61256708 10.30072904
0.78930689 13.74375629 8.89271960
6.52279662 11.76054692 6.07682427
6.47920500 5.80184189 10.21476670
0.77283574 11.80295868 7.48735911
0.73311491 5.83060789 8.83185235
2.67581988 7.79461646 0.67898902
2.68170713 9.74202674 4.80766950
4.59215513 7.79872311 2.08648770
4.59975700 9.72541478 3.44388529
2.68585915 13.67046987 4.72188110
4.64317160 13.72905874 3.38794075
2.70708058 11.61720848 0.74076866
2.64538442 5.81246471 4.79120120
4.61062466 11.67805518 2.15593167
4.56262100 5.81201720 3.40184257
2.67253494 7.79312652 6.11978913
2.68914118 9.73893163 10.18117672
4.59104574 7.81305292 7.51524913
4.59849864 9.79013487 8.79997650
2.70445719 13.60179256 10.32711072
4.59821495 13.70385106 8.88316797
2.68893037 11.72887296 6.08159981
2.64858936 5.80252595 10.21654770
4.60629615 11.77032739 7.48672828
4.56345575 5.82099812 8.82958682
4.55824614 16.75972327 8.02859453
2.50739444 14.93544771 5.72726910
0.86442672 14.93328865 2.26871395
2.56306993 4.50794254 5.85792646
0.64551464 4.49156282 2.34063911
2.78074366 14.92793418 0.50447185
0.83487137 15.24243848 8.35105297
2.56321553 4.49749802 0.44491287
0.64896043 4.54836138 7.73897667
6.64514269 14.99643092 5.79761191
4.73064773 14.95694459 2.25533914
6.39303658 4.51978963 5.86274904
4.48017823 4.50339674 2.33976411
6.60579198 14.94330643 0.47414107
4.55691575 15.10595838 8.05031077
6.39510378 4.49704240 0.44342437
4.47837771 4.53384086 7.74278434
0.09836761 15.04726820 1.61997638
7.15304100 4.43685950 6.51514527
1.40384888 4.40200305 1.68874909
2.01470095 15.04332010 1.15870185
0.66682419 15.84414189 7.75555876
7.15319051 4.40660532 1.09581041
1.41095327 4.45343904 7.09014016
7.28521836 15.73631306 5.77458056
3.94520243 15.07284462 1.63108100
3.32154303 4.42377345 6.51145529
5.23851746 4.41241262 1.68789241
5.84658667 15.04479687 1.14388764
3.32195967 4.40872209 1.09664672
5.23932707 4.44580699 7.09173800
3.41565441 18.88054762 6.98847571
3.51876525 17.39239885 6.86979146
6.08457527 17.19056018 7.82265223
2.33225698 17.27044180 4.28109668
4.17817768 17.23134194 9.50477618
1.09153687 16.83394246 6.23217856
3.32161100 20.06210501 7.19322233
4.21413571 17.54783688 5.22462733
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2360
Maximum index for augmentation-charges 4215 (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) : 0.2110831E+04 (-0.1160659E+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 = 23722.93010713
-Hartree energ DENC = -37889.69670610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70108234
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01581305
eigenvalues EBANDS = -533.17483832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2110.83118488 eV
energy without entropy = 2110.84699793 energy(sigma->0) = 2110.83645590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2246769E+04 (-0.2158022E+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 = 23722.93010713
-Hartree energ DENC = -37889.69670610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70108234
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00797634
eigenvalues EBANDS = -2779.96750582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.93769322 eV
energy without entropy = -135.94566956 energy(sigma->0) = -135.94035200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3267671E+03 (-0.3215937E+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 = 23722.93010713
-Hartree energ DENC = -37889.69670610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70108234
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02087893
eigenvalues EBANDS = -3106.70571847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.70476114 eV
energy without entropy = -462.68388221 energy(sigma->0) = -462.69780150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1297639E+02 (-0.1293115E+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 = 23722.93010713
-Hartree energ DENC = -37889.69670610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70108234
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01977269
eigenvalues EBANDS = -3119.68321687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.68115330 eV
energy without entropy = -475.66138061 energy(sigma->0) = -475.67456241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4411647E+00 (-0.4409333E+00)
number of electron 325.9999854 magnetization
augmentation part 12.3061716 magnetization
Broyden mixing:
rms(total) = 0.43361E+01 rms(broyden)= 0.43329E+01
rms(prec ) = 0.45262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -37889.69670610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70108234
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01973326
eigenvalues EBANDS = -3120.12442099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.12231800 eV
energy without entropy = -476.10258474 energy(sigma->0) = -476.11574025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2957649E+02 (-0.1488586E+02)
number of electron 325.9999849 magnetization
augmentation part 9.3967907 magnetization
Broyden mixing:
rms(total) = 0.27350E+01 rms(broyden)= 0.27319E+01
rms(prec ) = 0.27865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9040
0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38297.12466285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.41913844
PAW double counting = 19992.04897698 -19323.37365531
entropy T*S EENTRO = 0.02364904
eigenvalues EBANDS = -2703.35125122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.54582357 eV
energy without entropy = -446.56947261 energy(sigma->0) = -446.55370659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2887635E+01 (-0.2287921E+01)
number of electron 325.9999869 magnetization
augmentation part 8.9718044 magnetization
Broyden mixing:
rms(total) = 0.12272E+01 rms(broyden)= 0.12267E+01
rms(prec ) = 0.12536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38335.53414019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11799191
PAW double counting = 27064.63603566 -26395.67299518
entropy T*S EENTRO = -0.04473104
eigenvalues EBANDS = -2665.97233137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65818887 eV
energy without entropy = -443.61345783 energy(sigma->0) = -443.64327852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4432595E+00 (-0.3904185E+00)
number of electron 325.9999863 magnetization
augmentation part 9.1835088 magnetization
Broyden mixing:
rms(total) = 0.54851E+00 rms(broyden)= 0.54838E+00
rms(prec ) = 0.56502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
0.9378 0.9378 2.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38344.48921386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22702412
PAW double counting = 31171.74013313 -30502.33487428
entropy T*S EENTRO = -0.03339798
eigenvalues EBANDS = -2659.13658183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21492935 eV
energy without entropy = -443.18153137 energy(sigma->0) = -443.20379669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8885681E-01 (-0.2158637E+00)
number of electron 325.9999878 magnetization
augmentation part 9.4742230 magnetization
Broyden mixing:
rms(total) = 0.54650E+00 rms(broyden)= 0.54255E+00
rms(prec ) = 0.61942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.2835 0.9516 0.9516 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38380.71539098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70496061
PAW double counting = 34289.92720076 -33620.56197992
entropy T*S EENTRO = -0.03843937
eigenvalues EBANDS = -2626.43211859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.30378616 eV
energy without entropy = -443.26534678 energy(sigma->0) = -443.29097303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.1317663E+00 (-0.6450365E+00)
number of electron 325.9999856 magnetization
augmentation part 9.1246339 magnetization
Broyden mixing:
rms(total) = 0.46731E+00 rms(broyden)= 0.45964E+00
rms(prec ) = 0.52073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
2.3923 1.0073 1.0073 0.9443 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38392.46391369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02678611
PAW double counting = 35080.13402345 -34410.94385840
entropy T*S EENTRO = 0.01977619
eigenvalues EBANDS = -2616.02034741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43555243 eV
energy without entropy = -443.45532861 energy(sigma->0) = -443.44214449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2797465E+00 (-0.2557792E-01)
number of electron 325.9999861 magnetization
augmentation part 9.1487713 magnetization
Broyden mixing:
rms(total) = 0.23226E+00 rms(broyden)= 0.23220E+00
rms(prec ) = 0.26067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
2.3879 1.3106 0.9019 0.9019 0.8740 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38397.59887222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45005214
PAW double counting = 35285.06308489 -34615.83957046
entropy T*S EENTRO = -0.02362517
eigenvalues EBANDS = -2611.01885644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15580592 eV
energy without entropy = -443.13218075 energy(sigma->0) = -443.14793087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2807037E-01 (-0.2573692E-01)
number of electron 325.9999866 magnetization
augmentation part 9.2287303 magnetization
Broyden mixing:
rms(total) = 0.56173E-01 rms(broyden)= 0.51519E-01
rms(prec ) = 0.56465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.3949 1.9344 0.9197 0.9197 0.7436 0.7436 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38397.33838965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47786346
PAW double counting = 35188.36460870 -34519.01250967
entropy T*S EENTRO = -0.04662509
eigenvalues EBANDS = -2611.38466465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.12773556 eV
energy without entropy = -443.08111047 energy(sigma->0) = -443.11219386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1367778E-01 (-0.1950610E-02)
number of electron 325.9999866 magnetization
augmentation part 9.2304169 magnetization
Broyden mixing:
rms(total) = 0.31683E-01 rms(broyden)= 0.31500E-01
rms(prec ) = 0.35619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
2.5450 2.1065 0.9594 0.9594 0.9235 0.9235 0.7042 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38397.27510037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53904993
PAW double counting = 35102.84948922 -34433.46136682
entropy T*S EENTRO = -0.04517116
eigenvalues EBANDS = -2611.56029548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.14141334 eV
energy without entropy = -443.09624218 energy(sigma->0) = -443.12635629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3371852E-02 (-0.5498384E-03)
number of electron 325.9999866 magnetization
augmentation part 9.2366470 magnetization
Broyden mixing:
rms(total) = 0.29088E-01 rms(broyden)= 0.28995E-01
rms(prec ) = 0.34119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
2.6992 2.3870 0.9963 0.9963 0.9313 0.9313 0.8405 0.8405 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38397.53527882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.60413341
PAW double counting = 35070.08990715 -34400.69073356
entropy T*S EENTRO = -0.04686313
eigenvalues EBANDS = -2611.37793158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.14478519 eV
energy without entropy = -443.09792206 energy(sigma->0) = -443.12916415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.3251721E-02 (-0.6636781E-03)
number of electron 325.9999865 magnetization
augmentation part 9.2245579 magnetization
Broyden mixing:
rms(total) = 0.30730E-01 rms(broyden)= 0.30318E-01
rms(prec ) = 0.35247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.8488 2.4262 1.4416 0.9027 0.9027 0.9378 0.9378 0.7926 0.6806 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38397.17047144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.63174261
PAW double counting = 35024.78658930 -34355.37855693
entropy T*S EENTRO = -0.03936398
eigenvalues EBANDS = -2611.78995781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.14803691 eV
energy without entropy = -443.10867293 energy(sigma->0) = -443.13491559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1182623E-02 (-0.1848610E-03)
number of electron 325.9999865 magnetization
augmentation part 9.2321128 magnetization
Broyden mixing:
rms(total) = 0.88056E-02 rms(broyden)= 0.86481E-02
rms(prec ) = 0.11110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
2.9127 2.4336 1.6553 1.0133 1.0133 0.9493 0.9493 0.2555 0.7693 0.7352
0.6314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38396.88041157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64278725
PAW double counting = 35012.16075308 -34342.75493448
entropy T*S EENTRO = -0.04315567
eigenvalues EBANDS = -2612.08623950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.14921954 eV
energy without entropy = -443.10606387 energy(sigma->0) = -443.13483432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1885130E-02 (-0.7276454E-04)
number of electron 325.9999865 magnetization
augmentation part 9.2332363 magnetization
Broyden mixing:
rms(total) = 0.58035E-02 rms(broyden)= 0.57852E-02
rms(prec ) = 0.78668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
3.1947 2.4869 1.8539 0.2555 1.0187 1.0187 0.8578 0.8578 0.9036 0.9036
0.7807 0.6392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38396.54855462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64741346
PAW double counting = 35009.37454338 -34339.97084780
entropy T*S EENTRO = -0.04327567
eigenvalues EBANDS = -2612.42236475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15110467 eV
energy without entropy = -443.10782900 energy(sigma->0) = -443.13667945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2931828E-02 (-0.8677563E-04)
number of electron 325.9999866 magnetization
augmentation part 9.2377371 magnetization
Broyden mixing:
rms(total) = 0.12092E-01 rms(broyden)= 0.11992E-01
rms(prec ) = 0.14098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
3.5838 2.7191 2.3394 1.0062 1.0062 1.0102 1.0102 1.0192 1.0192 0.2555
0.7438 0.7438 0.5934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38396.05445946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.65331023
PAW double counting = 35009.60297223 -34340.20032879
entropy T*S EENTRO = -0.04506384
eigenvalues EBANDS = -2612.92244822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15403650 eV
energy without entropy = -443.10897266 energy(sigma->0) = -443.13901522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1899733E-02 (-0.5373741E-04)
number of electron 325.9999866 magnetization
augmentation part 9.2343769 magnetization
Broyden mixing:
rms(total) = 0.42415E-02 rms(broyden)= 0.41886E-02
rms(prec ) = 0.48237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
4.0890 2.6157 2.4997 1.0408 1.0408 1.0032 1.0032 0.2555 0.9575 0.9575
0.7931 0.7931 0.6830 0.5767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38395.62601532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.65627091
PAW double counting = 35021.11059418 -34351.71245353
entropy T*S EENTRO = -0.04368997
eigenvalues EBANDS = -2613.35262385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15593623 eV
energy without entropy = -443.11224626 energy(sigma->0) = -443.14137290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6520451E-03 (-0.1757884E-04)
number of electron 325.9999865 magnetization
augmentation part 9.2332066 magnetization
Broyden mixing:
rms(total) = 0.22581E-02 rms(broyden)= 0.21997E-02
rms(prec ) = 0.25094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
4.4658 2.7358 2.5798 1.2997 1.0243 1.0243 1.0449 1.0449 0.2555 0.9658
0.9658 0.7651 0.7651 0.7333 0.5926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38395.41019417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.65696290
PAW double counting = 35023.77364598 -34354.37600839
entropy T*S EENTRO = -0.04322503
eigenvalues EBANDS = -2613.56975090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15658827 eV
energy without entropy = -443.11336324 energy(sigma->0) = -443.14217993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4287785E-03 (-0.7827806E-05)
number of electron 325.9999865 magnetization
augmentation part 9.2338070 magnetization
Broyden mixing:
rms(total) = 0.10787E-02 rms(broyden)= 0.10766E-02
rms(prec ) = 0.12868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
5.4824 2.7889 2.5390 1.8717 1.1137 1.1137 0.2555 0.9868 0.9868 0.9212
0.9212 0.8669 0.8077 0.8077 0.6655 0.5843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38395.17133112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.65307761
PAW double counting = 35026.29589342 -34356.89669367
entropy T*S EENTRO = -0.04329068
eigenvalues EBANDS = -2613.80665395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15701705 eV
energy without entropy = -443.11372637 energy(sigma->0) = -443.14258683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2591304E-03 (-0.3146691E-05)
number of electron 325.9999866 magnetization
augmentation part 9.2340652 magnetization
Broyden mixing:
rms(total) = 0.13371E-02 rms(broyden)= 0.13345E-02
rms(prec ) = 0.15041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
6.7104 3.0252 2.4916 2.2280 0.2555 1.0090 1.0090 1.0466 1.0466 1.0673
1.0673 0.9352 0.9352 0.7606 0.7606 0.7107 0.5872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38394.99426776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.65101565
PAW double counting = 35025.59204245 -34356.19178343
entropy T*S EENTRO = -0.04342906
eigenvalues EBANDS = -2613.98283537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15727618 eV
energy without entropy = -443.11384712 energy(sigma->0) = -443.14279983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1402560E-03 (-0.1622241E-05)
number of electron 325.9999865 magnetization
augmentation part 9.2339588 magnetization
Broyden mixing:
rms(total) = 0.91050E-03 rms(broyden)= 0.91031E-03
rms(prec ) = 0.10256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
7.0520 2.9200 2.4154 2.4154 1.0796 1.0796 0.2555 0.9884 0.9884 1.1091
1.0393 1.0393 0.8591 0.8591 0.8083 0.8083 0.6935 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38394.86614087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64929482
PAW double counting = 35025.31453230 -34355.91401660
entropy T*S EENTRO = -0.04339244
eigenvalues EBANDS = -2614.10967500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15741644 eV
energy without entropy = -443.11402400 energy(sigma->0) = -443.14295229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3685364E-04 (-0.1045699E-05)
number of electron 325.9999865 magnetization
augmentation part 9.2335105 magnetization
Broyden mixing:
rms(total) = 0.74993E-03 rms(broyden)= 0.73721E-03
rms(prec ) = 0.85078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
7.1006 2.9421 2.4688 2.4688 1.0839 1.0839 0.2555 1.0852 1.0852 1.0531
1.0531 1.0078 1.0078 0.9127 0.9127 0.7946 0.7946 0.7115 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38394.83194263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64958835
PAW double counting = 35024.85408836 -34355.45380267
entropy T*S EENTRO = -0.04320926
eigenvalues EBANDS = -2614.14415678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15745329 eV
energy without entropy = -443.11424403 energy(sigma->0) = -443.14305021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2953467E-04 (-0.3500182E-06)
number of electron 325.9999865 magnetization
augmentation part 9.2335961 magnetization
Broyden mixing:
rms(total) = 0.37919E-03 rms(broyden)= 0.37899E-03
rms(prec ) = 0.44920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
7.3204 2.9387 2.4762 2.4762 1.4204 1.4204 1.1213 1.1213 0.2555 1.1572
1.1572 0.9972 0.9972 0.9231 0.9231 0.8018 0.8018 0.7344 0.7344 0.5879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38394.79665073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64931312
PAW double counting = 35024.60691348 -34355.20654976
entropy T*S EENTRO = -0.04325699
eigenvalues EBANDS = -2614.17923328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15748283 eV
energy without entropy = -443.11422583 energy(sigma->0) = -443.14306383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3123351E-04 (-0.4030694E-06)
number of electron 325.9999865 magnetization
augmentation part 9.2337236 magnetization
Broyden mixing:
rms(total) = 0.30203E-03 rms(broyden)= 0.29950E-03
rms(prec ) = 0.32705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
7.3623 2.9983 2.5210 2.5210 1.5956 1.0911 1.0911 1.0769 1.0769 1.0969
1.0969 0.2555 1.0563 1.0563 0.8365 0.8365 0.9046 0.7707 0.7707 0.7078
0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38394.74891911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64894464
PAW double counting = 35024.41148143 -34355.01111654
entropy T*S EENTRO = -0.04330494
eigenvalues EBANDS = -2614.22658087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15751406 eV
energy without entropy = -443.11420912 energy(sigma->0) = -443.14307908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1151884E-04 (-0.8041300E-07)
number of electron 325.9999865 magnetization
augmentation part 9.2337245 magnetization
Broyden mixing:
rms(total) = 0.21374E-03 rms(broyden)= 0.21355E-03
rms(prec ) = 0.23623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
7.5660 3.0395 3.0395 2.5392 2.3522 1.3347 1.3347 1.1205 1.1205 0.2555
1.0157 1.0157 1.0237 1.0237 1.0379 0.8976 0.8976 0.8025 0.8025 0.7236
0.7236 0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38394.72640429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64876654
PAW double counting = 35024.31135397 -34354.91108188
entropy T*S EENTRO = -0.04331050
eigenvalues EBANDS = -2614.24883076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15752558 eV
energy without entropy = -443.11421508 energy(sigma->0) = -443.14308874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1544100E-04 (-0.3228874E-06)
number of electron 325.9999865 magnetization
augmentation part 9.2337707 magnetization
Broyden mixing:
rms(total) = 0.28492E-03 rms(broyden)= 0.28431E-03
rms(prec ) = 0.31036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
7.6058 3.3300 3.1788 2.5509 2.2658 1.1642 1.1642 0.2555 1.0563 1.0563
1.0182 1.0182 0.9298 0.9298 1.0750 1.0750 0.9124 0.9124 0.7886 0.7886
0.5880 0.7628 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38394.68617855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64845688
PAW double counting = 35024.06050608 -34354.66039334
entropy T*S EENTRO = -0.04332817
eigenvalues EBANDS = -2614.28858526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15754102 eV
energy without entropy = -443.11421285 energy(sigma->0) = -443.14309830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2104553E-05 (-0.7370812E-07)
number of electron 325.9999865 magnetization
augmentation part 9.2337707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23722.93010713
-Hartree energ DENC = -38394.68060943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64853732
PAW double counting = 35024.12970668 -34354.72952543
entropy T*S EENTRO = -0.04331067
eigenvalues EBANDS = -2614.29432293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15754312 eV
energy without entropy = -443.11423245 energy(sigma->0) = -443.14310623
--------------------------------------------------------------------------------------------------------
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 -89.7448 2 -89.7763 3 -89.7395 4 -89.7558 5 -89.9036
6 -89.8730 7 -89.6328 8 -90.0861 9 -89.6306 10 -90.0782
11 -90.8517 12 -89.7152 13 -89.7738 14 -89.7444 15 -89.8533
16 -89.9526 17 -90.0559 18 -89.7491 19 -90.0727 20 -89.7945
21 -90.0881 22 -89.7431 23 -89.7865 24 -89.7458 25 -89.7462
26 -90.0172 27 -89.9956 28 -89.6338 29 -90.0893 30 -89.6774
31 -90.0841 32 -89.7180 33 -89.7763 34 -89.7261 35 -89.8158
36 -89.9571 37 -90.1449 38 -89.7785 39 -90.0730 40 -89.8069
41 -90.0848 42 -90.7768 43 -76.9604 44 -76.7647 45 -76.8730
46 -76.8719 47 -76.7105 48 -76.6715 49 -76.8736 50 -76.8787
51 -76.5014 52 -76.8747 53 -76.8668 54 -76.8741 55 -76.7099
56 -76.7948 57 -76.8748 58 -76.8684 59 -39.9584 60 -40.1813
61 -40.2090 62 -39.8608 63 -42.3843 64 -40.2061 65 -40.1824
66 -40.2696 67 -40.0157 68 -40.1911 69 -40.2073 70 -39.8398
71 -40.2077 72 -40.1753 73 -36.4116 74 -69.7416 75 -80.7849
76 -80.5916 77 -80.8094 78 -80.1330 79 -77.1505 80 -80.6995
E-fermi : -0.7241 XC(G=0): -5.5293 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4969 2.00000
2 -25.2375 2.00000
3 -24.7126 2.00000
4 -24.2390 2.00000
5 -23.9810 2.00000
6 -21.6216 2.00000
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22 -20.4164 2.00000
23 -16.4133 2.00000
24 -12.2816 2.00000
25 -11.6648 2.00000
26 -11.3602 2.00000
27 -11.2156 2.00000
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29 -10.8781 2.00000
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31 -10.6575 2.00000
32 -10.5869 2.00000
33 -10.4176 2.00000
34 -10.2816 2.00000
35 -10.2488 2.00000
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120 -4.0716 2.00000
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122 -4.0244 2.00000
123 -3.9827 2.00000
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127 -3.6435 2.00000
128 -3.6303 2.00000
129 -3.5990 2.00000
130 -3.5575 2.00000
131 -3.4709 2.00000
132 -3.4412 2.00000
133 -3.4012 2.00000
134 -3.3733 2.00000
135 -3.3650 2.00000
136 -3.1049 2.00000
137 -3.0775 2.00000
138 -2.5799 2.00000
139 -2.5570 2.00000
140 -2.5105 2.00000
141 -2.4004 2.00000
142 -2.3348 2.00000
143 -2.2730 2.00000
144 -2.2478 2.00000
145 -2.2417 2.00000
146 -2.2031 2.00000
147 -2.1605 2.00000
148 -2.1567 2.00000
149 -2.1291 2.00000
150 -2.1087 2.00000
151 -2.0257 2.00000
152 -1.9739 2.00000
153 -1.8719 2.00000
154 -1.8560 2.00000
155 -1.7880 2.00000
156 -1.6805 2.00000
157 -1.5412 2.00000
158 -1.3966 2.00002
159 -1.3719 2.00005
160 -1.3380 2.00013
161 -1.0405 2.04777
162 -0.8361 1.80267
163 -0.6817 0.65018
164 -0.5272 -0.04685
165 0.3983 -0.00000
166 0.7111 -0.00000
167 0.7230 -0.00000
168 0.7798 -0.00000
169 0.7849 -0.00000
170 0.7884 -0.00000
171 0.9564 -0.00000
172 1.0072 -0.00000
173 1.0455 -0.00000
174 1.0697 -0.00000
175 1.1332 -0.00000
176 1.2604 -0.00000
177 1.3125 -0.00000
178 1.4603 -0.00000
179 1.6218 -0.00000
180 1.7145 -0.00000
181 1.7741 -0.00000
182 1.7903 -0.00000
183 2.1367 -0.00000
184 2.1468 -0.00000
185 2.2201 -0.00000
186 2.2724 -0.00000
187 2.3050 -0.00000
188 2.3681 -0.00000
189 2.4787 -0.00000
190 2.5115 -0.00000
191 2.5449 -0.00000
192 2.5611 -0.00000
193 2.5855 -0.00000
194 2.6156 -0.00000
195 2.6819 -0.00000
196 2.8732 -0.00000
197 2.8956 -0.00000
198 2.9493 -0.00000
199 3.0788 -0.00000
200 3.1665 -0.00000
201 3.2342 -0.00000
202 3.2626 -0.00000
203 3.2722 -0.00000
204 3.3014 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4952 2.00000
2 -25.2374 2.00000
3 -24.7128 2.00000
4 -24.2379 2.00000
5 -23.9808 2.00000
6 -21.4778 2.00000
7 -21.4550 2.00000
8 -21.4525 2.00000
9 -21.4224 2.00000
10 -21.4213 2.00000
11 -21.4195 2.00000
12 -21.3795 2.00000
13 -21.0178 2.00000
14 -20.8420 2.00000
15 -20.7861 2.00000
16 -20.7631 2.00000
17 -20.7606 2.00000
18 -20.7243 2.00000
19 -20.7207 2.00000
20 -20.6373 2.00000
21 -20.6049 2.00000
22 -20.5598 2.00000
23 -16.4126 2.00000
24 -11.7734 2.00000
25 -11.7463 2.00000
26 -11.3900 2.00000
27 -11.1335 2.00000
28 -11.0327 2.00000
29 -10.9118 2.00000
30 -10.7948 2.00000
31 -10.7468 2.00000
32 -10.7350 2.00000
33 -10.6828 2.00000
34 -10.5231 2.00000
35 -10.4924 2.00000
36 -10.3147 2.00000
37 -10.2688 2.00000
38 -10.2392 2.00000
39 -10.2142 2.00000
40 -9.8725 2.00000
41 -9.8089 2.00000
42 -9.6720 2.00000
43 -9.5744 2.00000
44 -9.5456 2.00000
45 -9.4787 2.00000
46 -9.3813 2.00000
47 -9.3679 2.00000
48 -9.2941 2.00000
49 -9.2904 2.00000
50 -8.9443 2.00000
51 -8.6159 2.00000
52 -8.6126 2.00000
53 -8.3893 2.00000
54 -8.3806 2.00000
55 -8.3230 2.00000
56 -8.2409 2.00000
57 -8.0705 2.00000
58 -7.9393 2.00000
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60 -7.4870 2.00000
61 -7.4426 2.00000
62 -7.4328 2.00000
63 -7.3969 2.00000
64 -7.3634 2.00000
65 -7.3508 2.00000
66 -7.2467 2.00000
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68 -7.1003 2.00000
69 -6.8069 2.00000
70 -6.7957 2.00000
71 -6.6387 2.00000
72 -6.5984 2.00000
73 -6.5547 2.00000
74 -6.3850 2.00000
75 -6.3523 2.00000
76 -6.3098 2.00000
77 -6.0945 2.00000
78 -6.0234 2.00000
79 -5.9448 2.00000
80 -5.8925 2.00000
81 -5.8819 2.00000
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86 -5.6017 2.00000
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91 -5.3362 2.00000
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95 -5.1769 2.00000
96 -5.1517 2.00000
97 -5.1046 2.00000
98 -5.0834 2.00000
99 -4.9792 2.00000
100 -4.9558 2.00000
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102 -4.9088 2.00000
103 -4.8224 2.00000
104 -4.8165 2.00000
105 -4.7940 2.00000
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120 -4.1767 2.00000
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122 -4.0083 2.00000
123 -3.9794 2.00000
124 -3.8991 2.00000
125 -3.8865 2.00000
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128 -3.7468 2.00000
129 -3.7345 2.00000
130 -3.6020 2.00000
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134 -3.2991 2.00000
135 -3.2911 2.00000
136 -3.2628 2.00000
137 -3.1851 2.00000
138 -3.1507 2.00000
139 -3.0224 2.00000
140 -3.0071 2.00000
141 -2.9836 2.00000
142 -2.9503 2.00000
143 -2.8497 2.00000
144 -2.8191 2.00000
145 -2.5920 2.00000
146 -2.5273 2.00000
147 -2.3816 2.00000
148 -2.2461 2.00000
149 -2.2346 2.00000
150 -2.1487 2.00000
151 -2.1264 2.00000
152 -2.1158 2.00000
153 -2.0805 2.00000
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155 -1.9351 2.00000
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158 -1.7853 2.00000
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160 -1.6330 2.00000
161 -1.6220 2.00000
162 -1.3958 2.00002
163 -1.3710 2.00005
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170 1.6340 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.2370 2.00000
3 -24.7123 2.00000
4 -24.2386 2.00000
5 -23.9806 2.00000
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160 -1.1511 2.01008
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162 -0.9574 2.06980
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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 29772.46067-35387.63777 29338.04142 178.64280 -69.32110 49.65645
Hartree 34201.63686-29029.66929 33222.64096 92.01031 -15.35781 40.76615
E(xc) -1328.89994 -1330.45963 -1328.27974 0.36949 -0.10063 -0.25827
Local -68242.89321 60152.80563-66772.28485 -268.43686 70.74640 -97.26231
n-local 888.81074 909.36594 910.75173 -0.32131 -0.87004 3.53503
augment -21.90806 -20.49003 -25.16486 -0.28723 0.83064 1.19219
Kinetic 4585.63427 4542.46186 4503.60150 -4.43745 10.14793 4.94153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6020126 -19.0666426 -6.1371849 -2.4602644 -3.9246068 2.5707698
in kB -0.4585874 -14.5241522 -4.6750447 -1.8741241 -2.9895974 1.9583024
external PRESSURE = -6.5525948 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.871E+00 -.470E+01 0.361E-04 0.617E-04 0.562E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.110E+03 -.348E+02 -.528E+01 0.894E+00 0.464E+01 -.644E-04 0.182E-03 0.596E-04
-.291E+02 -.121E+03 0.216E+02 0.344E+02 0.128E+03 -.217E+02 -.518E+01 -.625E+01 -.894E-02 0.192E-03 0.516E-04 0.605E-04
0.382E+02 -.847E+02 0.285E+02 -.435E+02 0.857E+02 -.329E+02 0.524E+01 -.102E+01 0.430E+01 -.129E-03 -.163E-03 -.168E-03
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.825E+00 -.470E+01 0.864E-04 0.171E-03 0.512E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 0.688E-04 0.534E-04 -.506E-04
0.325E+02 -.845E+02 -.322E+02 -.372E+02 0.854E+02 0.365E+02 0.481E+01 -.906E+00 -.435E+01 0.132E-03 -.186E-03 -.189E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 0.102E-03 0.541E-04 0.108E-03
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.846E+00 0.466E+01 -.575E-04 0.181E-03 0.482E-04
0.259E+01 -.951E+02 -.201E+01 -.295E+01 0.964E+02 0.230E+01 -.133E+00 0.182E+01 0.422E+00 -.488E-04 0.118E-03 0.513E-04
0.337E+02 -.550E+03 -.106E+03 -.424E+02 0.562E+03 0.110E+03 0.786E+01 -.118E+02 -.153E+01 -.499E-03 -.299E-03 0.465E-03
-.216E+03 -.799E+03 -.734E+02 0.261E+03 0.814E+03 0.676E+02 -.451E+02 -.141E+02 0.558E+01 0.132E-02 -.561E-03 0.272E-03
0.120E+03 -.810E+03 0.391E+03 -.132E+03 0.836E+03 -.437E+03 0.969E+01 -.260E+02 0.423E+02 -.639E-03 -.104E-02 0.312E-03
0.524E+02 -.798E+03 -.332E+03 -.638E+02 0.814E+03 0.376E+03 0.112E+02 -.153E+02 -.446E+02 0.117E-03 -.883E-03 0.582E-03
0.208E+03 -.755E+03 -.197E+02 -.237E+03 0.766E+03 0.300E+02 0.288E+02 -.112E+02 -.102E+02 -.136E-02 -.578E-03 0.391E-03
0.255E+02 -.805E+03 -.499E+02 -.280E+02 0.833E+03 0.545E+02 0.278E+01 -.316E+02 -.525E+01 -.147E-03 0.139E-03 0.104E-03
-.268E+03 -.810E+03 0.274E+03 0.288E+03 0.826E+03 -.288E+03 -.179E+02 -.171E+02 0.125E+02 0.842E-03 -.141E-03 -.132E-02
-----------------------------------------------------------------------------------------------
-.102E+03 0.615E+02 0.369E+02 0.568E-13 -.909E-12 0.000E+00 0.102E+03 -.615E+02 -.368E+02 0.275E-03 -.987E-02 0.779E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50711 7.79410 0.67751 0.003352 0.002025 0.040217
6.51195 9.75834 4.81505 -0.000471 0.010306 0.006979
0.75905 7.78785 2.08659 0.004580 -0.000051 -0.029918
0.76156 9.71187 3.44325 -0.006651 0.009832 -0.006930
6.58191 13.74379 4.75643 0.042303 -0.433241 -0.499880
0.78982 13.61540 3.30829 -0.019697 -0.102085 0.221182
6.49272 11.62304 0.71968 0.020829 0.040540 0.006208
6.47938 5.82107 4.79224 -0.000169 -0.003019 -0.029858
0.76014 11.61324 2.08222 0.010257 0.009046 -0.012215
0.73055 5.80189 3.40032 -0.000962 -0.001600 0.029456
2.67389 16.59973 5.62057 -2.059221 0.188657 1.960161
6.51135 7.80400 6.12191 0.002673 -0.007803 0.031370
6.50905 9.73614 10.17523 -0.014565 0.008232 0.003520
0.76140 7.83132 7.52678 0.004805 0.007710 -0.041725
0.76905 9.82041 8.81004 0.002518 -0.000508 0.011787
6.53097 13.61257 10.30073 -0.007968 -0.095417 -0.276299
0.78931 13.74376 8.89272 -0.086766 -0.448480 0.423636
6.52280 11.76055 6.07682 -0.010133 -0.019603 0.001999
6.47920 5.80184 10.21477 0.004486 -0.007484 -0.021783
0.77284 11.80296 7.48736 -0.015998 0.043082 -0.020706
0.73311 5.83061 8.83185 0.000041 -0.010221 0.024897
2.67582 7.79462 0.67899 0.002780 0.004224 0.043720
2.68171 9.74203 4.80767 -0.002096 0.019687 -0.023105
4.59216 7.79872 2.08649 0.001114 0.012812 -0.041114
4.59976 9.72541 3.44389 0.004966 0.015893 0.010162
2.68586 13.67047 4.72188 0.043586 -0.917854 -0.900867
4.64317 13.72906 3.38794 0.083900 -0.445326 0.160697
2.70708 11.61721 0.74077 -0.016493 0.031951 0.012925
2.64538 5.81246 4.79120 0.002531 -0.003365 -0.039000
4.61062 11.67806 2.15593 -0.026213 -0.011820 0.011507
4.56262 5.81202 3.40184 0.005503 -0.008873 0.036920
2.67253 7.79313 6.11979 0.002746 0.011304 0.045477
2.68914 9.73893 10.18118 0.004215 0.006479 -0.000218
4.59105 7.81305 7.51525 0.006833 -0.000663 -0.034343
4.59850 9.79013 8.79998 -0.005264 0.014297 0.022787
2.70446 13.60179 10.32711 -0.074561 -0.068039 -0.297635
4.59821 13.70385 8.88317 0.048170 -0.362154 0.419078
2.68893 11.72887 6.08160 0.036034 -0.010063 0.034857
2.64859 5.80253 10.21655 0.004843 -0.007864 -0.024163
4.60630 11.77033 7.48673 -0.005638 0.015317 -0.004789
4.56346 5.82100 8.82959 0.001180 -0.004969 0.023741
4.55825 16.75972 8.02859 1.447582 -0.840218 1.184598
2.50739 14.93545 5.72727 1.146924 1.667522 0.016858
0.86443 14.93329 2.26871 0.028838 0.089973 -0.031332
2.56307 4.50794 5.85793 0.001045 0.001797 0.005139
0.64551 4.49156 2.34064 -0.001583 -0.002765 -0.006302
2.78074 14.92793 0.50447 0.045391 0.114343 0.109711
0.83487 15.24244 8.35105 1.814126 -5.180800 5.702429
2.56322 4.49750 0.44491 -0.002352 -0.001789 0.004853
0.64896 4.54836 7.73898 -0.002003 0.004178 -0.008036
6.64514 14.99643 5.79761 -0.208913 0.299474 0.347296
4.73065 14.95694 2.25534 -0.060501 0.289933 0.094895
6.39304 4.51979 5.86275 0.000536 -0.000901 0.003368
4.48018 4.50340 2.33976 -0.001013 0.001842 -0.004158
6.60579 14.94331 0.47414 -0.031495 0.103133 0.127284
4.55692 15.10596 8.05031 -0.181407 0.658874 -0.329493
6.39510 4.49704 0.44342 -0.001723 0.001100 0.003802
4.47838 4.53384 7.74278 -0.001281 -0.002747 -0.006962
0.09837 15.04727 1.61998 -0.010155 -0.015748 -0.004531
7.15304 4.43686 6.51515 0.001643 0.000442 -0.000729
1.40385 4.40200 1.68875 0.003282 -0.000324 -0.000291
2.01470 15.04332 1.15870 -0.006499 -0.021112 -0.027952
0.66682 15.84414 7.75556 -1.632256 5.501292 -5.776190
7.15319 4.40661 1.09581 0.003233 -0.001733 -0.001196
1.41095 4.45344 7.09014 0.001868 -0.001887 0.001226
7.28522 15.73631 5.77458 0.170279 0.163381 -0.102229
3.94520 15.07284 1.63108 -0.055245 -0.027974 -0.063739
3.32154 4.42377 6.51146 0.006149 -0.000714 0.000016
5.23852 4.41241 1.68789 0.002481 -0.000013 -0.000631
5.84659 15.04480 1.14389 0.072998 -0.010628 -0.084717
3.32196 4.40872 1.09665 0.000175 0.001288 -0.000308
5.23933 4.44581 7.09174 0.003229 -0.003433 -0.000125
3.41565 18.88055 6.98848 -0.492350 3.154868 0.706613
3.51877 17.39240 6.86979 -0.853249 0.807822 1.997739
6.08458 17.19056 7.82265 -0.258495 0.081081 -0.154539
2.33226 17.27044 4.28110 -1.807794 0.082130 -3.191806
4.17818 17.23134 9.50478 -0.201558 0.078054 -0.158641
1.09154 16.83394 6.23218 0.206374 -0.065737 0.055503
3.32161 20.06211 7.19322 0.355322 -3.703257 -0.653144
4.21414 17.54784 5.22463 2.507021 -0.701636 -1.033012
-----------------------------------------------------------------------------------
total drift: 0.056613 -0.022715 0.072607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.1575431246 eV
energy without entropy= -443.1142324506 energy(sigma->0) = -443.14310623
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.929 0.176 1.808
6 0.709 0.929 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.614 0.936 0.495 2.045
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.714 0.913 0.152 1.780
17 0.701 0.914 0.195 1.810
18 0.726 0.919 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.915 0.054 1.695
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.707 0.936 0.178 1.820
27 0.710 0.917 0.153 1.780
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.727 0.927 0.057 1.712
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.713 0.916 0.153 1.783
37 0.706 0.909 0.172 1.786
38 0.725 0.924 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.630 0.960 0.486 2.077
43 1.247 2.952 0.006 4.205
44 1.246 2.939 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.939 0.009 4.195
48 1.230 3.064 0.010 4.305
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.241 2.960 0.009 4.211
52 1.246 2.944 0.009 4.199
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.142
63 0.184 0.010 0.001 0.195
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.098 0.003 0.000 0.102
74 1.024 2.068 0.010 3.102
75 1.474 3.749 0.006 5.228
76 1.476 3.782 0.007 5.265
77 1.475 3.745 0.006 5.226
78 1.470 3.750 0.004 5.224
79 1.476 3.671 0.003 5.149
80 1.498 3.651 0.005 5.153
--------------------------------------------------
tot 61.83 110.51 5.09 177.43
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 801.160
User time (sec): 799.360
System time (sec): 1.800
Elapsed time (sec): 801.216
Maximum memory used (kb): 1570288.
Average memory used (kb): N/A
Minor page faults: 166834
Major page faults: 0
Voluntary context switches: 8876