iterations/neb0_image03_iter32_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 15:23:12
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 25 2.35 12 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.331 0.658 0.529- 76 1.59 78 1.63 43 1.64 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.65 16 2.36 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 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 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.597 0.540 0.823- 56 1.63 36 2.36 16 2.37 40 2.38
38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.359 0.594 0.520- 26 1.63 11 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.599 0.754- 63 0.99 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 37 1.63 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.034 0.624 0.731- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.622 0.522- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 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 0.448 0.726 0.645- 74 1.09
74 0.453 0.683 0.642- 73 1.09 11 1.67 42 1.68
75 0.801 0.675 0.721- 42 1.61
76 0.363 0.679 0.392- 11 1.59
77 0.558 0.680 0.879- 42 1.60
78 0.125 0.668 0.553- 11 1.63
79 0.445 0.785 0.650-
80 0.573 0.765 0.520-
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)
0.848350550 0.307136290 0.063012430
0.848715020 0.385138850 0.444551300
0.098307170 0.307016500 0.192877240
0.098487730 0.383133490 0.317910980
0.855756280 0.541374360 0.436529540
0.103932070 0.537503210 0.307755950
0.848778260 0.458344450 0.065542680
0.844942390 0.229323260 0.442123310
0.099523670 0.458326940 0.192831140
0.094807780 0.228578220 0.313974600
0.331127730 0.657752820 0.528598300
0.848789310 0.307683340 0.564596920
0.849082110 0.383625510 0.938968180
0.098683830 0.308107410 0.693769770
0.099457220 0.386212730 0.812637400
0.848756020 0.537262020 0.948921870
0.099315200 0.541723760 0.823193210
0.850097800 0.464032280 0.561887720
0.845002320 0.228523760 0.942641110
0.099066580 0.465128880 0.693006470
0.095033010 0.229401920 0.814905220
0.348377420 0.307112180 0.063058240
0.349044780 0.384964190 0.444083400
0.598394040 0.307145970 0.192826610
0.599237660 0.383170200 0.317941200
0.354638700 0.540720210 0.434892980
0.605617550 0.538586350 0.309117420
0.350688610 0.458303380 0.066586330
0.344926560 0.229077480 0.441965870
0.600536610 0.458914190 0.194777550
0.594976820 0.228711160 0.313960970
0.348442560 0.307465710 0.564488610
0.349572090 0.383728960 0.939478500
0.598575620 0.307889540 0.693416690
0.599254010 0.385887460 0.812282510
0.348461180 0.536805040 0.950545650
0.596987470 0.540163760 0.822847010
0.349616480 0.463895600 0.562572110
0.344946750 0.228502640 0.942754320
0.600093980 0.464410500 0.692479070
0.594923670 0.229260890 0.814896490
0.598562370 0.659506750 0.742973680
0.358623160 0.593844400 0.519503540
0.111829340 0.589575940 0.211446900
0.333908030 0.177826740 0.541178950
0.083634250 0.176915250 0.215914090
0.362483790 0.588734070 0.046607090
0.129245630 0.598884760 0.753906730
0.333741710 0.176961650 0.041132390
0.083936070 0.178606550 0.714464590
0.853061750 0.594233680 0.526041250
0.614305030 0.589851840 0.211070120
0.833776200 0.178123120 0.541482650
0.583935140 0.177067770 0.215851600
0.862018060 0.589410410 0.044582060
0.594366710 0.594823280 0.742685670
0.833891290 0.177002870 0.041067980
0.583797520 0.178375550 0.714671960
0.011992910 0.593533940 0.151087810
0.933087880 0.174759310 0.601596530
0.182725190 0.173347590 0.155848840
0.262249380 0.593600950 0.106146800
0.034167600 0.623661480 0.731023510
0.932904250 0.173452870 0.101226160
0.183426830 0.175031920 0.654575300
0.944124510 0.621534310 0.522122750
0.513393950 0.593906290 0.151467840
0.433114590 0.174432370 0.601340580
0.682942490 0.173492000 0.155712080
0.762297420 0.593948600 0.104966000
0.432831960 0.173433720 0.101218070
0.683225100 0.174932500 0.654667950
0.447945700 0.726364980 0.645188190
0.452861650 0.683427690 0.641699450
0.800558350 0.674803890 0.721298570
0.362695110 0.678809860 0.392114320
0.557992680 0.680488950 0.879181650
0.124652070 0.668381220 0.552754030
0.445109290 0.784600340 0.649664530
0.573303100 0.764699500 0.519562310
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)
0.84835055 0.30713629 0.06301243
0.84871502 0.38513885 0.44455130
0.09830717 0.30701650 0.19287724
0.09848773 0.38313349 0.31791098
0.85575628 0.54137436 0.43652954
0.10393207 0.53750321 0.30775595
0.84877826 0.45834445 0.06554268
0.84494239 0.22932326 0.44212331
0.09952367 0.45832694 0.19283114
0.09480778 0.22857822 0.31397460
0.33112773 0.65775282 0.52859830
0.84878931 0.30768334 0.56459692
0.84908211 0.38362551 0.93896818
0.09868383 0.30810741 0.69376977
0.09945722 0.38621273 0.81263740
0.84875602 0.53726202 0.94892187
0.09931520 0.54172376 0.82319321
0.85009780 0.46403228 0.56188772
0.84500232 0.22852376 0.94264111
0.09906658 0.46512888 0.69300647
0.09503301 0.22940192 0.81490522
0.34837742 0.30711218 0.06305824
0.34904478 0.38496419 0.44408340
0.59839404 0.30714597 0.19282661
0.59923766 0.38317020 0.31794120
0.35463870 0.54072021 0.43489298
0.60561755 0.53858635 0.30911742
0.35068861 0.45830338 0.06658633
0.34492656 0.22907748 0.44196587
0.60053661 0.45891419 0.19477755
0.59497682 0.22871116 0.31396097
0.34844256 0.30746571 0.56448861
0.34957209 0.38372896 0.93947850
0.59857562 0.30788954 0.69341669
0.59925401 0.38588746 0.81228251
0.34846118 0.53680504 0.95054565
0.59698747 0.54016376 0.82284701
0.34961648 0.46389560 0.56257211
0.34494675 0.22850264 0.94275432
0.60009398 0.46441050 0.69247907
0.59492367 0.22926089 0.81489649
0.59856237 0.65950675 0.74297368
0.35862316 0.59384440 0.51950354
0.11182934 0.58957594 0.21144690
0.33390803 0.17782674 0.54117895
0.08363425 0.17691525 0.21591409
0.36248379 0.58873407 0.04660709
0.12924563 0.59888476 0.75390673
0.33374171 0.17696165 0.04113239
0.08393607 0.17860655 0.71446459
0.85306175 0.59423368 0.52604125
0.61430503 0.58985184 0.21107012
0.83377620 0.17812312 0.54148265
0.58393514 0.17706777 0.21585160
0.86201806 0.58941041 0.04458206
0.59436671 0.59482328 0.74268567
0.83389129 0.17700287 0.04106798
0.58379752 0.17837555 0.71467196
0.01199291 0.59353394 0.15108781
0.93308788 0.17475931 0.60159653
0.18272519 0.17334759 0.15584884
0.26224938 0.59360095 0.10614680
0.03416760 0.62366148 0.73102351
0.93290425 0.17345287 0.10122616
0.18342683 0.17503192 0.65457530
0.94412451 0.62153431 0.52212275
0.51339395 0.59390629 0.15146784
0.43311459 0.17443237 0.60134058
0.68294249 0.17349200 0.15571208
0.76229742 0.59394860 0.10496600
0.43283196 0.17343372 0.10121807
0.68322510 0.17493250 0.65466795
0.44794570 0.72636498 0.64518819
0.45286165 0.68342769 0.64169945
0.80055835 0.67480389 0.72129857
0.36269511 0.67880986 0.39211432
0.55799268 0.68048895 0.87918165
0.12465207 0.66838122 0.55275403
0.44510929 0.78460034 0.64966453
0.57330310 0.76469950 0.51956231
position of ions in cartesian coordinates (Angst):
6.50099510 7.77859511 0.68288209
6.50378807 9.75410354 4.81771802
0.75333767 7.77556128 2.09026080
0.75472132 9.70331539 3.44528395
6.55774595 13.71095532 4.73078412
0.79644185 13.61291380 3.33523125
6.50427268 11.60812321 0.71030306
6.47487803 5.80788675 4.79140526
0.76265984 11.60767975 2.08976120
0.72652150 5.78901772 3.40262437
2.53746491 16.65837947 5.72855721
6.50435736 7.79244981 6.11868362
6.50660112 9.71577639 10.17584230
0.75622406 7.80318989 7.51856338
0.76215062 9.78130084 8.80676279
6.50410226 13.60680537 10.28371302
0.76106231 13.71980429 8.92115885
6.51438445 11.75217433 6.08932331
6.47533728 5.78763845 10.21564680
0.75915711 11.77994704 7.51029130
0.72824746 5.80987891 8.83133974
2.66965101 7.77798449 0.68337854
2.67476505 9.74968007 4.81264727
4.58555337 7.77884027 2.08971211
4.59201811 9.70424512 3.44561145
2.71763182 13.69438818 4.71304830
4.64090785 13.64034562 3.34998585
2.68736189 11.60708306 0.72161337
2.64320672 5.80166207 4.78969904
4.60197210 11.62255256 2.11085495
4.55936687 5.79238458 3.40247666
2.67015018 7.78693806 6.11750983
2.67880588 9.71839639 10.18137277
4.58694483 7.79767207 7.51473696
4.59214340 9.77306299 8.80291675
2.67029287 13.59523180 10.30131035
4.57477468 13.68029542 8.91740699
2.67914605 11.74871274 6.09674022
2.64336144 5.78710356 10.21687368
4.59858018 11.76175321 7.50457573
4.55895958 5.80630715 8.83124514
4.58684330 16.70279985 8.05179894
2.74816514 15.03982204 5.62999493
0.85695942 14.93171817 2.29150503
2.55877062 4.50367558 5.86489699
0.64089762 4.48059100 2.33991713
2.77774953 14.91039680 0.50509315
0.99042219 15.16747521 8.17028325
2.55749610 4.48176614 0.44576240
0.64321050 4.52342521 7.74283852
6.53709750 15.04968103 5.70084580
4.70748088 14.93870567 2.28742177
6.38931040 4.51118176 5.86818826
4.47475337 4.48445376 2.33923991
6.60573060 14.92752593 0.48314738
4.55469154 15.06461335 8.04867770
6.39019234 4.48281009 0.44506438
4.47369878 4.51757485 7.74508585
0.09190287 15.03195927 1.63737788
7.15034573 4.42598924 6.51965801
1.40024140 4.39023573 1.68897440
2.00964322 15.03365638 1.15034047
0.26182974 15.79497537 7.92229184
7.14893856 4.39290208 1.09701421
1.40561814 4.43289341 7.09380272
7.23492053 15.74110224 5.65837999
3.93418918 15.04138948 1.64149636
3.31900041 4.41770909 6.51688421
5.23345660 4.39389309 1.68749230
5.84156136 15.04246103 1.13754383
3.31683459 4.39241708 1.09692654
5.23562226 4.43037548 7.09480679
3.43265269 18.39606476 6.99207216
3.47032411 17.30862636 6.95426378
6.13475869 17.09021828 7.81690014
2.77936890 17.19167428 4.24944484
4.27595371 17.23419925 9.52792013
0.95522128 16.92755645 5.99033914
3.41091700 19.87094513 7.04058342
4.39327899 19.36693248 5.63063184
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2349
Maximum index for augmentation-charges 4217 (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) : 0.2098770E+04 (-0.1159951E+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 = 22480.15710436
-Hartree energ DENC = -36662.99914590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77287576
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01262665
eigenvalues EBANDS = -528.26093347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.76988030 eV
energy without entropy = 2098.75725365 energy(sigma->0) = 2098.76567141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237610E+04 (-0.2147978E+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 = 22480.15710436
-Hartree energ DENC = -36662.99914590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77287576
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00763416
eigenvalues EBANDS = -2765.86559478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.83977350 eV
energy without entropy = -138.84740766 energy(sigma->0) = -138.84231822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3250482E+03 (-0.3196339E+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 = 22480.15710436
-Hartree energ DENC = -36662.99914590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77287576
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03173639
eigenvalues EBANDS = -3090.87441250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.88796177 eV
energy without entropy = -463.85622539 energy(sigma->0) = -463.87738298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1310660E+02 (-0.1305510E+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 = 22480.15710436
-Hartree energ DENC = -36662.99914590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77287576
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03027661
eigenvalues EBANDS = -3103.98246955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.99455905 eV
energy without entropy = -476.96428244 energy(sigma->0) = -476.98446684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4846578E+00 (-0.4844232E+00)
number of electron 325.9999967 magnetization
augmentation part 12.3176133 magnetization
Broyden mixing:
rms(total) = 0.43256E+01 rms(broyden)= 0.43225E+01
rms(prec ) = 0.45260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -36662.99914590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77287576
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03040402
eigenvalues EBANDS = -3104.46699991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.47921681 eV
energy without entropy = -477.44881279 energy(sigma->0) = -477.46908214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2511306E+02 (-0.1467528E+02)
number of electron 325.9999952 magnetization
augmentation part 7.8994060 magnetization
Broyden mixing:
rms(total) = 0.41942E+01 rms(broyden)= 0.41920E+01
rms(prec ) = 0.46013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
0.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37053.34279843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.82716254
PAW double counting = 19965.60037814 -19297.08433213
entropy T*S EENTRO = 0.01942693
eigenvalues EBANDS = -2709.42497325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.36615764 eV
energy without entropy = -452.38558456 energy(sigma->0) = -452.37263328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1673412E+01 (-0.1290402E+02)
number of electron 325.9999984 magnetization
augmentation part 9.5965729 magnetization
Broyden mixing:
rms(total) = 0.21884E+01 rms(broyden)= 0.21853E+01
rms(prec ) = 0.23239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
1.1596 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37087.70409067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41236501
PAW double counting = 23475.74868137 -22805.34631207
entropy T*S EENTRO = -0.02268155
eigenvalues EBANDS = -2677.16651073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.03957006 eV
energy without entropy = -454.01688851 energy(sigma->0) = -454.03200954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6448450E+01 (-0.9703044E+00)
number of electron 325.9999983 magnetization
augmentation part 9.6416309 magnetization
Broyden mixing:
rms(total) = 0.13626E+01 rms(broyden)= 0.13625E+01
rms(prec ) = 0.14961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
0.3968 0.9535 1.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37136.88842855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.22227675
PAW double counting = 29036.94195890 -28367.47309778
entropy T*S EENTRO = -0.01282098
eigenvalues EBANDS = -2625.41998651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.59111960 eV
energy without entropy = -447.57829862 energy(sigma->0) = -447.58684594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8243147E+00 (-0.1569072E+01)
number of electron 325.9999949 magnetization
augmentation part 8.8286576 magnetization
Broyden mixing:
rms(total) = 0.11958E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.12525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
1.9811 0.9676 0.3874 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37164.23347090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53943091
PAW double counting = 34856.79479145 -34188.48937938
entropy T*S EENTRO = 0.02016855
eigenvalues EBANDS = -2602.43732415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.76680494 eV
energy without entropy = -446.78697349 energy(sigma->0) = -446.77352779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7841117E+00 (-0.4348084E+00)
number of electron 325.9999948 magnetization
augmentation part 8.8340919 magnetization
Broyden mixing:
rms(total) = 0.10694E+01 rms(broyden)= 0.10685E+01
rms(prec ) = 0.11200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
1.9298 0.9657 0.3955 0.4365 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37165.85415254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56177684
PAW double counting = 34954.91325053 -34286.36408104
entropy T*S EENTRO = 0.03844721
eigenvalues EBANDS = -2600.31691283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98269326 eV
energy without entropy = -446.02114047 energy(sigma->0) = -445.99550900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4976429E+00 (-0.3235626E-01)
number of electron 325.9999951 magnetization
augmentation part 8.8488390 magnetization
Broyden mixing:
rms(total) = 0.96671E+00 rms(broyden)= 0.96642E+00
rms(prec ) = 0.10223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
1.6832 1.0678 1.0678 0.9335 0.3894 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37164.22669890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41616338
PAW double counting = 34646.13354675 -33977.33125551
entropy T*S EENTRO = 0.01758164
eigenvalues EBANDS = -2601.53336631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48505038 eV
energy without entropy = -445.50263202 energy(sigma->0) = -445.49091093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1336446E+01 (-0.2297589E+00)
number of electron 325.9999974 magnetization
augmentation part 9.4326973 magnetization
Broyden mixing:
rms(total) = 0.63057E+00 rms(broyden)= 0.62053E+00
rms(prec ) = 0.69138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
2.2591 1.0350 1.0350 0.8462 0.8462 0.3833 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37163.82855929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.59699944
PAW double counting = 33542.00915340 -32872.46674898
entropy T*S EENTRO = -0.07145249
eigenvalues EBANDS = -2600.42697545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14860480 eV
energy without entropy = -444.07715232 energy(sigma->0) = -444.12478731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1581390E+00 (-0.4299859E+00)
number of electron 325.9999948 magnetization
augmentation part 8.9314260 magnetization
Broyden mixing:
rms(total) = 0.53918E+00 rms(broyden)= 0.53050E+00
rms(prec ) = 0.58825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
2.3006 1.0861 1.0861 0.7348 0.7348 0.4500 0.3958 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37167.47171866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99249271
PAW double counting = 34626.75967782 -33957.29695659
entropy T*S EENTRO = 0.02107255
eigenvalues EBANDS = -2598.35029021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30674381 eV
energy without entropy = -444.32781636 energy(sigma->0) = -444.31376799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2509571E+00 (-0.1079939E+00)
number of electron 325.9999959 magnetization
augmentation part 9.1276260 magnetization
Broyden mixing:
rms(total) = 0.13569E+00 rms(broyden)= 0.13255E+00
rms(prec ) = 0.13775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
2.3144 1.1569 1.1569 1.0280 0.6652 0.6652 0.5089 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37169.90646043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89647528
PAW double counting = 34497.11888575 -33827.56539473
entropy T*S EENTRO = -0.03206846
eigenvalues EBANDS = -2595.60620273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05578675 eV
energy without entropy = -444.02371829 energy(sigma->0) = -444.04509726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2912041E-01 (-0.4856358E-02)
number of electron 325.9999959 magnetization
augmentation part 9.1386530 magnetization
Broyden mixing:
rms(total) = 0.10038E+00 rms(broyden)= 0.10024E+00
rms(prec ) = 0.10594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
2.2993 1.6630 1.6630 0.8344 0.8344 0.7783 0.7783 0.5094 0.3671 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37171.78649279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93743007
PAW double counting = 34646.19070958 -33976.63988139
entropy T*S EENTRO = -0.03078959
eigenvalues EBANDS = -2593.79486163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08490716 eV
energy without entropy = -444.05411758 energy(sigma->0) = -444.07464397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4323724E-01 (-0.5770672E-02)
number of electron 325.9999967 magnetization
augmentation part 9.3003572 magnetization
Broyden mixing:
rms(total) = 0.33917E+00 rms(broyden)= 0.33664E+00
rms(prec ) = 0.37173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
2.2906 1.5697 1.1422 1.1422 1.2557 1.2557 0.6620 0.6620 0.4448 0.3757
0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37177.64140321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06390659
PAW double counting = 34779.71380971 -34110.15581417
entropy T*S EENTRO = -0.07054203
eigenvalues EBANDS = -2588.07707986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12814440 eV
energy without entropy = -444.05760236 energy(sigma->0) = -444.10463039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3888545E-01 (-0.8046555E-02)
number of electron 325.9999957 magnetization
augmentation part 9.0982671 magnetization
Broyden mixing:
rms(total) = 0.14241E+00 rms(broyden)= 0.13674E+00
rms(prec ) = 0.15106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9873
2.3559 1.4266 1.4266 1.2513 1.2513 0.8480 0.8480 0.6422 0.6422 0.4298
0.3811 0.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37178.47784540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21950230
PAW double counting = 34881.11302123 -34211.58479631
entropy T*S EENTRO = -0.01943462
eigenvalues EBANDS = -2587.37868474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08925895 eV
energy without entropy = -444.06982433 energy(sigma->0) = -444.08278074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7835548E-02 (-0.9525108E-03)
number of electron 325.9999959 magnetization
augmentation part 9.1438929 magnetization
Broyden mixing:
rms(total) = 0.36400E-01 rms(broyden)= 0.36295E-01
rms(prec ) = 0.40455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0594
2.5207 1.8979 1.8979 1.2182 1.2182 0.8727 0.8727 0.8641 0.6231 0.6231
0.4379 0.3792 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37179.26683145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21828145
PAW double counting = 34852.06697862 -34182.51887281
entropy T*S EENTRO = -0.03358575
eigenvalues EBANDS = -2586.60204313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09709450 eV
energy without entropy = -444.06350874 energy(sigma->0) = -444.08589925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3872611E-02 (-0.6255376E-03)
number of electron 325.9999959 magnetization
augmentation part 9.1382483 magnetization
Broyden mixing:
rms(total) = 0.38512E-01 rms(broyden)= 0.38495E-01
rms(prec ) = 0.43049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
2.8248 2.3041 1.3366 1.3366 1.1147 1.1147 0.8791 0.7779 0.7779 0.6371
0.6371 0.4348 0.3795 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37180.98891753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29390927
PAW double counting = 34881.20258855 -34211.65585796
entropy T*S EENTRO = -0.03298202
eigenvalues EBANDS = -2584.95868598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10096711 eV
energy without entropy = -444.06798509 energy(sigma->0) = -444.08997310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1527946E-02 (-0.2186794E-03)
number of electron 325.9999960 magnetization
augmentation part 9.1509403 magnetization
Broyden mixing:
rms(total) = 0.12237E-01 rms(broyden)= 0.11771E-01
rms(prec ) = 0.12933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
2.5414 2.5414 1.2843 1.2843 1.2039 1.2039 0.8748 0.8748 0.7923 0.7923
0.6316 0.6316 0.4358 0.3794 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37182.20987059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31343408
PAW double counting = 34906.07371061 -34236.53075900
entropy T*S EENTRO = -0.03807141
eigenvalues EBANDS = -2583.74991731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10249506 eV
energy without entropy = -444.06442365 energy(sigma->0) = -444.08980459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2332496E-02 (-0.1158935E-03)
number of electron 325.9999960 magnetization
augmentation part 9.1717169 magnetization
Broyden mixing:
rms(total) = 0.33339E-01 rms(broyden)= 0.32986E-01
rms(prec ) = 0.36996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0419
2.7773 1.8800 1.8800 1.2973 1.2973 1.0219 0.8466 0.8466 0.8888 0.8888
0.6356 0.6356 0.6145 0.4357 0.3794 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37182.30072421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29550554
PAW double counting = 34885.76481122 -34216.21901234
entropy T*S EENTRO = -0.04442065
eigenvalues EBANDS = -2583.63996568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10482755 eV
energy without entropy = -444.06040690 energy(sigma->0) = -444.09002067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6279484E-03 (-0.2898398E-04)
number of electron 325.9999960 magnetization
augmentation part 9.1573643 magnetization
Broyden mixing:
rms(total) = 0.43853E-02 rms(broyden)= 0.36615E-02
rms(prec ) = 0.47333E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
3.3682 2.4068 2.4068 1.3232 1.3232 1.0035 1.0035 0.9760 0.6380 0.6380
0.8546 0.8546 0.7290 0.7290 0.4359 0.3794 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37182.91191674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31932179
PAW double counting = 34896.14151322 -34226.60372711
entropy T*S EENTRO = -0.03941027
eigenvalues EBANDS = -2583.05021497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10545550 eV
energy without entropy = -444.06604523 energy(sigma->0) = -444.09231874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2271634E-02 (-0.4476914E-04)
number of electron 325.9999960 magnetization
augmentation part 9.1633545 magnetization
Broyden mixing:
rms(total) = 0.16662E-01 rms(broyden)= 0.16622E-01
rms(prec ) = 0.18660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
3.4785 2.6904 2.2840 1.2512 1.2512 1.1104 1.1104 0.8376 0.8376 0.6363
0.6363 0.9117 0.9117 0.7403 0.7403 0.4360 0.3454 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37183.77378204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33233980
PAW double counting = 34891.85861879 -34222.32229231
entropy T*S EENTRO = -0.04186763
eigenvalues EBANDS = -2582.19972232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10772713 eV
energy without entropy = -444.06585950 energy(sigma->0) = -444.09377126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2763391E-03 (-0.1345957E-04)
number of electron 325.9999960 magnetization
augmentation part 9.1586749 magnetization
Broyden mixing:
rms(total) = 0.56846E-02 rms(broyden)= 0.55837E-02
rms(prec ) = 0.62405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
3.9311 2.5095 2.5095 1.4156 1.4156 1.1311 1.1311 0.9547 0.9547 0.9358
0.9358 0.6374 0.6374 0.8046 0.6991 0.6991 0.3454 0.3794 0.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37183.86207915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32790205
PAW double counting = 34886.69126900 -34217.15397538
entropy T*S EENTRO = -0.03992429
eigenvalues EBANDS = -2582.11017427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10800347 eV
energy without entropy = -444.06807918 energy(sigma->0) = -444.09469537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5981593E-03 (-0.1137634E-04)
number of electron 325.9999959 magnetization
augmentation part 9.1537170 magnetization
Broyden mixing:
rms(total) = 0.72894E-02 rms(broyden)= 0.71410E-02
rms(prec ) = 0.78974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
4.3872 2.4572 2.4572 1.5079 1.5079 1.0438 1.0438 1.1954 1.0691 0.9744
0.9744 0.8779 0.8779 0.6374 0.6374 0.6813 0.6813 0.3454 0.3794 0.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37184.01720444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33066862
PAW double counting = 34889.83595781 -34220.30039794
entropy T*S EENTRO = -0.03793509
eigenvalues EBANDS = -2581.95866916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10860163 eV
energy without entropy = -444.07066654 energy(sigma->0) = -444.09595660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2705362E-03 (-0.4303421E-05)
number of electron 325.9999959 magnetization
augmentation part 9.1516441 magnetization
Broyden mixing:
rms(total) = 0.11432E-01 rms(broyden)= 0.11407E-01
rms(prec ) = 0.12618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
5.5401 2.6827 2.1399 2.1399 1.2988 1.2988 1.0244 1.0244 1.1491 0.9745
0.9745 0.9506 0.9506 0.6377 0.6377 0.8749 0.7120 0.7120 0.3454 0.3794
0.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37184.07801330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32996910
PAW double counting = 34891.15140098 -34221.61572618
entropy T*S EENTRO = -0.03721274
eigenvalues EBANDS = -2581.89826861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10887217 eV
energy without entropy = -444.07165943 energy(sigma->0) = -444.09646792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.5067242E-05 (-0.1959344E-05)
number of electron 325.9999959 magnetization
augmentation part 9.1516441 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.15710436
-Hartree energ DENC = -37184.12844151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32803630
PAW double counting = 34890.10194120 -34220.56506749
entropy T*S EENTRO = -0.03795895
eigenvalues EBANDS = -2581.84635522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10886710 eV
energy without entropy = -444.07090815 energy(sigma->0) = -444.09621412
--------------------------------------------------------------------------------------------------------
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)
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6 -89.8926 7 -89.6112 8 -90.0834 9 -89.6105 10 -90.0759
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16 -89.8706 17 -89.8636 18 -89.7177 19 -90.0713 20 -89.7300
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26 -89.9751 27 -89.8751 28 -89.5770 29 -90.0869 30 -89.6052
31 -90.0758 32 -89.7154 33 -89.7410 34 -89.7166 35 -89.7879
36 -89.8121 37 -89.9514 38 -89.7423 39 -90.0721 40 -89.7464
41 -90.0824 42 -90.2687 43 -76.5818 44 -76.6847 45 -76.8669
46 -76.8681 47 -76.6015 48 -76.4321 49 -76.8683 50 -76.8703
51 -76.3934 52 -76.6486 53 -76.8613 54 -76.8662 55 -76.6579
56 -76.4939 57 -76.8670 58 -76.8638 59 -39.8699 60 -40.1708
61 -40.2024 62 -39.8060 63 -40.1334 64 -40.1983 65 -40.1766
66 -40.1928 67 -39.7939 68 -40.1784 69 -40.1991 70 -39.8145
71 -40.2016 72 -40.1697 73 -37.5388 74 -67.8636 75 -80.6397
76 -80.4490 77 -80.3722 78 -81.0133 79 -79.1396 80 -78.7088
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k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28417.56186-33859.97302 27922.50272 126.36394 -95.96901 -93.75095
Hartree 32855.13042-27577.33822 31909.13095 103.54267 -106.97784 -63.48411
E(xc) -1327.81574 -1329.23497 -1327.31196 0.15751 -0.05412 -0.12918
Local -65525.52146 57161.73137-64057.06563 -244.12813 210.71146 140.89683
n-local 894.71959 907.79205 910.90278 -3.04009 3.33768 1.34388
augment -24.76067 -18.37877 -26.55920 1.73496 -1.78624 4.07279
Kinetic 4560.55948 4553.84631 4503.92699 15.91354 -10.57856 9.72252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5698608 -16.9986008 -19.9166950 0.5443908 -1.3166453 -1.3282257
in kB -4.2428815 -12.9488065 -15.1716857 0.4146936 -1.0029640 -1.0117855
external PRESSURE = -10.7877912 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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-.177E+03 -.745E+03 0.260E+03 0.183E+03 0.745E+03 -.268E+03 -.593E+01 0.357E+00 0.814E+01 -.846E-01 0.762E-01 0.128E+00
-----------------------------------------------------------------------------------------------
-.668E+02 0.124E+02 0.120E+02 0.853E-13 -.307E-11 0.568E-13 0.668E+02 -.134E+02 -.120E+02 0.377E-01 0.963E+00 -.543E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50100 7.77860 0.68288 -0.000100 -0.008062 -0.006091
6.50379 9.75410 4.81772 0.010601 -0.003267 0.022944
0.75334 7.77556 2.09026 0.000854 -0.002000 0.009718
0.75472 9.70332 3.44528 0.007332 0.007810 -0.012839
6.55775 13.71096 4.73078 0.006780 -0.014423 -0.001308
0.79644 13.61291 3.33523 -0.002727 -0.000296 -0.008891
6.50427 11.60812 0.71030 0.036749 0.069061 -0.056817
6.47488 5.80789 4.79141 0.002210 0.000019 0.006532
0.76266 11.60768 2.08976 0.009084 0.030726 0.036555
0.72652 5.78902 3.40262 0.002839 0.001704 -0.005767
2.53746 16.65838 5.72856 0.236557 -0.051536 0.246558
6.50436 7.79245 6.11868 -0.002976 0.000403 -0.010817
6.50660 9.71578 10.17584 -0.001383 -0.001253 0.017813
0.75622 7.80319 7.51856 0.004004 0.011353 0.008514
0.76215 9.78130 8.80676 0.004749 0.040108 -0.036781
6.50410 13.60681 10.28371 0.033390 0.002441 0.008326
0.76106 13.71980 8.92116 0.048563 -0.124958 0.081004
6.51438 11.75217 6.08932 0.006132 0.004219 0.040403
6.47534 5.78764 10.21565 -0.002097 0.000816 0.009631
0.75916 11.77995 7.51029 0.006126 -0.010766 0.003457
0.72825 5.80988 8.83134 0.001142 -0.001024 -0.003271
2.66965 7.77798 0.68338 -0.001124 -0.004136 -0.004758
2.67477 9.74968 4.81265 -0.010785 0.042820 0.046668
4.58555 7.77884 2.08971 -0.000178 -0.014348 0.007868
4.59202 9.70425 3.44561 -0.010080 0.009265 -0.017994
2.71763 13.69439 4.71305 -0.021613 -0.401366 -0.243584
4.64091 13.64035 3.34999 0.012186 -0.036194 -0.028076
2.68736 11.60708 0.72161 -0.012299 0.023286 -0.029049
2.64321 5.80166 4.78970 0.001896 0.008139 0.007057
4.60197 11.62255 2.11085 0.003836 0.027651 0.001531
4.55937 5.79238 3.40248 -0.000025 -0.002199 -0.005549
2.67015 7.78694 6.11751 0.003915 0.024432 -0.020070
2.67881 9.71840 10.18137 -0.003044 -0.007745 0.010679
4.58694 7.79767 7.51474 -0.000497 0.006649 0.015991
4.59214 9.77306 8.80292 -0.007973 -0.000412 -0.017037
2.67029 13.59523 10.30131 0.025994 -0.038281 0.064457
4.57477 13.68030 8.91741 0.006324 -0.161868 0.119426
2.67915 11.74871 6.09674 -0.013762 0.015406 0.006773
2.64336 5.78710 10.21687 0.002650 -0.001009 0.006688
4.59858 11.76175 7.50458 -0.017262 -0.030779 -0.017387
4.55896 5.80631 8.83125 0.002988 0.002738 -0.008136
4.58684 16.70280 8.05180 -0.217087 -0.078929 -0.086444
2.74817 15.03982 5.62999 -0.157526 0.085196 0.296073
0.85696 14.93172 2.29151 -0.030106 0.017909 -0.002065
2.55877 4.50368 5.86490 0.004415 -0.001780 -0.002576
0.64090 4.48059 2.33992 0.003527 -0.007641 0.004714
2.77775 14.91040 0.50509 -0.023887 0.001133 0.010727
0.99042 15.16748 8.17028 -0.577943 0.513002 -0.254831
2.55750 4.48177 0.44576 0.004519 -0.008362 -0.003030
0.64321 4.52343 7.74284 0.004873 -0.011786 0.003226
6.53710 15.04968 5.70085 0.042016 0.001611 -0.002912
4.70748 14.93871 2.28742 -0.016810 0.032352 -0.022435
6.38931 4.51118 5.86819 0.003333 -0.004683 -0.004336
4.47475 4.48445 2.33924 0.004029 -0.008878 0.004090
6.60573 14.92753 0.48315 -0.036833 0.032602 0.027261
4.55469 15.06461 8.04868 0.022283 0.049010 -0.012462
6.39019 4.48281 0.44506 0.003596 -0.009441 -0.004050
4.47370 4.51757 7.74509 0.005578 -0.007241 0.004510
0.09190 15.03196 1.63738 0.014635 -0.030043 0.025806
7.15035 4.42599 6.51966 -0.000218 0.004221 -0.001753
1.40024 4.39024 1.68897 -0.000659 0.003586 0.000595
2.00964 15.03366 1.15034 0.025175 -0.004244 -0.013804
0.26183 15.79498 7.92229 0.429482 -0.487481 0.264611
7.14894 4.39290 1.09701 -0.000491 0.003386 -0.001107
1.40562 4.43289 7.09380 0.000299 0.000974 -0.000884
7.23492 15.74110 5.65838 -0.104046 -0.022273 -0.056059
3.93419 15.04139 1.64150 0.016008 -0.017274 0.040490
3.31900 4.41771 6.51688 0.001088 0.005655 -0.000929
5.23346 4.39389 1.68749 -0.000154 0.004544 0.001295
5.84156 15.04246 1.13754 0.015581 -0.004958 -0.019843
3.31683 4.39242 1.09693 -0.000792 0.003854 0.000064
5.23562 4.43038 7.09481 -0.000341 0.002257 0.000974
3.43265 18.39606 6.99207 -0.087374 -0.607146 0.041686
3.47032 17.30863 6.95426 0.037083 0.173364 0.154787
6.13476 17.09022 7.81690 -0.087177 0.013739 -0.026968
2.77937 17.19167 4.24944 -0.019235 0.209166 -0.089085
4.27595 17.23420 9.52792 0.089237 -0.035294 0.011575
0.95522 16.92756 5.99034 0.026417 -0.038791 -0.202590
3.41092 19.87095 7.04058 0.287508 0.190732 -0.400176
4.39328 19.36693 5.63063 -0.048983 0.624828 0.071486
-----------------------------------------------------------------------------------
total drift: 0.006743 0.003002 -0.014469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1088671009 eV
energy without entropy= -444.0709081470 energy(sigma->0) = -444.09621412
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.165 1.793
6 0.710 0.924 0.151 1.785
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.629 0.954 0.483 2.066
12 0.725 0.926 0.057 1.709
13 0.723 0.931 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.920 0.060 1.704
16 0.711 0.923 0.151 1.785
17 0.706 0.923 0.167 1.796
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.916 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.703 0.925 0.177 1.805
27 0.711 0.922 0.152 1.785
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.927 0.152 1.790
37 0.703 0.923 0.175 1.801
38 0.725 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.148 1.770
42 0.627 0.952 0.483 2.062
43 1.236 2.983 0.005 4.225
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.937 0.009 4.191
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.978 0.005 4.220
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
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 0.142 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.004 0.000 0.136
74 0.962 2.258 0.007 3.227
75 1.472 3.752 0.005 5.229
76 1.474 3.752 0.006 5.232
77 1.474 3.750 0.006 5.230
78 1.471 3.755 0.005 5.231
79 1.499 3.572 0.002 5.073
80 1.502 3.551 0.002 5.054
--------------------------------------------------
tot 61.81 110.37 5.02 177.21
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 769.941
User time (sec): 768.361
System time (sec): 1.580
Elapsed time (sec): 770.250
Maximum memory used (kb): 1578616.
Average memory used (kb): N/A
Minor page faults: 170253
Major page faults: 0
Voluntary context switches: 9612