iterations/neb0_image06_iter3_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 08:27:27
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 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.438- 51 1.64 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 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 0.348 0.656 0.520- 76 1.55 43 1.65 78 1.67 74 1.70 80 2.12
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 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.38 37 2.39
17 0.102 0.542 0.821- 48 1.56 16 2.38 36 2.39 20 2.39
18 0.851 0.464 0.561- 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 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 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 0.351 0.539 0.435- 43 1.64 6 2.36 27 2.36 38 2.37
27 0.606 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.39
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.198- 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 0.350 0.384 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 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.64 36 2.38 40 2.38 16 2.39
38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.661 0.741- 77 1.59 75 1.59 56 1.64 74 1.69
43 0.333 0.591 0.527- 26 1.64 11 1.65
44 0.113 0.590 0.210- 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 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.111 0.599 0.769- 63 0.93 17 1.56
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 0.863 0.593 0.532- 66 0.98 5 1.64
52 0.617 0.590 0.208- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.594 0.596 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.074 0.626 0.716- 48 0.93
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.530- 51 0.98
67 0.514 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.447 0.743 0.645-
74 0.461 0.687 0.634- 42 1.69 11 1.70 80 1.76
75 0.796 0.678 0.722- 42 1.59
76 0.318 0.682 0.392- 11 1.55
77 0.548 0.680 0.877- 42 1.59
78 0.143 0.666 0.569- 11 1.67
79 0.432 0.792 0.664-
80 0.555 0.710 0.497- 74 1.76 11 2.12
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)
0.848920620 0.307564630 0.062688660
0.849495190 0.385260680 0.444365340
0.098807940 0.307363830 0.192644020
0.099146930 0.383376090 0.317784990
0.858045900 0.542250600 0.437994090
0.103099520 0.537497250 0.305902350
0.847595500 0.458760960 0.066207840
0.845288410 0.229670680 0.442150970
0.099171060 0.458473760 0.192287890
0.095133530 0.228935480 0.313862140
0.347570100 0.655626370 0.519752040
0.849343070 0.307998780 0.564786170
0.849342810 0.384191010 0.938916860
0.099073380 0.308906090 0.694270760
0.100111800 0.387342260 0.812795160
0.851864000 0.537314710 0.950160740
0.102091440 0.542214930 0.821034030
0.850942400 0.464274980 0.561113700
0.845271460 0.228914070 0.942593080
0.100489240 0.465692380 0.691220380
0.095400250 0.229985850 0.814982670
0.348904190 0.307573850 0.062806360
0.349696820 0.384682890 0.443734150
0.598992680 0.307697510 0.192587820
0.599946170 0.383797960 0.317777930
0.351351920 0.539446260 0.434917920
0.605847580 0.541150560 0.311773880
0.352463460 0.458552700 0.067890620
0.345061600 0.229371530 0.442062210
0.601278770 0.460560370 0.197849460
0.595205050 0.229238340 0.313929110
0.348591670 0.307621210 0.564641560
0.350495510 0.384276640 0.939397290
0.598877040 0.308305880 0.693415450
0.599861490 0.386327510 0.812122740
0.351957980 0.536952260 0.952315980
0.599564630 0.540642950 0.820667130
0.350619110 0.463126680 0.561610870
0.345350960 0.228930760 0.942738210
0.600845750 0.464549260 0.691116550
0.595258350 0.229671040 0.814826240
0.597478690 0.660988750 0.741430720
0.333484750 0.590550380 0.526885940
0.112625970 0.589632300 0.209924110
0.334260620 0.177932290 0.540721410
0.084050070 0.177216840 0.215994260
0.362494760 0.589307410 0.046503300
0.110971890 0.599450760 0.768991430
0.334248230 0.177388940 0.041064840
0.084450860 0.179301300 0.714256260
0.862878060 0.592797200 0.532028820
0.616733600 0.590286600 0.208436630
0.834094520 0.178349330 0.541130000
0.584421990 0.177570680 0.215893170
0.862004550 0.589890710 0.043907710
0.593977970 0.596194030 0.742667140
0.834331920 0.177381520 0.040949060
0.584206540 0.178830040 0.714556370
0.012644520 0.593959500 0.150002660
0.933290660 0.175074740 0.601328870
0.183014870 0.173684960 0.155836820
0.262603790 0.593839090 0.106783300
0.073613560 0.626417370 0.716464030
0.933246240 0.173848010 0.101179250
0.183871970 0.175618350 0.654347860
0.948871120 0.621287290 0.530482990
0.514399320 0.594746240 0.150586760
0.433273400 0.174615860 0.601016530
0.683367380 0.174006590 0.155711530
0.762843950 0.593870140 0.105381570
0.433267720 0.173891510 0.101206470
0.683512880 0.175383400 0.654470190
0.447366140 0.743191310 0.644605100
0.460871770 0.686529840 0.633912300
0.796127780 0.677653780 0.721634950
0.318427080 0.681669410 0.392401330
0.547918400 0.680491650 0.876570610
0.143225140 0.665637370 0.568775540
0.431981780 0.791578060 0.664005240
0.555212930 0.710279190 0.496510910
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)
0.84892062 0.30756463 0.06268866
0.84949519 0.38526068 0.44436534
0.09880794 0.30736383 0.19264402
0.09914693 0.38337609 0.31778499
0.85804590 0.54225060 0.43799409
0.10309952 0.53749725 0.30590235
0.84759550 0.45876096 0.06620784
0.84528841 0.22967068 0.44215097
0.09917106 0.45847376 0.19228789
0.09513353 0.22893548 0.31386214
0.34757010 0.65562637 0.51975204
0.84934307 0.30799878 0.56478617
0.84934281 0.38419101 0.93891686
0.09907338 0.30890609 0.69427076
0.10011180 0.38734226 0.81279516
0.85186400 0.53731471 0.95016074
0.10209144 0.54221493 0.82103403
0.85094240 0.46427498 0.56111370
0.84527146 0.22891407 0.94259308
0.10048924 0.46569238 0.69122038
0.09540025 0.22998585 0.81498267
0.34890419 0.30757385 0.06280636
0.34969682 0.38468289 0.44373415
0.59899268 0.30769751 0.19258782
0.59994617 0.38379796 0.31777793
0.35135192 0.53944626 0.43491792
0.60584758 0.54115056 0.31177388
0.35246346 0.45855270 0.06789062
0.34506160 0.22937153 0.44206221
0.60127877 0.46056037 0.19784946
0.59520505 0.22923834 0.31392911
0.34859167 0.30762121 0.56464156
0.35049551 0.38427664 0.93939729
0.59887704 0.30830588 0.69341545
0.59986149 0.38632751 0.81212274
0.35195798 0.53695226 0.95231598
0.59956463 0.54064295 0.82066713
0.35061911 0.46312668 0.56161087
0.34535096 0.22893076 0.94273821
0.60084575 0.46454926 0.69111655
0.59525835 0.22967104 0.81482624
0.59747869 0.66098875 0.74143072
0.33348475 0.59055038 0.52688594
0.11262597 0.58963230 0.20992411
0.33426062 0.17793229 0.54072141
0.08405007 0.17721684 0.21599426
0.36249476 0.58930741 0.04650330
0.11097189 0.59945076 0.76899143
0.33424823 0.17738894 0.04106484
0.08445086 0.17930130 0.71425626
0.86287806 0.59279720 0.53202882
0.61673360 0.59028660 0.20843663
0.83409452 0.17834933 0.54113000
0.58442199 0.17757068 0.21589317
0.86200455 0.58989071 0.04390771
0.59397797 0.59619403 0.74266714
0.83433192 0.17738152 0.04094906
0.58420654 0.17883004 0.71455637
0.01264452 0.59395950 0.15000266
0.93329066 0.17507474 0.60132887
0.18301487 0.17368496 0.15583682
0.26260379 0.59383909 0.10678330
0.07361356 0.62641737 0.71646403
0.93324624 0.17384801 0.10117925
0.18387197 0.17561835 0.65434786
0.94887112 0.62128729 0.53048299
0.51439932 0.59474624 0.15058676
0.43327340 0.17461586 0.60101653
0.68336738 0.17400659 0.15571153
0.76284395 0.59387014 0.10538157
0.43326772 0.17389151 0.10120647
0.68351288 0.17538340 0.65447019
0.44736614 0.74319131 0.64460510
0.46087177 0.68652984 0.63391230
0.79612778 0.67765378 0.72163495
0.31842708 0.68166941 0.39240133
0.54791840 0.68049165 0.87657061
0.14322514 0.66563737 0.56877554
0.43198178 0.79157806 0.66400524
0.55521293 0.71027919 0.49651091
position of ions in cartesian coordinates (Angst):
6.50536360 7.78944333 0.67937331
6.50976659 9.75718903 4.81570272
0.75717513 7.78435783 2.08773333
0.75977284 9.70945953 3.44391856
6.57529154 13.73314715 4.74665583
0.79006193 13.61276285 3.31514330
6.49520908 11.61867183 0.71751158
6.47752961 5.81668558 4.79170502
0.75995775 11.61139814 2.08387386
0.72901775 5.79806575 3.40140562
2.66346443 16.60452457 5.63268799
6.50860088 7.80043870 6.12073457
6.50859889 9.73009836 10.17528613
0.75920922 7.82341742 7.52399274
0.76716673 9.80990755 8.80847248
6.52791902 13.60813981 10.29713898
0.78233691 13.73224376 8.89775925
6.52085671 11.75832100 6.08093506
6.47739973 5.79752352 10.21512628
0.77005910 11.79421835 7.49093498
0.73106166 5.82466763 8.83217909
2.67368770 7.78967684 0.68064885
2.67976170 9.74255581 4.80886235
4.59014081 7.79280868 2.08712428
4.59744750 9.72014389 3.44384205
2.69244490 13.66212387 4.71331858
4.64267059 13.70528731 3.37877460
2.70096274 11.61339739 0.73574830
2.64424155 5.80910924 4.79074311
4.60765934 11.66424404 2.14414604
4.56111582 5.80573605 3.40213139
2.67129283 7.79087629 6.11916739
2.68588214 9.73226704 10.18049268
4.58925465 7.80821638 7.51472352
4.59679858 9.78420778 8.80118529
2.69708920 13.59896033 10.32049588
4.59452372 13.69243148 8.89378306
2.68682930 11.72923892 6.08632302
2.64645894 5.79794621 10.21669909
4.60434107 11.76526747 7.48980974
4.56152426 5.81669469 8.83048382
4.57853895 16.74033328 8.03507748
2.55552699 14.95639703 5.70999992
0.86306407 14.93314556 2.27500216
2.56147256 4.50634876 5.85993851
0.64408409 4.48822913 2.34078595
2.77783360 14.92491733 0.50396835
0.85038869 15.18180984 8.33376006
2.56137761 4.49258777 0.44503035
0.64715539 4.54102058 7.74058080
6.61232086 15.01330045 5.76573465
4.72609125 14.94971649 2.25888195
6.39174972 4.51691080 5.86436650
4.47848415 4.49719056 2.33969042
6.60562707 14.93969010 0.47583927
4.55171258 15.09932924 8.04847689
6.39356894 4.49239985 0.44377561
4.47683314 4.52908536 7.74383317
0.09689622 15.04273709 1.62561783
7.15189966 4.43397788 6.51675731
1.40246125 4.39878003 1.68884414
2.01235910 15.03968756 1.15723839
0.56410807 15.86477160 7.76450697
7.15155926 4.40290947 1.09650584
1.40902929 4.44774546 7.09133789
7.27129428 15.73484616 5.74898209
3.94189343 15.06266222 1.63194787
3.32021739 4.42235619 6.51337240
5.23671257 4.40692570 1.68748634
5.84574947 15.04047394 1.14204747
3.32017387 4.40401116 1.09680083
5.23782755 4.44179507 7.09266361
3.42821147 18.82221176 6.98575307
3.53170646 17.38719203 6.86987241
6.10080679 17.16239516 7.82054558
2.44013856 17.26409581 4.25255524
4.19875349 17.23426763 9.49962361
1.09754857 16.85806516 6.16396841
3.31031958 20.04766426 7.19599743
4.25465220 17.98867282 5.38081782
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 2353
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2106738E+04 (-0.1160348E+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 = 23391.76214514
-Hartree energ DENC = -37565.10503961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39558399
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00129116
eigenvalues EBANDS = -530.40334973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2106.73798383 eV
energy without entropy = 2106.73669267 energy(sigma->0) = 2106.73755344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2243987E+04 (-0.2153651E+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 = 23391.76214514
-Hartree energ DENC = -37565.10503961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39558399
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00653555
eigenvalues EBANDS = -2774.39602709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.24944914 eV
energy without entropy = -137.25598468 energy(sigma->0) = -137.25162765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3249503E+03 (-0.3197974E+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 = 23391.76214514
-Hartree energ DENC = -37565.10503961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39558399
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02229566
eigenvalues EBANDS = -3099.31753676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.19979002 eV
energy without entropy = -462.17749436 energy(sigma->0) = -462.19235813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1299040E+02 (-0.1294105E+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 = 23391.76214514
-Hartree energ DENC = -37565.10503961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39558399
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02232818
eigenvalues EBANDS = -3112.30790591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.19019168 eV
energy without entropy = -475.16786350 energy(sigma->0) = -475.18274896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4725711E+00 (-0.4722960E+00)
number of electron 325.9999760 magnetization
augmentation part 12.2903837 magnetization
Broyden mixing:
rms(total) = 0.43339E+01 rms(broyden)= 0.43307E+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 = 23391.76214514
-Hartree energ DENC = -37565.10503961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39558399
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02230442
eigenvalues EBANDS = -3112.78050074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.66276276 eV
energy without entropy = -475.64045833 energy(sigma->0) = -475.65532795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2868377E+02 (-0.1491464E+02)
number of electron 325.9999809 magnetization
augmentation part 9.3480746 magnetization
Broyden mixing:
rms(total) = 0.27687E+01 rms(broyden)= 0.27656E+01
rms(prec ) = 0.28203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8905
0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -37968.94434199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13826306
PAW double counting = 20000.29476976 -19331.65392168
entropy T*S EENTRO = 0.04510304
eigenvalues EBANDS = -2700.50288529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.97899375 eV
energy without entropy = -447.02409679 energy(sigma->0) = -446.99402810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2907579E+01 (-0.2383608E+01)
number of electron 325.9999811 magnetization
augmentation part 8.8219402 magnetization
Broyden mixing:
rms(total) = 0.13238E+01 rms(broyden)= 0.13233E+01
rms(prec ) = 0.13695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
1.0896 1.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38004.36160588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63620926
PAW double counting = 27001.92137143 -26332.87469958
entropy T*S EENTRO = 0.02226630
eigenvalues EBANDS = -2666.05897551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07141463 eV
energy without entropy = -444.09368093 energy(sigma->0) = -444.07883673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1297952E+01 (-0.2909574E+01)
number of electron 325.9999788 magnetization
augmentation part 9.4711446 magnetization
Broyden mixing:
rms(total) = 0.11431E+01 rms(broyden)= 0.11381E+01
rms(prec ) = 0.12673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
1.4824 0.7152 0.7152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38010.30424615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.93433093
PAW double counting = 30649.15675692 -29979.55135465
entropy T*S EENTRO = -0.01516180
eigenvalues EBANDS = -2663.23371125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36936665 eV
energy without entropy = -445.35420485 energy(sigma->0) = -445.36431272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) : 0.1697183E+01 (-0.5089908E+00)
number of electron 325.9999815 magnetization
augmentation part 9.1171804 magnetization
Broyden mixing:
rms(total) = 0.65803E+00 rms(broyden)= 0.64944E+00
rms(prec ) = 0.69250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0272
2.0327 0.8223 0.8223 0.4313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38031.87003125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.50156464
PAW double counting = 32510.45344758 -31841.15297254
entropy T*S EENTRO = 0.00397625
eigenvalues EBANDS = -2642.25218741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67218338 eV
energy without entropy = -443.67615963 energy(sigma->0) = -443.67350879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4124735E+00 (-0.1929173E+00)
number of electron 325.9999805 magnetization
augmentation part 9.2027881 magnetization
Broyden mixing:
rms(total) = 0.22686E+00 rms(broyden)= 0.22573E+00
rms(prec ) = 0.24295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
2.3438 0.9572 0.9572 0.4933 0.4933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38054.02150114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62555177
PAW double counting = 34661.85550918 -33992.49153546
entropy T*S EENTRO = -0.02508625
eigenvalues EBANDS = -2621.84666736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25970992 eV
energy without entropy = -443.23462366 energy(sigma->0) = -443.25134783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1762368E-02 (-0.2534548E-01)
number of electron 325.9999808 magnetization
augmentation part 9.1595478 magnetization
Broyden mixing:
rms(total) = 0.19474E+00 rms(broyden)= 0.19463E+00
rms(prec ) = 0.21540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
2.3413 1.5536 0.8849 0.8849 0.5388 0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38065.99171680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85070964
PAW double counting = 35374.80197530 -34705.51937574
entropy T*S EENTRO = -0.02314391
eigenvalues EBANDS = -2611.02041539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25794755 eV
energy without entropy = -443.23480364 energy(sigma->0) = -443.25023291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.8587089E-02 (-0.5502321E-01)
number of electron 325.9999802 magnetization
augmentation part 9.2584247 magnetization
Broyden mixing:
rms(total) = 0.18400E+00 rms(broyden)= 0.18159E+00
rms(prec ) = 0.21038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
2.2986 2.2986 0.9366 0.9366 0.6039 0.6039 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38066.75857895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95905798
PAW double counting = 35232.20125417 -34562.80396493
entropy T*S EENTRO = -0.05286830
eigenvalues EBANDS = -2610.45545394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26653464 eV
energy without entropy = -443.21366633 energy(sigma->0) = -443.24891187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1759145E-01 (-0.1681991E-01)
number of electron 325.9999806 magnetization
augmentation part 9.1790754 magnetization
Broyden mixing:
rms(total) = 0.66627E-01 rms(broyden)= 0.64671E-01
rms(prec ) = 0.72344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
2.4457 2.4457 0.9050 0.9050 0.5857 0.5857 0.6941 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38065.94534695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06718651
PAW double counting = 35162.69378192 -34493.27502142
entropy T*S EENTRO = -0.02642937
eigenvalues EBANDS = -2611.40713323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.24894318 eV
energy without entropy = -443.22251382 energy(sigma->0) = -443.24013339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2127500E-02 (-0.1979057E-02)
number of electron 325.9999805 magnetization
augmentation part 9.1993109 magnetization
Broyden mixing:
rms(total) = 0.22490E-01 rms(broyden)= 0.22279E-01
rms(prec ) = 0.26706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
2.5277 2.5277 0.8900 0.8900 0.8989 0.8989 0.5770 0.5770 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38065.76638802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09530049
PAW double counting = 35114.66958059 -34445.21668326
entropy T*S EENTRO = -0.03460935
eigenvalues EBANDS = -2611.64229049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25107068 eV
energy without entropy = -443.21646134 energy(sigma->0) = -443.23953424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1918943E-02 (-0.3856969E-03)
number of electron 325.9999805 magnetization
augmentation part 9.2018855 magnetization
Broyden mixing:
rms(total) = 0.12902E-01 rms(broyden)= 0.12896E-01
rms(prec ) = 0.16681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
2.5338 2.4918 1.4015 0.9925 0.9925 0.7790 0.7790 0.5821 0.5821 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38065.23468783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11672964
PAW double counting = 35086.23494048 -34416.77297571
entropy T*S EENTRO = -0.03413654
eigenvalues EBANDS = -2612.20687902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25298963 eV
energy without entropy = -443.21885309 energy(sigma->0) = -443.24161078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2580587E-02 (-0.2099665E-03)
number of electron 325.9999805 magnetization
augmentation part 9.1991947 magnetization
Broyden mixing:
rms(total) = 0.94970E-02 rms(broyden)= 0.94721E-02
rms(prec ) = 0.12485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
2.7603 2.4784 1.5568 1.1373 0.9340 0.9340 0.8743 0.8743 0.5798 0.5798
0.4278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38064.71636648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15036401
PAW double counting = 35065.65305276 -34396.19871937
entropy T*S EENTRO = -0.03334358
eigenvalues EBANDS = -2612.75457690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25557021 eV
energy without entropy = -443.22222664 energy(sigma->0) = -443.24445569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2180241E-02 (-0.8898602E-04)
number of electron 325.9999805 magnetization
augmentation part 9.2054322 magnetization
Broyden mixing:
rms(total) = 0.70979E-02 rms(broyden)= 0.70341E-02
rms(prec ) = 0.98715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
2.9799 2.3441 1.9559 1.0916 1.0916 0.9320 0.9320 0.8083 0.8083 0.5786
0.5786 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38063.89215110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14502943
PAW double counting = 35045.48109895 -34376.02141236
entropy T*S EENTRO = -0.03420151
eigenvalues EBANDS = -2613.58013322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25775046 eV
energy without entropy = -443.22354895 energy(sigma->0) = -443.24634995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2121136E-02 (-0.6796757E-04)
number of electron 325.9999805 magnetization
augmentation part 9.2033406 magnetization
Broyden mixing:
rms(total) = 0.38441E-02 rms(broyden)= 0.38194E-02
rms(prec ) = 0.55775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
3.2035 2.3140 2.3140 1.1964 1.1964 0.9038 0.9038 0.9406 0.8028 0.8028
0.5777 0.5777 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38063.29976860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16175018
PAW double counting = 35048.47677500 -34379.02466742
entropy T*S EENTRO = -0.03244775
eigenvalues EBANDS = -2614.18553235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25987159 eV
energy without entropy = -443.22742384 energy(sigma->0) = -443.24905567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1981610E-02 (-0.3763906E-04)
number of electron 325.9999805 magnetization
augmentation part 9.2003050 magnetization
Broyden mixing:
rms(total) = 0.75130E-02 rms(broyden)= 0.74671E-02
rms(prec ) = 0.86911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
3.9015 2.5478 2.5478 1.3856 1.3856 0.9279 0.9279 0.9694 0.9694 0.7758
0.7758 0.5784 0.5784 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38062.62642835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16722318
PAW double counting = 35055.84813869 -34386.39772518
entropy T*S EENTRO = -0.03079749
eigenvalues EBANDS = -2614.86628340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26185320 eV
energy without entropy = -443.23105571 energy(sigma->0) = -443.25158737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1546851E-02 (-0.4847358E-04)
number of electron 325.9999805 magnetization
augmentation part 9.2011145 magnetization
Broyden mixing:
rms(total) = 0.36502E-02 rms(broyden)= 0.36385E-02
rms(prec ) = 0.40978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
4.8760 2.5461 2.5461 1.4065 1.4065 1.0029 1.0029 0.9605 0.9605 0.4280
0.5786 0.5786 0.8205 0.8205 0.7101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38061.84180206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16270938
PAW double counting = 35058.56567423 -34389.11543607
entropy T*S EENTRO = -0.03009821
eigenvalues EBANDS = -2615.64846668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26340005 eV
energy without entropy = -443.23330184 energy(sigma->0) = -443.25336732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5306599E-03 (-0.1281022E-04)
number of electron 325.9999805 magnetization
augmentation part 9.2013345 magnetization
Broyden mixing:
rms(total) = 0.36847E-02 rms(broyden)= 0.36799E-02
rms(prec ) = 0.41267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
5.1840 2.6458 2.6458 1.7171 1.7171 1.2071 1.2071 0.9392 0.9392 0.4280
0.5783 0.5783 0.8139 0.8139 0.8894 0.8051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38061.34087139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15984831
PAW double counting = 35059.22802988 -34389.77651511
entropy T*S EENTRO = -0.02911609
eigenvalues EBANDS = -2616.14932565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26393071 eV
energy without entropy = -443.23481462 energy(sigma->0) = -443.25422535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2259539E-03 (-0.1376676E-04)
number of electron 325.9999805 magnetization
augmentation part 9.2025960 magnetization
Broyden mixing:
rms(total) = 0.14079E-02 rms(broyden)= 0.13749E-02
rms(prec ) = 0.15202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
5.9359 2.6311 2.6311 1.9345 1.9345 1.0902 1.0902 0.9589 0.9589 0.4280
0.5784 0.5784 0.9134 0.9134 0.8199 0.8199 0.6535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38060.92378241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15487210
PAW double counting = 35060.17651260 -34390.72397436
entropy T*S EENTRO = -0.02840529
eigenvalues EBANDS = -2616.56339866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26415667 eV
energy without entropy = -443.23575138 energy(sigma->0) = -443.25468824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.6572695E-04 (-0.3030463E-05)
number of electron 325.9999805 magnetization
augmentation part 9.2028860 magnetization
Broyden mixing:
rms(total) = 0.13027E-02 rms(broyden)= 0.12934E-02
rms(prec ) = 0.14796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
6.1150 2.6808 2.6808 2.1711 2.1711 1.0734 1.0734 0.4280 0.5783 0.5783
0.9463 0.9463 0.8731 0.8224 0.8654 0.8654 0.7917 0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38060.72126037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15357069
PAW double counting = 35059.17221512 -34389.71869027
entropy T*S EENTRO = -0.02783936
eigenvalues EBANDS = -2616.76623756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26422239 eV
energy without entropy = -443.23638304 energy(sigma->0) = -443.25494261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.3123184E-04 (-0.2866698E-05)
number of electron 325.9999805 magnetization
augmentation part 9.2030312 magnetization
Broyden mixing:
rms(total) = 0.12689E-02 rms(broyden)= 0.12627E-02
rms(prec ) = 0.15089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
6.1331 2.6877 2.6877 2.1738 2.1738 1.0746 1.0746 0.4280 0.5783 0.5783
0.9463 0.9463 0.8487 0.8487 0.8558 0.8558 0.7823 0.7823 0.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38060.53820422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15248531
PAW double counting = 35059.11270158 -34389.65847643
entropy T*S EENTRO = -0.02714935
eigenvalues EBANDS = -2616.94962986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26425362 eV
energy without entropy = -443.23710428 energy(sigma->0) = -443.25520384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.3962741E-06 (-0.3993579E-06)
number of electron 325.9999805 magnetization
augmentation part 9.2030312 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.76214514
-Hartree energ DENC = -38060.52053641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15259534
PAW double counting = 35059.27556494 -34389.82139534
entropy T*S EENTRO = -0.02703916
eigenvalues EBANDS = -2616.96746273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26425402 eV
energy without entropy = -443.23721486 energy(sigma->0) = -443.25524097
--------------------------------------------------------------------------------------------------------
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 -89.7132 2 -89.7544 3 -89.7102 4 -89.7337 5 -89.9269
6 -89.8920 7 -89.6047 8 -90.0516 9 -89.6146 10 -90.0443
11 -91.1647 12 -89.6843 13 -89.7464 14 -89.7066 15 -89.8161
16 -89.8765 17 -89.9461 18 -89.7270 19 -90.0388 20 -89.7438
21 -90.0517 22 -89.7106 23 -89.7679 24 -89.7128 25 -89.7197
26 -90.0764 27 -89.9823 28 -89.6001 29 -90.0556 30 -89.6417
31 -90.0485 32 -89.6888 33 -89.7469 34 -89.6956 35 -89.7925
36 -89.8809 37 -90.1152 38 -89.7653 39 -90.0386 40 -89.7841
41 -90.0517 42 -90.9799 43 -77.1118 44 -76.7691 45 -76.8395
46 -76.8387 47 -76.6867 48 -76.8030 49 -76.8388 50 -76.8419
51 -76.5954 52 -76.8516 53 -76.8331 54 -76.8393 55 -76.6922
56 -76.8982 57 -76.8401 58 -76.8353 59 -39.9595 60 -40.1448
61 -40.1740 62 -39.8610 63 -41.1939 64 -40.1707 65 -40.1462
66 -40.4576 67 -39.9904 68 -40.1549 69 -40.1714 70 -39.8441
71 -40.1721 72 -40.1408 73 -36.4588 74 -70.1810 75 -81.0352
76 -81.0161 77 -80.9472 78 -80.6559 79 -76.8927 80 -80.2452
E-fermi : -0.6689 XC(G=0): -5.5224 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6363 2.00000
2 -25.4548 2.00000
3 -24.9178 2.00000
4 -24.5989 2.00000
5 -23.6675 2.00000
6 -21.5970 2.00000
7 -21.5769 2.00000
8 -21.5334 2.00000
9 -21.3027 2.00000
10 -21.1737 2.00000
11 -21.0471 2.00000
12 -21.0469 2.00000
13 -21.0456 2.00000
14 -21.0440 2.00000
15 -21.0394 2.00000
16 -20.9387 2.00000
17 -20.9222 2.00000
18 -20.8909 2.00000
19 -20.6072 2.00000
20 -20.5471 2.00000
21 -20.3999 2.00000
22 -20.2974 2.00000
23 -16.7052 2.00000
24 -12.2573 2.00000
25 -11.6323 2.00000
26 -11.3329 2.00000
27 -11.1890 2.00000
28 -11.0963 2.00000
29 -10.9244 2.00000
30 -10.7717 2.00000
31 -10.6369 2.00000
32 -10.6044 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.178 26.761 0.002 0.001 0.000 0.003 0.002 0.000
26.761 37.347 0.002 0.001 0.000 0.004 0.003 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29353.91738-34915.73864 28953.51783 197.78842 -108.12700 44.81703
Hartree 33799.32223-28592.95567 32852.80429 114.04229 -48.16386 36.21812
E(xc) -1328.59728 -1329.95344 -1327.83028 0.35080 -0.09971 -0.20543
Local -67422.93925 59245.60929-66023.17463 -310.16477 140.42186 -87.85730
n-local 890.96647 911.97133 911.45955 0.06739 -2.55057 3.03411
augment -22.28059 -20.72548 -25.05373 -0.16446 1.50329 1.35656
Kinetic 4584.53840 4538.05585 4501.79454 -2.43654 14.76542 3.26245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5159925 -19.1801058 -11.9257775 -0.5168601 -2.2505767 0.6255316
in kB -0.3930610 -14.6105836 -9.0845468 -0.3937219 -1.7143930 0.4765032
external PRESSURE = -8.0293971 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50536 7.78944 0.67937 0.002712 0.001406 0.037304
6.50977 9.75719 4.81570 -0.000997 0.009651 0.004092
0.75718 7.78436 2.08773 0.003773 -0.001420 -0.031065
0.75977 9.70946 3.44392 -0.008840 0.011684 -0.006027
6.57529 13.73315 4.74666 0.039772 -0.400953 -0.410442
0.79006 13.61276 3.31514 -0.029174 -0.063533 0.149544
6.49521 11.61867 0.71751 -0.002449 0.049066 0.008572
6.47753 5.81669 4.79171 -0.000085 -0.002258 -0.029659
0.75996 11.61140 2.08387 0.013152 0.000981 -0.017132
0.72902 5.79807 3.40141 0.000155 -0.007663 0.029262
2.66346 16.60452 5.63269 -2.376327 0.182853 1.526438
6.50860 7.80044 6.12073 -0.000081 -0.000389 0.033591
6.50860 9.73010 10.17529 -0.010542 0.010562 0.001689
0.75921 7.82342 7.52399 0.003592 0.000288 -0.035212
0.76717 9.80991 8.80847 0.004335 0.003571 0.005579
6.52792 13.60814 10.29714 -0.006520 -0.112389 -0.252756
0.78234 13.73224 8.89776 -0.177693 -1.927730 1.091648
6.52086 11.75832 6.08094 0.000643 -0.034568 0.016790
6.47740 5.79752 10.21513 0.004787 -0.008069 -0.022442
0.77006 11.79422 7.49093 -0.016115 0.015350 -0.018601
0.73106 5.82467 8.83218 0.002701 -0.006017 0.020397
2.67369 7.78968 0.68065 0.005566 0.003891 0.039621
2.67976 9.74256 4.80886 0.002709 0.020049 -0.023434
4.59014 7.79281 2.08712 0.001568 0.012898 -0.038372
4.59745 9.72014 3.44384 0.000144 0.018124 0.009764
2.69244 13.66212 4.71332 0.029434 -0.714816 -0.688754
4.64267 13.70529 3.37877 0.074018 -0.357183 0.076805
2.70096 11.61340 0.73575 -0.000428 0.042131 0.010480
2.64424 5.80911 4.79074 0.003945 -0.006728 -0.041070
4.60766 11.66424 2.14415 -0.021488 -0.034516 0.012137
4.56112 5.80574 3.40213 0.003499 -0.007226 0.034679
2.67129 7.79088 6.11917 0.003190 0.012859 0.046828
2.68588 9.73227 10.18049 0.000948 0.010803 0.003455
4.58925 7.80822 7.51472 0.006292 -0.003383 -0.035689
4.59680 9.78421 8.80119 -0.007375 0.006287 0.022573
2.69709 13.59896 10.32050 -0.077937 -0.094149 -0.269798
4.59452 13.69243 8.89378 0.018904 -0.312825 0.419025
2.68683 11.72924 6.08632 0.020178 -0.019408 0.056410
2.64646 5.79795 10.21670 0.004190 -0.010444 -0.022558
4.60434 11.76527 7.48981 -0.000068 0.029381 -0.028285
4.56152 5.81669 8.83048 0.002705 -0.009656 0.021886
4.57854 16.74033 8.03508 1.233479 -0.690898 0.983503
2.55553 14.95640 5.71000 1.033008 1.227668 -0.035876
0.86306 14.93315 2.27500 0.026248 0.068225 0.013839
2.56147 4.50635 5.85994 0.001002 0.009112 0.002886
0.64408 4.48823 2.34079 -0.002347 0.003052 -0.004134
2.77783 14.92492 0.50397 0.055486 0.097635 0.084941
0.85039 15.18181 8.33376 1.033081 0.606236 0.510322
2.56138 4.49259 0.44503 -0.002790 0.001982 0.002799
0.64716 4.54102 7.74058 -0.002276 0.006474 -0.006111
6.61232 15.01330 5.76573 -0.199874 0.307957 0.332379
4.72609 14.94972 2.25888 -0.059485 0.233455 0.135376
6.39175 4.51691 5.86437 -0.000242 0.004897 0.001205
4.47848 4.49719 2.33969 -0.001662 0.007635 -0.002213
6.60563 14.93969 0.47584 -0.002420 0.087272 0.088889
4.55171 15.09933 8.04848 -0.196631 0.507432 -0.290337
6.39357 4.49240 0.44378 -0.002948 0.005139 0.002027
4.47683 4.52909 7.74383 -0.001526 0.001683 -0.005183
0.09690 15.04274 1.62562 -0.018635 -0.020064 -0.015764
7.15190 4.43398 6.51676 0.002373 -0.001078 -0.000659
1.40246 4.39878 1.68884 0.003378 -0.001319 -0.000535
2.01236 15.03969 1.15724 -0.006018 -0.023057 -0.032888
0.56411 15.86477 7.76451 -0.730305 1.370287 -1.339147
7.15156 4.40291 1.09651 0.002738 -0.002727 -0.002191
1.40903 4.44775 7.09134 0.001234 -0.002986 0.001323
7.27129 15.73485 5.74898 0.121491 0.116440 -0.161137
3.94189 15.06266 1.63195 -0.054416 -0.031448 -0.063829
3.32022 4.42236 6.51337 0.005761 -0.002111 -0.000563
5.23671 4.40693 1.68749 0.002360 -0.000947 0.000116
5.84575 15.04047 1.14205 0.047458 -0.008271 -0.068077
3.32017 4.40401 1.09680 0.000189 -0.000293 -0.000655
5.23783 4.44180 7.09266 0.003437 -0.004587 -0.000228
3.42821 18.82221 6.98575 -0.747105 3.400802 0.914105
3.53171 17.38719 6.86987 -0.299438 0.479675 0.675436
6.10081 17.16240 7.82055 -0.054407 0.130855 -0.172149
2.44014 17.26410 4.25256 -0.425760 -0.256192 -2.281402
4.19875 17.23427 9.49962 -0.209302 0.083469 -0.109227
1.09755 16.85807 6.16397 -0.075044 -0.032121 0.236682
3.31032 20.04766 7.19600 0.420213 -3.832440 -0.610093
4.25465 17.98867 5.38082 1.582900 -0.153356 -0.490703
-----------------------------------------------------------------------------------
total drift: 0.070004 -0.010342 0.073880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.2642540210 eV
energy without entropy= -443.2372148564 energy(sigma->0) = -443.25524097
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.929 0.173 1.805
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 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.625 0.939 0.480 2.044
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.713 0.918 0.151 1.783
17 0.703 0.941 0.218 1.862
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.917 0.055 1.697
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.707 0.930 0.171 1.808
27 0.709 0.920 0.152 1.782
28 0.725 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.930 0.058 1.714
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 0.712 0.920 0.152 1.784
37 0.705 0.910 0.167 1.782
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.629 0.962 0.491 2.083
43 1.245 2.957 0.006 4.208
44 1.246 2.938 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 2.938 0.009 4.194
48 1.228 3.038 0.008 4.274
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.241 2.958 0.010 4.209
52 1.246 2.943 0.009 4.197
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 2.973 0.005 4.214
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 0.136 0.006 0.000 0.142
63 0.155 0.007 0.001 0.163
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.097 0.003 0.000 0.100
74 1.016 2.070 0.011 3.097
75 1.474 3.752 0.006 5.231
76 1.477 3.768 0.007 5.252
77 1.475 3.746 0.006 5.228
78 1.470 3.756 0.004 5.230
79 1.476 3.665 0.002 5.143
80 1.502 3.612 0.004 5.117
--------------------------------------------------
tot 61.80 110.48 5.09 177.36
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 752.907
User time (sec): 751.247
System time (sec): 1.660
Elapsed time (sec): 752.986
Maximum memory used (kb): 1579532.
Average memory used (kb): N/A
Minor page faults: 164110
Major page faults: 0
Voluntary context switches: 8270