iterations/neb0_image05_iter56_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 20:43:58
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 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.102 0.537 0.308- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.064- 13 2.34 30 2.36 9 2.36 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.330 0.655 0.516- 76 1.59 43 1.59 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 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 2.35 33 2.35 14 2.37 20 2.38
16 0.851 0.538 0.947- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.105 0.541 0.826- 48 1.68 36 2.33 16 2.35 20 2.40
18 0.850 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.693- 38 2.36 18 2.36 15 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.537 0.431- 43 1.69 6 2.35 27 2.35 38 2.37
27 0.608 0.538 0.309- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.192- 25 2.34 28 2.35 7 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 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 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.351 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34
37 0.597 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.38
38 0.349 0.463 0.565- 40 2.36 23 2.36 20 2.36 26 2.37
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.608 0.658 0.736- 77 1.59 56 1.60 75 1.60 74 1.78
43 0.348 0.592 0.519- 11 1.59 26 1.69
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.136 0.600 0.757- 63 0.97 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.594 0.529- 66 0.97 5 1.68
52 0.613 0.591 0.214- 67 1.01 27 1.69
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 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.033 0.620 0.732- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.939 0.621 0.517- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.419 0.756 0.666- 79 0.94
74 0.484 0.686 0.613- 80 1.44 11 1.76 42 1.78
75 0.805 0.678 0.717- 42 1.60
76 0.344 0.680 0.383- 11 1.59
77 0.541 0.685 0.860- 42 1.59
78 0.138 0.671 0.561- 11 1.61
79 0.412 0.792 0.684- 73 0.94
80 0.610 0.712 0.536- 74 1.44
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)
0.848746050 0.307466970 0.063476790
0.849415140 0.385199700 0.444238810
0.098705620 0.307330420 0.192598450
0.098716050 0.383546500 0.318103080
0.855077500 0.540082400 0.436517970
0.101726770 0.537074210 0.307521020
0.850043390 0.459237280 0.063859750
0.845142060 0.229587230 0.442011810
0.098780930 0.458593790 0.191561710
0.095020090 0.228842610 0.314134070
0.330424730 0.654742970 0.516399380
0.849167990 0.307897380 0.565120680
0.849446500 0.383983610 0.938411490
0.099268810 0.308718280 0.693519150
0.099651450 0.386954420 0.812812130
0.851139450 0.538412480 0.946510590
0.105133940 0.541484610 0.825722230
0.850488360 0.463640400 0.563815100
0.845069390 0.228817470 0.942499980
0.099035310 0.465753500 0.692984110
0.095276040 0.229763680 0.815065020
0.348728320 0.307431550 0.063485650
0.348774780 0.385387440 0.443787060
0.598726030 0.307516530 0.192713860
0.599541890 0.383785820 0.318485740
0.353695960 0.537087930 0.430751030
0.607547300 0.537929420 0.308624810
0.350906960 0.458133990 0.067890010
0.345030830 0.229528100 0.441870860
0.602219420 0.458995920 0.192383760
0.595071400 0.229023380 0.314288150
0.348685590 0.307981960 0.564510440
0.349408600 0.383952930 0.938942570
0.598660360 0.308295130 0.692955360
0.599187080 0.386179570 0.812925300
0.351277600 0.536279340 0.952044750
0.597248710 0.539573450 0.823743860
0.348568650 0.463031880 0.564856880
0.345161410 0.228790790 0.942625670
0.599723310 0.464358170 0.691410040
0.595017910 0.229580200 0.814901980
0.608088700 0.658409800 0.736111680
0.348335170 0.592037250 0.518605990
0.110850910 0.590208560 0.212893540
0.334416400 0.178030510 0.540771850
0.084111870 0.176992160 0.216214960
0.363596830 0.589230930 0.046619090
0.136499930 0.600267200 0.757381790
0.334254110 0.177066290 0.040868300
0.084504530 0.178769250 0.714733320
0.851394200 0.593524880 0.528841140
0.613009360 0.590807150 0.213506070
0.834265160 0.178159870 0.541085890
0.584386580 0.177234400 0.216191450
0.860442200 0.590523220 0.044084040
0.590221320 0.595554420 0.740946630
0.834266140 0.177087750 0.040745980
0.584355440 0.178476260 0.714921200
0.012149420 0.593119610 0.151459530
0.933290880 0.175113720 0.601547330
0.182903700 0.173698900 0.155767320
0.263196220 0.593605720 0.105956020
0.033291200 0.619774570 0.731881410
0.933069800 0.173803480 0.101203440
0.183674610 0.175453370 0.654437680
0.938681310 0.620867210 0.516651410
0.513092140 0.593331030 0.152585290
0.433399940 0.174843040 0.601188440
0.683160440 0.173957390 0.155725250
0.761511030 0.593875270 0.105334370
0.433036370 0.173833280 0.101340240
0.683477780 0.175286820 0.654549890
0.418726430 0.756279720 0.665868990
0.483994430 0.685915010 0.613348730
0.804892000 0.677910160 0.716803260
0.344225390 0.680477730 0.382783570
0.540557030 0.685008150 0.860087350
0.137792100 0.671298540 0.561230580
0.411944240 0.792463190 0.683821140
0.610319540 0.712165090 0.536076070
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)
0.84874605 0.30746697 0.06347679
0.84941514 0.38519970 0.44423881
0.09870562 0.30733042 0.19259845
0.09871605 0.38354650 0.31810308
0.85507750 0.54008240 0.43651797
0.10172677 0.53707421 0.30752102
0.85004339 0.45923728 0.06385975
0.84514206 0.22958723 0.44201181
0.09878093 0.45859379 0.19156171
0.09502009 0.22884261 0.31413407
0.33042473 0.65474297 0.51639938
0.84916799 0.30789738 0.56512068
0.84944650 0.38398361 0.93841149
0.09926881 0.30871828 0.69351915
0.09965145 0.38695442 0.81281213
0.85113945 0.53841248 0.94651059
0.10513394 0.54148461 0.82572223
0.85048836 0.46364040 0.56381510
0.84506939 0.22881747 0.94249998
0.09903531 0.46575350 0.69298411
0.09527604 0.22976368 0.81506502
0.34872832 0.30743155 0.06348565
0.34877478 0.38538744 0.44378706
0.59872603 0.30751653 0.19271386
0.59954189 0.38378582 0.31848574
0.35369596 0.53708793 0.43075103
0.60754730 0.53792942 0.30862481
0.35090696 0.45813399 0.06789001
0.34503083 0.22952810 0.44187086
0.60221942 0.45899592 0.19238376
0.59507140 0.22902338 0.31428815
0.34868559 0.30798196 0.56451044
0.34940860 0.38395293 0.93894257
0.59866036 0.30829513 0.69295536
0.59918708 0.38617957 0.81292530
0.35127760 0.53627934 0.95204475
0.59724871 0.53957345 0.82374386
0.34856865 0.46303188 0.56485688
0.34516141 0.22879079 0.94262567
0.59972331 0.46435817 0.69141004
0.59501791 0.22958020 0.81490198
0.60808870 0.65840980 0.73611168
0.34833517 0.59203725 0.51860599
0.11085091 0.59020856 0.21289354
0.33441640 0.17803051 0.54077185
0.08411187 0.17699216 0.21621496
0.36359683 0.58923093 0.04661909
0.13649993 0.60026720 0.75738179
0.33425411 0.17706629 0.04086830
0.08450453 0.17876925 0.71473332
0.85139420 0.59352488 0.52884114
0.61300936 0.59080715 0.21350607
0.83426516 0.17815987 0.54108589
0.58438658 0.17723440 0.21619145
0.86044220 0.59052322 0.04408404
0.59022132 0.59555442 0.74094663
0.83426614 0.17708775 0.04074598
0.58435544 0.17847626 0.71492120
0.01214942 0.59311961 0.15145953
0.93329088 0.17511372 0.60154733
0.18290370 0.17369890 0.15576732
0.26319622 0.59360572 0.10595602
0.03329120 0.61977457 0.73188141
0.93306980 0.17380348 0.10120344
0.18367461 0.17545337 0.65443768
0.93868131 0.62086721 0.51665141
0.51309214 0.59333103 0.15258529
0.43339994 0.17484304 0.60118844
0.68316044 0.17395739 0.15572525
0.76151103 0.59387527 0.10533437
0.43303637 0.17383328 0.10134024
0.68347778 0.17528682 0.65454989
0.41872643 0.75627972 0.66586899
0.48399443 0.68591501 0.61334873
0.80489200 0.67791016 0.71680326
0.34422539 0.68047773 0.38278357
0.54055703 0.68500815 0.86008735
0.13779210 0.67129854 0.56123058
0.41194424 0.79246319 0.68382114
0.61031954 0.71216509 0.53607607
position of ions in cartesian coordinates (Angst):
6.50402586 7.78696998 0.68791448
6.50915316 9.75564464 4.81433149
0.75639104 7.78351168 2.08723948
0.75647096 9.71377537 3.44736578
6.55254439 13.67823488 4.73065874
0.77954241 13.60204886 3.33268525
6.51396750 11.63073520 0.69206471
6.47640812 5.81457210 4.79019691
0.75696814 11.61443804 2.07600406
0.72814845 5.79571371 3.40435259
2.53207775 16.58215141 5.59635434
6.50725922 7.79787063 6.12435974
6.50939347 9.72484570 10.16980930
0.76070682 7.81866090 7.51584734
0.76363903 9.80008503 8.80865638
6.52236672 13.63594215 10.25758136
0.80565190 13.71374753 8.94856649
6.51737735 11.74224950 6.11021083
6.47585124 5.79507701 10.21411733
0.75891748 11.79576629 7.51004898
0.73010982 5.81904091 8.83307154
2.67233999 7.78607292 0.68801050
2.67269602 9.76039938 4.80943575
4.58809744 7.78822514 2.08849021
4.59434946 9.71983643 3.45151277
2.71040751 13.60239633 4.66816091
4.65569571 13.62370808 3.34464731
2.68903513 11.60279306 0.73574169
2.64400575 5.81307457 4.78866940
4.61486764 11.62462247 2.08491283
4.56009165 5.80029193 3.40602240
2.67201254 7.80001272 6.11774641
2.67755304 9.72406870 10.17556476
4.58759420 7.80794412 7.50973740
4.59163051 9.78046103 8.80988284
2.69187538 13.58191782 10.31755649
4.57677659 13.66534511 8.92712638
2.67111642 11.72683800 6.12150087
2.64500640 5.79440131 10.21547947
4.59573970 11.76042789 7.49299037
4.55968175 5.81439406 8.83130463
4.65984452 16.67501828 7.97743367
2.66932724 14.99405380 5.62026795
0.84946161 14.94774003 2.30718265
2.56266631 4.50883630 5.86048514
0.64455767 4.48253884 2.34317774
2.78627887 14.92298038 0.50522320
1.04601261 15.20248716 8.20794338
2.56142267 4.48441627 0.44290039
0.64756666 4.52754578 7.74575082
6.52431889 15.03172982 5.73118893
4.69755203 14.96290004 2.31382079
6.39305735 4.51211250 5.86388847
4.47821280 4.48867386 2.34292295
6.59365462 14.95570917 0.47775020
4.52292500 15.08313035 8.02983128
6.39306486 4.48495977 0.44157478
4.47797417 4.52012546 7.74778692
0.09310222 15.02146587 1.64140631
7.15190134 4.43496510 6.51912482
1.40160934 4.39913308 1.68809095
2.01689895 15.03377719 1.14827294
0.25511379 15.69653471 7.93158913
7.15020718 4.40178170 1.09676799
1.40751690 4.44356714 7.09231129
7.19320875 15.72420713 5.59908566
3.93187638 15.02682033 1.65360646
3.32118708 4.42810980 6.51523543
5.23512677 4.40567965 1.68763502
5.83553517 15.04060386 1.14153595
3.31840101 4.40253642 1.09825053
5.23755858 4.43934906 7.09352734
3.20874251 19.15369144 7.21619537
3.70889772 17.37162073 6.64701966
6.16796789 17.16888829 7.76818330
2.63783359 17.23391509 4.14832507
4.14234258 17.34865341 9.32099023
1.05591464 17.00144108 6.08220172
3.15676991 20.07008124 7.41074749
4.67693967 18.03643550 5.80959575
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2350
Maximum index for augmentation-charges 4207 (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) : 0.2100534E+04 (-0.1160514E+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 = 23138.83647193
-Hartree energ DENC = -37314.37823512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34496987
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02474480
eigenvalues EBANDS = -534.33149829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.53431647 eV
energy without entropy = 2100.55906127 energy(sigma->0) = 2100.54256474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2239455E+04 (-0.2150126E+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 = 23138.83647193
-Hartree energ DENC = -37314.37823512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34496987
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00324672
eigenvalues EBANDS = -2773.81475655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.92095027 eV
energy without entropy = -138.92419699 energy(sigma->0) = -138.92203251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3235980E+03 (-0.3203795E+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 = 23138.83647193
-Hartree energ DENC = -37314.37823512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34496987
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00315813
eigenvalues EBANDS = -3097.41271294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.51899524 eV
energy without entropy = -462.52215338 energy(sigma->0) = -462.52004795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1239730E+02 (-0.1233213E+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 = 23138.83647193
-Hartree energ DENC = -37314.37823512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34496987
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344296
eigenvalues EBANDS = -3109.81029741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.91629488 eV
energy without entropy = -474.91973785 energy(sigma->0) = -474.91744254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2156
total energy-change (2. order) :-0.4649651E+00 (-0.4644297E+00)
number of electron 326.0000036 magnetization
augmentation part 11.8379536 magnetization
Broyden mixing:
rms(total) = 0.42146E+01 rms(broyden)= 0.42106E+01
rms(prec ) = 0.43691E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37314.37823512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34496987
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344697
eigenvalues EBANDS = -3110.27526649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.38125996 eV
energy without entropy = -475.38470693 energy(sigma->0) = -475.38240895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2929954E+02 (-0.1263624E+02)
number of electron 326.0000025 magnetization
augmentation part 9.4954028 magnetization
Broyden mixing:
rms(total) = 0.24884E+01 rms(broyden)= 0.24875E+01
rms(prec ) = 0.25148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37707.73690427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26256995
PAW double counting = 19896.63993835 -19227.20575738
entropy T*S EENTRO = 0.00381664
eigenvalues EBANDS = -2706.76372870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08171926 eV
energy without entropy = -446.08553590 energy(sigma->0) = -446.08299148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1502268E+00 (-0.1565881E+01)
number of electron 326.0000022 magnetization
augmentation part 8.9392921 magnetization
Broyden mixing:
rms(total) = 0.10515E+01 rms(broyden)= 0.10513E+01
rms(prec ) = 0.10763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
1.1951 1.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37775.54942856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.09998617
PAW double counting = 28244.75616136 -27575.38737242
entropy T*S EENTRO = 0.00327934
eigenvalues EBANDS = -2644.87291814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23194611 eV
energy without entropy = -446.23522545 energy(sigma->0) = -446.23303922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4955316E+00 (-0.1814075E+00)
number of electron 326.0000023 magnetization
augmentation part 9.1596536 magnetization
Broyden mixing:
rms(total) = 0.44983E+00 rms(broyden)= 0.44979E+00
rms(prec ) = 0.46315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
1.0384 1.0384 2.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37790.83940549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.06569671
PAW double counting = 31605.53381248 -30935.93273338
entropy T*S EENTRO = 0.00315517
eigenvalues EBANDS = -2631.28528610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73641447 eV
energy without entropy = -445.73956964 energy(sigma->0) = -445.73746620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4598888E-01 (-0.5135854E-01)
number of electron 326.0000024 magnetization
augmentation part 9.2140919 magnetization
Broyden mixing:
rms(total) = 0.84331E-01 rms(broyden)= 0.84303E-01
rms(prec ) = 0.89466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
2.5029 1.0926 1.0926 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37838.08065888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22537117
PAW double counting = 34654.89367591 -33985.50242710
entropy T*S EENTRO = 0.00317827
eigenvalues EBANDS = -2587.94791111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69042559 eV
energy without entropy = -445.69360387 energy(sigma->0) = -445.69148502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9354523E-02 (-0.1254390E-01)
number of electron 326.0000023 magnetization
augmentation part 9.1706803 magnetization
Broyden mixing:
rms(total) = 0.49683E-01 rms(broyden)= 0.49639E-01
rms(prec ) = 0.53245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.3830 1.7808 0.9998 1.0787 1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37848.95395972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97591909
PAW double counting = 35040.01209570 -34370.56478471
entropy T*S EENTRO = 0.00316997
eigenvalues EBANDS = -2577.89056659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69978012 eV
energy without entropy = -445.70295008 energy(sigma->0) = -445.70083677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3795108E-02 (-0.2007494E-02)
number of electron 326.0000023 magnetization
augmentation part 9.1863636 magnetization
Broyden mixing:
rms(total) = 0.17928E-01 rms(broyden)= 0.17914E-01
rms(prec ) = 0.21548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
2.5410 1.9665 1.1509 0.9806 1.0503 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37847.70436164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82850631
PAW double counting = 34876.19704392 -34206.62424405
entropy T*S EENTRO = 0.00315740
eigenvalues EBANDS = -2579.12202330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70357522 eV
energy without entropy = -445.70673263 energy(sigma->0) = -445.70462769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2282529E-02 (-0.5914617E-03)
number of electron 326.0000023 magnetization
augmentation part 9.1886002 magnetization
Broyden mixing:
rms(total) = 0.11016E-01 rms(broyden)= 0.11011E-01
rms(prec ) = 0.14136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.7912 2.4404 0.9529 1.1113 1.1113 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37850.61656612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00766697
PAW double counting = 34884.47840217 -34214.90644838
entropy T*S EENTRO = 0.00315639
eigenvalues EBANDS = -2576.39041492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70585775 eV
energy without entropy = -445.70901414 energy(sigma->0) = -445.70690988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2160736E-02 (-0.3063381E-03)
number of electron 326.0000023 magnetization
augmentation part 9.1823345 magnetization
Broyden mixing:
rms(total) = 0.65753E-02 rms(broyden)= 0.65695E-02
rms(prec ) = 0.88928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
2.6800 2.2625 1.1580 1.0129 1.1140 1.1140 1.0054 1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.56209506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10562163
PAW double counting = 34868.93173522 -34199.35110407
entropy T*S EENTRO = 0.00315263
eigenvalues EBANDS = -2574.55367497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70801849 eV
energy without entropy = -445.71117112 energy(sigma->0) = -445.70906936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8120762E-03 (-0.4163353E-04)
number of electron 326.0000023 magnetization
augmentation part 9.1846549 magnetization
Broyden mixing:
rms(total) = 0.44111E-02 rms(broyden)= 0.44090E-02
rms(prec ) = 0.69355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
2.8386 2.2308 1.6737 1.0364 1.0364 1.1359 1.1359 0.9826 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.41274988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09703280
PAW double counting = 34862.90514795 -34193.32756451
entropy T*S EENTRO = 0.00315289
eigenvalues EBANDS = -2574.69219595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70883056 eV
energy without entropy = -445.71198345 energy(sigma->0) = -445.70988153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2332267E-02 (-0.5385238E-04)
number of electron 326.0000023 magnetization
augmentation part 9.1843130 magnetization
Broyden mixing:
rms(total) = 0.29915E-02 rms(broyden)= 0.29891E-02
rms(prec ) = 0.45771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
3.3771 2.3635 2.3635 1.0115 1.0115 1.0703 1.0703 1.1032 0.8856 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37853.09223991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13198861
PAW double counting = 34849.61224375 -34180.04371041
entropy T*S EENTRO = 0.00315231
eigenvalues EBANDS = -2574.04094334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71116283 eV
energy without entropy = -445.71431514 energy(sigma->0) = -445.71221360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1893408E-02 (-0.3564306E-04)
number of electron 326.0000023 magnetization
augmentation part 9.1852564 magnetization
Broyden mixing:
rms(total) = 0.27442E-02 rms(broyden)= 0.27430E-02
rms(prec ) = 0.34327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
3.7982 2.5358 2.3546 1.0124 1.0124 1.0432 1.0432 1.1410 0.9732 0.9732
0.8250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37853.19573598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13409729
PAW double counting = 34840.15973142 -34170.59194099
entropy T*S EENTRO = 0.00315144
eigenvalues EBANDS = -2573.94070557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71305624 eV
energy without entropy = -445.71620768 energy(sigma->0) = -445.71410672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9547982E-03 (-0.2111203E-04)
number of electron 326.0000023 magnetization
augmentation part 9.1866436 magnetization
Broyden mixing:
rms(total) = 0.18843E-02 rms(broyden)= 0.18826E-02
rms(prec ) = 0.22955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
4.2689 2.5798 2.3063 1.2808 1.2808 1.0237 1.0237 0.9901 0.9901 0.8915
0.9585 0.9585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37853.02851726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12883383
PAW double counting = 34845.00000493 -34175.42904555
entropy T*S EENTRO = 0.00315134
eigenvalues EBANDS = -2574.10678446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71401104 eV
energy without entropy = -445.71716238 energy(sigma->0) = -445.71506149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5443632E-03 (-0.9856164E-05)
number of electron 326.0000023 magnetization
augmentation part 9.1859091 magnetization
Broyden mixing:
rms(total) = 0.16971E-02 rms(broyden)= 0.16962E-02
rms(prec ) = 0.19361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
5.3979 2.8394 2.3494 2.1591 1.0015 1.0015 1.0008 1.0008 1.0473 1.0473
0.9589 0.9589 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.94640812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13114762
PAW double counting = 34853.61387541 -34184.04388508
entropy T*S EENTRO = 0.00315134
eigenvalues EBANDS = -2574.19078271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71455540 eV
energy without entropy = -445.71770674 energy(sigma->0) = -445.71560585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3473053E-03 (-0.5089822E-05)
number of electron 326.0000023 magnetization
augmentation part 9.1860109 magnetization
Broyden mixing:
rms(total) = 0.96569E-03 rms(broyden)= 0.96521E-03
rms(prec ) = 0.10888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
6.1614 2.9539 2.3168 2.3168 1.0727 1.0727 1.0050 1.0050 0.9958 0.9958
1.0621 0.8556 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.70347939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12483475
PAW double counting = 34857.92190344 -34188.35105305
entropy T*S EENTRO = 0.00315157
eigenvalues EBANDS = -2574.42860617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71490271 eV
energy without entropy = -445.71805428 energy(sigma->0) = -445.71595323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.8730965E-04 (-0.4261874E-05)
number of electron 326.0000023 magnetization
augmentation part 9.1857292 magnetization
Broyden mixing:
rms(total) = 0.85050E-03 rms(broyden)= 0.84952E-03
rms(prec ) = 0.92939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
6.3476 3.0312 2.3395 2.3395 1.0201 1.0201 1.0307 1.0307 1.0255 1.0255
0.9260 0.9260 0.9389 0.9389 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.60819874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12385929
PAW double counting = 34857.39430229 -34187.82357903
entropy T*S EENTRO = 0.00315169
eigenvalues EBANDS = -2574.52287166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71499002 eV
energy without entropy = -445.71814171 energy(sigma->0) = -445.71604058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3526950E-04 (-0.5114055E-06)
number of electron 326.0000023 magnetization
augmentation part 9.1857136 magnetization
Broyden mixing:
rms(total) = 0.62724E-03 rms(broyden)= 0.62717E-03
rms(prec ) = 0.69597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6805
6.9459 3.0351 2.3416 2.3416 1.0036 1.0036 1.3105 1.3105 0.9615 0.9615
1.0241 1.0241 1.0574 0.8347 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.55167941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12304641
PAW double counting = 34857.36268925 -34187.79126229
entropy T*S EENTRO = 0.00315168
eigenvalues EBANDS = -2574.57931707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71502529 eV
energy without entropy = -445.71817697 energy(sigma->0) = -445.71607585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5192796E-04 (-0.6280347E-06)
number of electron 326.0000023 magnetization
augmentation part 9.1856468 magnetization
Broyden mixing:
rms(total) = 0.30505E-03 rms(broyden)= 0.30477E-03
rms(prec ) = 0.36210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7016
7.2734 3.1813 2.3930 2.1324 2.1324 1.0157 1.0157 0.9790 0.9790 1.0552
1.0552 1.1116 1.1116 0.8705 0.8580 0.8816 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.47656855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12329609
PAW double counting = 34856.44067596 -34186.86901834
entropy T*S EENTRO = 0.00315165
eigenvalues EBANDS = -2574.65496016
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71507721 eV
energy without entropy = -445.71822886 energy(sigma->0) = -445.71612776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3642813E-04 (-0.4562997E-06)
number of electron 326.0000023 magnetization
augmentation part 9.1855918 magnetization
Broyden mixing:
rms(total) = 0.33926E-03 rms(broyden)= 0.33906E-03
rms(prec ) = 0.37061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
7.5165 3.3477 2.6140 2.1113 2.1113 1.3309 1.3309 1.0254 1.0254 1.0455
1.0455 0.9718 0.9718 0.9502 0.9502 0.8263 0.7945 0.7945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.39204515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12275105
PAW double counting = 34855.60528195 -34186.03361492
entropy T*S EENTRO = 0.00315161
eigenvalues EBANDS = -2574.73898433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71511364 eV
energy without entropy = -445.71826525 energy(sigma->0) = -445.71616418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1684429E-04 (-0.2193912E-06)
number of electron 326.0000023 magnetization
augmentation part 9.1855860 magnetization
Broyden mixing:
rms(total) = 0.22926E-03 rms(broyden)= 0.22918E-03
rms(prec ) = 0.25055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
7.7671 3.5985 2.7452 2.2609 2.2609 1.0790 1.0790 1.0659 1.0659 1.2036
1.2036 0.9025 0.9025 0.9733 0.9733 0.9183 0.9183 0.9291 0.8223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.34014867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12243919
PAW double counting = 34854.94207816 -34185.37064682
entropy T*S EENTRO = 0.00315162
eigenvalues EBANDS = -2574.79035011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71513049 eV
energy without entropy = -445.71828210 energy(sigma->0) = -445.71618103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1065043E-04 (-0.1826388E-06)
number of electron 326.0000023 magnetization
augmentation part 9.1856451 magnetization
Broyden mixing:
rms(total) = 0.12316E-03 rms(broyden)= 0.12299E-03
rms(prec ) = 0.13686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
7.8487 3.9522 2.8824 2.3624 2.3624 1.3281 1.3281 1.0648 1.0648 0.9513
0.9513 1.0367 1.0367 1.0809 1.0809 0.8351 0.8351 0.9625 0.8870 0.8023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.29577672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12176897
PAW double counting = 34854.44513166 -34184.87356818
entropy T*S EENTRO = 0.00315162
eigenvalues EBANDS = -2574.83419463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71514114 eV
energy without entropy = -445.71829275 energy(sigma->0) = -445.71619168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.5394086E-05 (-0.7396350E-07)
number of electron 326.0000023 magnetization
augmentation part 9.1856451 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23138.83647193
-Hartree energ DENC = -37852.27492902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12181344
PAW double counting = 34854.47470508 -34184.90301618
entropy T*S EENTRO = 0.00315160
eigenvalues EBANDS = -2574.85521760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71514653 eV
energy without entropy = -445.71829813 energy(sigma->0) = -445.71619706
--------------------------------------------------------------------------------------------------------
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 -89.3138 2 -89.3555 3 -89.3109 4 -89.3377 5 -89.6493
6 -89.6091 7 -89.2366 8 -89.6660 9 -89.2313 10 -89.6608
11 -91.3455 12 -89.2738 13 -89.3212 14 -89.2879 15 -89.3756
16 -89.6289 17 -89.6017 18 -89.3564 19 -89.6609 20 -89.3679
21 -89.6696 22 -89.3078 23 -89.3749 24 -89.3120 25 -89.3343
26 -89.8233 27 -89.5983 28 -89.2008 29 -89.6671 30 -89.2238
31 -89.6587 32 -89.2815 33 -89.3291 34 -89.2881 35 -89.3785
36 -89.5440 37 -89.8620 38 -89.3840 39 -89.6548 40 -89.4104
41 -89.6697 42 -91.2819 43 -76.9834 44 -76.5103 45 -76.4766
46 -76.4812 47 -76.4487 48 -76.3723 49 -76.4786 50 -76.4802
51 -76.4501 52 -76.4654 53 -76.4717 54 -76.4782 55 -76.4916
56 -76.9763 57 -76.4829 58 -76.4757 59 -39.7286 60 -39.7858
61 -39.8160 62 -39.6944 63 -40.4122 64 -39.8159 65 -39.7863
66 -40.5468 67 -39.6306 68 -39.7939 69 -39.8140 70 -39.6872
71 -39.8141 72 -39.7835 73 -39.8494 74 -70.8820 75 -81.5006
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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
19.130 26.694 0.002 0.001 0.000 0.003 0.001 0.000
26.694 37.254 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29315.37154-34660.02259 28483.42190 81.60129 -26.92764 -61.39406
Hartree 33713.84767-28401.53414 32539.89316 13.89497 17.30339 4.06299
E(xc) -1328.80076 -1330.01460 -1327.74203 0.28707 -0.08745 -0.24661
Local -67284.76973 58800.78232-65259.86151 -86.72184 -1.56168 38.11704
n-local 903.26177 906.68905 904.03162 1.79478 -3.12692 -0.21916
augment -25.29684 -20.53262 -22.16751 -1.20005 1.09646 2.76357
Kinetic 4561.93261 4542.16622 4517.55295 -9.92828 12.93445 15.83195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1029066 -17.9097044 -20.3147560 -0.2720658 -0.3693860 -1.0842734
in kB 0.0783899 -13.6428462 -15.4749115 -0.2072481 -0.2813825 -0.8259530
external PRESSURE = -9.6797893 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)
-----------------------------------------------------------------------------------
6.50403 7.78697 0.68791 0.001422 0.018617 0.017918
6.50915 9.75564 4.81433 -0.011071 -0.014186 -0.026245
0.75639 7.78351 2.08724 0.000504 0.001579 -0.012370
0.75647 9.71378 3.44737 -0.018183 0.002467 0.018664
6.55254 13.67823 4.73066 -0.008386 0.123627 0.071135
0.77954 13.60205 3.33269 0.034436 0.018955 -0.016087
6.51397 11.63074 0.69206 -0.008473 -0.002850 -0.005186
6.47641 5.81457 4.79020 0.003569 -0.005082 -0.000473
0.75697 11.61444 2.07600 -0.018250 -0.025243 -0.063980
0.72815 5.79571 3.40435 0.000122 0.005032 0.003623
2.53208 16.58215 5.59635 -0.128737 0.760351 -0.040127
6.50726 7.79787 6.12436 0.004089 -0.003633 0.023424
6.50939 9.72485 10.16981 0.002193 -0.001005 -0.036144
0.76071 7.81866 7.51585 -0.004188 -0.016659 -0.029497
0.76364 9.80009 8.80866 -0.008508 -0.048237 0.041768
6.52237 13.63594 10.25758 -0.014606 0.008457 0.119973
0.80565 13.71375 8.94857 0.035071 0.143214 -0.105525
6.51738 11.74225 6.11021 -0.014050 0.001315 0.033193
6.47585 5.79508 10.21412 0.004561 0.004392 -0.003148
0.75892 11.79577 7.51005 -0.010704 -0.050518 -0.008369
0.73011 5.81904 8.83307 0.005883 0.009187 -0.003346
2.67234 7.78607 0.68801 0.007005 -0.004906 0.020039
2.67270 9.76040 4.80944 0.010881 -0.062692 -0.077887
4.58810 7.78823 2.08849 0.002850 0.015500 -0.003964
4.59435 9.71984 3.45151 0.024084 0.002639 0.018519
2.71041 13.60240 4.66816 -0.033572 0.000218 -0.010993
4.65570 13.62371 3.34465 -0.067613 0.036172 0.012035
2.68904 11.60279 0.73574 0.027139 -0.010900 0.033715
2.64401 5.81307 4.78867 0.000140 -0.005908 -0.002579
4.61487 11.62462 2.08491 0.006274 -0.002200 -0.017152
4.56009 5.80029 3.40602 0.002673 0.007481 -0.006697
2.67201 7.80001 6.11775 -0.000222 -0.029228 0.030702
2.67755 9.72407 10.17556 -0.003042 -0.004699 -0.027705
4.58759 7.80794 7.50974 0.003625 -0.004482 -0.030563
4.59163 9.78046 8.80988 0.010401 -0.023063 0.043376
2.69188 13.58192 10.31756 0.034891 0.074534 0.051848
4.57678 13.66535 8.92713 0.083535 -0.114141 0.073482
2.67112 11.72684 6.12150 0.011309 0.049351 0.024070
2.64501 5.79440 10.21548 0.001710 -0.004262 0.000026
4.59574 11.76043 7.49299 0.009650 -0.020351 -0.018531
4.55968 5.81439 8.83130 0.001278 -0.003816 0.005042
4.65984 16.67502 7.97743 -0.102909 0.544271 -0.150189
2.66933 14.99405 5.62027 0.032388 -0.250650 -0.188630
0.84946 14.94774 2.30718 -0.005399 -0.082312 0.030664
2.56267 4.50884 5.86049 0.004785 0.020382 0.014388
0.64456 4.48254 2.34318 0.008988 0.021255 -0.011061
2.78628 14.92298 0.50522 0.016775 -0.053134 0.006244
1.04601 15.20249 8.20794 -0.064942 -0.319120 0.124205
2.56142 4.48442 0.44290 0.008704 0.015811 0.009871
0.64757 4.52755 7.74575 0.008014 0.025854 -0.009781
6.52432 15.03173 5.73119 -0.135260 -0.285821 -0.082022
4.69755 14.96290 2.31382 0.012427 -0.087247 0.032410
6.39306 4.51211 5.86389 0.008472 0.013177 0.011386
4.47821 4.48867 2.34292 0.008195 0.017271 -0.008818
6.59365 14.95571 0.47775 0.003454 -0.030569 -0.042893
4.52292 15.08313 8.02983 0.011761 -0.139827 0.092194
6.39306 4.48496 0.44157 0.009378 0.024297 0.005868
4.47797 4.52013 7.74779 0.007979 0.020181 -0.011017
0.09310 15.02147 1.64141 -0.020636 0.044807 0.009389
7.15190 4.43497 6.51912 -0.003411 -0.000430 -0.007925
1.40161 4.39913 1.68809 -0.004814 0.002715 0.009738
2.01690 15.03378 1.14827 0.006027 0.004796 -0.002972
0.25511 15.69653 7.93159 -0.099323 0.145649 -0.069354
7.15021 4.40178 1.09677 -0.007522 0.001470 -0.011228
1.40752 4.44357 7.09231 -0.005235 0.003660 0.011873
7.19321 15.72421 5.59909 0.098862 0.192457 -0.050570
3.93188 15.02682 1.65361 -0.002480 0.024666 0.020096
3.32119 4.42811 6.51524 -0.003256 0.005087 -0.007069
5.23513 4.40568 1.68764 -0.006437 0.000616 0.009374
5.83554 15.04060 1.14154 -0.001107 0.003422 -0.015573
3.31840 4.40254 1.09825 -0.005278 0.001926 -0.009910
5.23756 4.43935 7.09353 -0.003034 0.000863 0.009411
3.20874 19.15369 7.21620 -0.006946 -0.633309 -0.104926
3.70890 17.37162 6.64702 -0.032696 -0.316749 0.358380
6.16797 17.16889 7.76818 -0.106203 -0.277883 0.159501
2.63783 17.23392 4.14833 0.205675 -0.179992 0.098142
4.14234 17.34865 9.32099 -0.006636 -0.109931 0.050984
1.05591 17.00144 6.08220 0.048374 -0.099696 0.015668
3.15677 20.07008 7.41075 -0.079408 0.632278 0.156050
4.67694 18.03644 5.80960 0.222982 0.274734 -0.547886
-----------------------------------------------------------------------------------
total drift: 0.024321 -0.006966 0.046044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7151465305 eV
energy without entropy= -445.7182981318 energy(sigma->0) = -445.71619706
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.706
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.922 0.153 1.780
6 0.708 0.932 0.149 1.789
7 0.724 0.941 0.060 1.724
8 0.706 0.915 0.147 1.769
9 0.723 0.945 0.060 1.729
10 0.706 0.916 0.147 1.770
11 0.630 0.956 0.486 2.073
12 0.724 0.929 0.058 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.924 0.061 1.707
16 0.708 0.925 0.148 1.781
17 0.706 0.924 0.154 1.784
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.770
20 0.724 0.923 0.056 1.702
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.930 0.061 1.713
24 0.723 0.926 0.057 1.706
25 0.722 0.933 0.062 1.717
26 0.709 0.913 0.149 1.771
27 0.708 0.928 0.149 1.785
28 0.723 0.949 0.061 1.733
29 0.706 0.915 0.147 1.769
30 0.723 0.943 0.060 1.727
31 0.706 0.917 0.147 1.770
32 0.724 0.928 0.057 1.710
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.926 0.061 1.709
36 0.708 0.937 0.151 1.796
37 0.706 0.912 0.152 1.770
38 0.722 0.931 0.058 1.711
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.147 1.768
42 0.627 0.953 0.486 2.067
43 1.239 2.972 0.006 4.217
44 1.248 2.930 0.009 4.187
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.186
47 1.247 2.933 0.009 4.190
48 1.249 2.930 0.010 4.189
49 1.247 2.930 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.246 2.935 0.010 4.192
52 1.248 2.930 0.009 4.187
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.187
55 1.247 2.931 0.009 4.187
56 1.237 2.974 0.005 4.217
57 1.247 2.930 0.009 4.186
58 1.247 2.931 0.009 4.187
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 0.138 0.006 0.000 0.144
63 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.008 0.001 0.154
74 0.988 2.063 0.020 3.071
75 1.474 3.749 0.006 5.229
76 1.475 3.746 0.006 5.228
77 1.475 3.747 0.006 5.229
78 1.473 3.753 0.005 5.231
79 1.472 3.753 0.008 5.233
80 1.493 3.643 0.010 5.146
--------------------------------------------------
tot 61.81 110.50 4.99 177.29
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 726.431
User time (sec): 724.919
System time (sec): 1.512
Elapsed time (sec): 726.490
Maximum memory used (kb): 1566672.
Average memory used (kb): N/A
Minor page faults: 166285
Major page faults: 0
Voluntary context switches: 7812