iterations/neb0_image05_iter60_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 21:37:20
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 2.37 3 2.37 24 2.38 19 2.39
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.35 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 0.101 0.537 0.307- 44 1.69 9 2.35 26 2.35 5 2.35
7 0.850 0.460 0.063- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.459 0.191- 4 2.34 6 2.35 7 2.35 28 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.332 0.655 0.516- 76 1.58 43 1.60 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.852 0.539 0.946- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.106 0.541 0.827- 48 1.68 16 2.34 36 2.34 20 2.40
18 0.850 0.463 0.564- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 38 2.36 18 2.37 15 2.37 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 2.38 39 2.38
23 0.349 0.385 0.444- 4 2.35 32 2.35 25 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.537 0.431- 43 1.68 6 2.35 27 2.36 38 2.38
27 0.607 0.537 0.309- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.35 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 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 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 15 2.35 35 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 2.37
36 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.34 28 2.35
37 0.599 0.539 0.824- 56 1.68 36 2.34 16 2.35 40 2.38
38 0.348 0.462 0.565- 23 2.36 20 2.36 40 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.37 18 2.37 35 2.37 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.606 0.659 0.736- 77 1.59 75 1.61 56 1.61 74 1.76
43 0.345 0.592 0.516- 11 1.60 26 1.68
44 0.110 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 1.01 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.133 0.599 0.756- 63 0.98 17 1.68
49 0.334 0.177 0.041- 71 1.01 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.528- 66 0.98 5 1.68
52 0.613 0.591 0.214- 67 1.02 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.01 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.595 0.741- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.01 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.01
62 0.263 0.594 0.106- 47 1.01
63 0.030 0.620 0.733- 48 0.98
64 0.933 0.174 0.101- 57 1.01
65 0.184 0.175 0.654- 50 1.01
66 0.937 0.621 0.515- 51 0.98
67 0.513 0.593 0.153- 52 1.02
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.01
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.01
72 0.684 0.175 0.655- 58 1.01
73 0.413 0.757 0.670- 79 0.94
74 0.489 0.686 0.612- 80 1.43 42 1.76 11 1.76
75 0.805 0.677 0.717- 42 1.61
76 0.349 0.681 0.383- 11 1.58
77 0.537 0.686 0.859- 42 1.59
78 0.139 0.671 0.561- 11 1.61
79 0.409 0.794 0.686- 73 0.94
80 0.618 0.710 0.535- 74 1.43
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)
0.848851710 0.307584670 0.063418960
0.849330900 0.385214510 0.444385230
0.098791530 0.307396150 0.192806810
0.098548260 0.383666070 0.318073230
0.854928570 0.539802950 0.436660350
0.100967630 0.536723950 0.307325980
0.850258010 0.459539250 0.062700300
0.845170450 0.229651160 0.441991230
0.097914360 0.458557950 0.191117070
0.095072060 0.228939320 0.314231890
0.332496370 0.655347040 0.515728520
0.849308190 0.307916880 0.565088500
0.849667920 0.384116890 0.938281210
0.099492570 0.308854010 0.693620930
0.099526280 0.386916250 0.812457140
0.852451810 0.538661140 0.946463120
0.106161580 0.541006440 0.827104500
0.850337070 0.463446580 0.564047340
0.845125220 0.228915100 0.942427880
0.098984890 0.465379060 0.693383710
0.095381180 0.229935530 0.814982070
0.348750830 0.307431360 0.063417330
0.348850430 0.385224470 0.443599020
0.598789900 0.307668220 0.193049500
0.599736720 0.384060310 0.318388370
0.352831040 0.536666320 0.430529820
0.607495200 0.537487630 0.308620870
0.351218100 0.457888640 0.068306880
0.345031670 0.229667580 0.441876070
0.603354960 0.458874330 0.191503870
0.595057910 0.229087190 0.314372760
0.348715130 0.308008530 0.564301810
0.349088720 0.383898600 0.938762430
0.598610750 0.308357130 0.692944180
0.599219760 0.386165650 0.812911790
0.354158980 0.536234590 0.952765150
0.599495460 0.539135310 0.824043650
0.348251770 0.462454530 0.565103220
0.345153210 0.228858050 0.942574030
0.599500490 0.464185490 0.691937550
0.595000990 0.229687870 0.814896880
0.606083450 0.658555660 0.736337730
0.344642780 0.592280140 0.515548870
0.110386650 0.590045350 0.213443380
0.334494620 0.178197630 0.540767910
0.084222580 0.177112500 0.216260840
0.364030930 0.589223320 0.047127960
0.133426760 0.599365220 0.756187500
0.334373920 0.177158380 0.040836530
0.084633540 0.178887880 0.714840860
0.850591920 0.593155400 0.528406370
0.612771150 0.590605780 0.214184120
0.834397440 0.178229790 0.541036940
0.584460380 0.177309600 0.216250830
0.860056110 0.590746490 0.043793160
0.590969340 0.595108360 0.741168700
0.834320140 0.177189030 0.040678310
0.584498220 0.178572800 0.714995240
0.011849260 0.593261440 0.151811560
0.933395850 0.175144380 0.601569330
0.182988720 0.173740440 0.155751500
0.263040830 0.593766240 0.106295970
0.030104470 0.619643280 0.733203460
0.933119240 0.173836780 0.101192030
0.183755500 0.175498220 0.654463710
0.936527630 0.621175320 0.514620070
0.512838750 0.593379480 0.152964180
0.433513290 0.174934130 0.601196430
0.683239580 0.174002090 0.155721610
0.761092890 0.593940200 0.105382150
0.433132810 0.173871140 0.101383580
0.683595750 0.175316160 0.654553880
0.413275500 0.757341940 0.669710670
0.488536730 0.685918890 0.611882750
0.804725790 0.676826730 0.716539350
0.348741260 0.680728130 0.382870080
0.536788840 0.686224560 0.858504650
0.139466540 0.671404600 0.561120070
0.408826680 0.793759400 0.686143870
0.618048020 0.710364690 0.535303990
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)
0.84885171 0.30758467 0.06341896
0.84933090 0.38521451 0.44438523
0.09879153 0.30739615 0.19280681
0.09854826 0.38366607 0.31807323
0.85492857 0.53980295 0.43666035
0.10096763 0.53672395 0.30732598
0.85025801 0.45953925 0.06270030
0.84517045 0.22965116 0.44199123
0.09791436 0.45855795 0.19111707
0.09507206 0.22893932 0.31423189
0.33249637 0.65534704 0.51572852
0.84930819 0.30791688 0.56508850
0.84966792 0.38411689 0.93828121
0.09949257 0.30885401 0.69362093
0.09952628 0.38691625 0.81245714
0.85245181 0.53866114 0.94646312
0.10616158 0.54100644 0.82710450
0.85033707 0.46344658 0.56404734
0.84512522 0.22891510 0.94242788
0.09898489 0.46537906 0.69338371
0.09538118 0.22993553 0.81498207
0.34875083 0.30743136 0.06341733
0.34885043 0.38522447 0.44359902
0.59878990 0.30766822 0.19304950
0.59973672 0.38406031 0.31838837
0.35283104 0.53666632 0.43052982
0.60749520 0.53748763 0.30862087
0.35121810 0.45788864 0.06830688
0.34503167 0.22966758 0.44187607
0.60335496 0.45887433 0.19150387
0.59505791 0.22908719 0.31437276
0.34871513 0.30800853 0.56430181
0.34908872 0.38389860 0.93876243
0.59861075 0.30835713 0.69294418
0.59921976 0.38616565 0.81291179
0.35415898 0.53623459 0.95276515
0.59949546 0.53913531 0.82404365
0.34825177 0.46245453 0.56510322
0.34515321 0.22885805 0.94257403
0.59950049 0.46418549 0.69193755
0.59500099 0.22968787 0.81489688
0.60608345 0.65855566 0.73633773
0.34464278 0.59228014 0.51554887
0.11038665 0.59004535 0.21344338
0.33449462 0.17819763 0.54076791
0.08422258 0.17711250 0.21626084
0.36403093 0.58922332 0.04712796
0.13342676 0.59936522 0.75618750
0.33437392 0.17715838 0.04083653
0.08463354 0.17888788 0.71484086
0.85059192 0.59315540 0.52840637
0.61277115 0.59060578 0.21418412
0.83439744 0.17822979 0.54103694
0.58446038 0.17730960 0.21625083
0.86005611 0.59074649 0.04379316
0.59096934 0.59510836 0.74116870
0.83432014 0.17718903 0.04067831
0.58449822 0.17857280 0.71499524
0.01184926 0.59326144 0.15181156
0.93339585 0.17514438 0.60156933
0.18298872 0.17374044 0.15575150
0.26304083 0.59376624 0.10629597
0.03010447 0.61964328 0.73320346
0.93311924 0.17383678 0.10119203
0.18375550 0.17549822 0.65446371
0.93652763 0.62117532 0.51462007
0.51283875 0.59337948 0.15296418
0.43351329 0.17493413 0.60119643
0.68323958 0.17400209 0.15572161
0.76109289 0.59394020 0.10538215
0.43313281 0.17387114 0.10138358
0.68359575 0.17531616 0.65455388
0.41327550 0.75734194 0.66971067
0.48853673 0.68591889 0.61188275
0.80472579 0.67682673 0.71653935
0.34874126 0.68072813 0.38287008
0.53678884 0.68622456 0.85850465
0.13946654 0.67140460 0.56112007
0.40882668 0.79375940 0.68614387
0.61804802 0.71036469 0.53530399
position of ions in cartesian coordinates (Angst):
6.50483554 7.78995087 0.68728776
6.50850762 9.75601972 4.81591828
0.75704937 7.78517637 2.08949753
0.75518517 9.71680362 3.44704229
6.55140312 13.67115747 4.73220174
0.77372505 13.59317810 3.33057155
6.51561216 11.63838295 0.67949945
6.47662568 5.81619121 4.78997388
0.75032753 11.61353035 2.07118538
0.72854670 5.79816301 3.40541269
2.54795293 16.59745020 5.58908406
6.50833359 7.79836449 6.12401100
6.51109024 9.72822118 10.16839743
0.76242151 7.82209843 7.51695036
0.76267984 9.79911833 8.80480927
6.53242347 13.64223976 10.25706691
0.81352680 13.70163730 8.96354651
6.51621800 11.73734077 6.11272768
6.47627907 5.79754961 10.21333597
0.75853111 11.78628315 7.51437955
0.73091552 5.82339322 8.83217259
2.67251249 7.78606811 0.68727009
2.67327573 9.75627197 4.80739792
4.58858688 7.79206687 2.09212762
4.59584246 9.72678822 3.45045755
2.70377954 13.59171855 4.66576360
4.65529647 13.61251921 3.34460461
2.69141942 11.59657927 0.74025942
2.64401219 5.81660706 4.78872586
4.62356939 11.62154306 2.07537723
4.55998827 5.80190799 3.40693934
2.67223891 7.80068563 6.11548543
2.67510177 9.72269272 10.17361253
4.58721404 7.80951435 7.50961624
4.59188094 9.78010849 8.80973643
2.71395568 13.58078447 10.32536365
4.59399366 13.65424869 8.93037529
2.66868814 11.71221592 6.12417052
2.64494356 5.79610475 10.21491983
4.59403220 11.75605456 7.49870713
4.55955209 5.81712093 8.83124936
4.64447809 16.67871236 7.97988343
2.64103209 15.00020528 5.58713715
0.84590394 14.94360654 2.31314140
2.56326572 4.51306882 5.86044244
0.64540605 4.48558660 2.34367495
2.78960542 14.92278765 0.51073796
1.02246260 15.17964343 8.19500055
2.56234079 4.48674856 0.44255609
0.64855528 4.53055023 7.74691626
6.51817094 15.02237229 5.72647722
4.69572660 14.95780011 2.32116900
6.39407102 4.51388331 5.86335799
4.47877834 4.49057839 2.34356647
6.59069598 14.96136376 0.47459786
4.52865715 15.07183335 8.03223791
6.39347866 4.48752481 0.44084142
4.47906831 4.52257045 7.74858931
0.09080206 15.02505788 1.64522135
7.15270574 4.43574160 6.51936324
1.40226086 4.40018513 1.68791950
2.01570818 15.03784255 1.15195706
0.23069356 15.69320964 7.94591653
7.15058605 4.40262506 1.09664434
1.40813677 4.44470302 7.09259339
7.17670488 15.73201039 5.57707150
3.92993463 15.02804739 1.65771259
3.32205569 4.43041676 6.51532202
5.23573323 4.40681173 1.68759558
5.83233093 15.04224829 1.14205376
3.31914004 4.40349527 1.09872022
5.23846259 4.44009213 7.09357058
3.16697148 19.18059344 7.25782866
3.74370582 17.37171899 6.63113245
6.16669420 17.14144913 7.76532324
2.67243915 17.24025677 4.14926260
4.11346656 17.37946045 9.30383810
1.06874604 17.00412718 6.08100409
3.13287973 20.10290932 7.43591952
4.73616378 17.99083821 5.80122852
--------------------------------------------------------------------------------------------------------
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 810196. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9181. 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 2339
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) : 0.2100132E+04 (-0.1160516E+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 = 23160.47751390
-Hartree energ DENC = -37336.23084530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34834238
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02127946
eigenvalues EBANDS = -534.52903001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.13205439 eV
energy without entropy = 2100.15333385 energy(sigma->0) = 2100.13914755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2238588E+04 (-0.2149544E+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 = 23160.47751390
-Hartree energ DENC = -37336.23084530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34834238
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00311594
eigenvalues EBANDS = -2773.14109731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.45561751 eV
energy without entropy = -138.45873345 energy(sigma->0) = -138.45665616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3239664E+03 (-0.3207249E+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 = 23160.47751390
-Hartree energ DENC = -37336.23084530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34834238
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00313530
eigenvalues EBANDS = -3097.10751578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.42201662 eV
energy without entropy = -462.42515191 energy(sigma->0) = -462.42306172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1248205E+02 (-0.1241647E+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 = 23160.47751390
-Hartree energ DENC = -37336.23084530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34834238
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00339548
eigenvalues EBANDS = -3109.58982139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.90406204 eV
energy without entropy = -474.90745753 energy(sigma->0) = -474.90519387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4788590E+00 (-0.4782657E+00)
number of electron 326.0000071 magnetization
augmentation part 11.8339573 magnetization
Broyden mixing:
rms(total) = 0.42146E+01 rms(broyden)= 0.42105E+01
rms(prec ) = 0.43689E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37336.23084530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34834238
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340684
eigenvalues EBANDS = -3110.06869179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.38292109 eV
energy without entropy = -475.38632793 energy(sigma->0) = -475.38405670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2928054E+02 (-0.1264503E+02)
number of electron 326.0000061 magnetization
augmentation part 9.4926105 magnetization
Broyden mixing:
rms(total) = 0.24895E+01 rms(broyden)= 0.24886E+01
rms(prec ) = 0.25160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37730.58970166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25959038
PAW double counting = 19905.22773918 -19235.80097512
entropy T*S EENTRO = 0.00380194
eigenvalues EBANDS = -2705.56222219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10237937 eV
energy without entropy = -446.10618131 energy(sigma->0) = -446.10364668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1416964E+00 (-0.1558517E+01)
number of electron 326.0000060 magnetization
augmentation part 8.9377809 magnetization
Broyden mixing:
rms(total) = 0.10521E+01 rms(broyden)= 0.10519E+01
rms(prec ) = 0.10770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
1.1950 1.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37798.89406765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.08245259
PAW double counting = 28264.23468490 -27594.87003795
entropy T*S EENTRO = 0.00327826
eigenvalues EBANDS = -2643.15977407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24407580 eV
energy without entropy = -446.24735406 energy(sigma->0) = -446.24516856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4982805E+00 (-0.1816548E+00)
number of electron 326.0000060 magnetization
augmentation part 9.1581815 magnetization
Broyden mixing:
rms(total) = 0.44982E+00 rms(broyden)= 0.44978E+00
rms(prec ) = 0.46312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
1.0375 1.0375 2.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37814.93671976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05954655
PAW double counting = 31634.20249472 -30964.61890662
entropy T*S EENTRO = 0.00315084
eigenvalues EBANDS = -2628.81474913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74579530 eV
energy without entropy = -445.74894614 energy(sigma->0) = -445.74684558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4540853E-01 (-0.5155540E-01)
number of electron 326.0000060 magnetization
augmentation part 9.2137843 magnetization
Broyden mixing:
rms(total) = 0.85164E-01 rms(broyden)= 0.85137E-01
rms(prec ) = 0.90280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
2.5029 1.0946 1.0946 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37862.77822630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21355430
PAW double counting = 34694.59410552 -34025.22296044
entropy T*S EENTRO = 0.00317334
eigenvalues EBANDS = -2584.86942130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70038677 eV
energy without entropy = -445.70356011 energy(sigma->0) = -445.70144455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9338619E-02 (-0.1305970E-01)
number of electron 326.0000060 magnetization
augmentation part 9.1705437 magnetization
Broyden mixing:
rms(total) = 0.50586E-01 rms(broyden)= 0.50540E-01
rms(prec ) = 0.54045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.3797 1.7625 1.0038 1.0817 1.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37874.15699498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97792731
PAW double counting = 35082.44775768 -34413.02217635
entropy T*S EENTRO = 0.00316609
eigenvalues EBANDS = -2574.31879324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70972539 eV
energy without entropy = -445.71289147 energy(sigma->0) = -445.71078075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3694496E-02 (-0.2057336E-02)
number of electron 326.0000060 magnetization
augmentation part 9.1864763 magnetization
Broyden mixing:
rms(total) = 0.18089E-01 rms(broyden)= 0.18075E-01
rms(prec ) = 0.21567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
2.5532 1.9694 1.1682 0.9791 1.0529 1.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37873.10057801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82926285
PAW double counting = 34914.62142409 -34245.07554240
entropy T*S EENTRO = 0.00315336
eigenvalues EBANDS = -2575.35052789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71341989 eV
energy without entropy = -445.71657324 energy(sigma->0) = -445.71447100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2385048E-02 (-0.6187257E-03)
number of electron 326.0000060 magnetization
augmentation part 9.1883516 magnetization
Broyden mixing:
rms(total) = 0.11040E-01 rms(broyden)= 0.11035E-01
rms(prec ) = 0.13977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
2.7509 2.4293 0.9459 1.1013 1.1013 1.0501 1.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37876.36258525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01812119
PAW double counting = 34923.25902795 -34253.71398013
entropy T*S EENTRO = 0.00315221
eigenvalues EBANDS = -2572.27892901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71580493 eV
energy without entropy = -445.71895715 energy(sigma->0) = -445.71685567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2030307E-02 (-0.2697465E-03)
number of electron 326.0000060 magnetization
augmentation part 9.1825559 magnetization
Broyden mixing:
rms(total) = 0.61495E-02 rms(broyden)= 0.61439E-02
rms(prec ) = 0.84764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
2.6811 2.2553 1.1539 1.0140 1.1204 1.1204 1.0167 1.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37878.35046373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10753980
PAW double counting = 34907.07921137 -34237.52507388
entropy T*S EENTRO = 0.00314856
eigenvalues EBANDS = -2570.39158547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71783524 eV
energy without entropy = -445.72098380 energy(sigma->0) = -445.71888476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9645302E-03 (-0.4590755E-04)
number of electron 326.0000060 magnetization
augmentation part 9.1849057 magnetization
Broyden mixing:
rms(total) = 0.43678E-02 rms(broyden)= 0.43659E-02
rms(prec ) = 0.67305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
2.8793 2.2614 1.7318 1.1125 1.1125 0.8974 0.9700 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37878.36801917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10501314
PAW double counting = 34900.52250362 -34230.97153417
entropy T*S EENTRO = 0.00314867
eigenvalues EBANDS = -2570.36929997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71879977 eV
energy without entropy = -445.72194844 energy(sigma->0) = -445.71984933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2322007E-02 (-0.5030497E-04)
number of electron 326.0000060 magnetization
augmentation part 9.1837943 magnetization
Broyden mixing:
rms(total) = 0.30694E-02 rms(broyden)= 0.30677E-02
rms(prec ) = 0.44850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
3.3108 2.3557 2.3557 1.0226 1.0226 1.0712 1.0712 1.1236 0.8459 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37879.33326903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14713644
PAW double counting = 34888.44203627 -34218.90251800
entropy T*S EENTRO = 0.00314795
eigenvalues EBANDS = -2569.43704351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72112178 eV
energy without entropy = -445.72426972 energy(sigma->0) = -445.72217109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1739666E-02 (-0.3187051E-04)
number of electron 326.0000060 magnetization
augmentation part 9.1851654 magnetization
Broyden mixing:
rms(total) = 0.24461E-02 rms(broyden)= 0.24448E-02
rms(prec ) = 0.31608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
3.7592 2.5137 2.3481 0.9930 0.9930 1.0228 1.0228 1.1280 0.8466 0.9954
0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37879.46474405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14484061
PAW double counting = 34879.97257946 -34210.43306043
entropy T*S EENTRO = 0.00314725
eigenvalues EBANDS = -2569.30501238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72286144 eV
energy without entropy = -445.72600869 energy(sigma->0) = -445.72391053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.9437835E-03 (-0.1627114E-04)
number of electron 326.0000060 magnetization
augmentation part 9.1866895 magnetization
Broyden mixing:
rms(total) = 0.18858E-02 rms(broyden)= 0.18847E-02
rms(prec ) = 0.22970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
4.2290 2.6044 2.2559 1.2751 1.2751 1.0384 1.0384 1.0071 1.0071 0.9147
0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37879.37610264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13999469
PAW double counting = 34882.78887742 -34213.24587557
entropy T*S EENTRO = 0.00314721
eigenvalues EBANDS = -2569.39323444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72380523 eV
energy without entropy = -445.72695244 energy(sigma->0) = -445.72485430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5604594E-03 (-0.8558018E-05)
number of electron 326.0000060 magnetization
augmentation part 9.1861738 magnetization
Broyden mixing:
rms(total) = 0.14327E-02 rms(broyden)= 0.14319E-02
rms(prec ) = 0.16878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
5.3267 2.8147 2.4115 2.0595 1.0008 1.0008 0.9997 0.9997 1.0647 1.0647
0.9753 0.9753 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37879.31214071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14079197
PAW double counting = 34890.87134878 -34221.32813774
entropy T*S EENTRO = 0.00314716
eigenvalues EBANDS = -2569.45876326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72436569 eV
energy without entropy = -445.72751284 energy(sigma->0) = -445.72541474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3678054E-03 (-0.4800779E-05)
number of electron 326.0000060 magnetization
augmentation part 9.1861949 magnetization
Broyden mixing:
rms(total) = 0.83575E-03 rms(broyden)= 0.83522E-03
rms(prec ) = 0.96417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6759
6.0616 2.9716 2.3747 2.2410 1.0704 1.0704 1.0092 1.0092 1.0436 0.9552
0.9552 0.8455 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37879.12537932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13669250
PAW double counting = 34896.65769407 -34227.11420170
entropy T*S EENTRO = 0.00314740
eigenvalues EBANDS = -2569.64207454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72473349 eV
energy without entropy = -445.72788089 energy(sigma->0) = -445.72578262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.7778382E-04 (-0.3484047E-05)
number of electron 326.0000060 magnetization
augmentation part 9.1858214 magnetization
Broyden mixing:
rms(total) = 0.86894E-03 rms(broyden)= 0.86813E-03
rms(prec ) = 0.94933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6224
6.2170 3.0369 2.3331 2.3235 1.0621 1.0621 1.0266 1.0266 0.9807 0.9807
0.8509 0.8509 0.9262 0.9262 0.7332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37879.05273061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13603655
PAW double counting = 34896.59682686 -34227.05396644
entropy T*S EENTRO = 0.00314750
eigenvalues EBANDS = -2569.71351324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72481128 eV
energy without entropy = -445.72795877 energy(sigma->0) = -445.72586044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3314953E-04 (-0.5262721E-06)
number of electron 326.0000060 magnetization
augmentation part 9.1858713 magnetization
Broyden mixing:
rms(total) = 0.58113E-03 rms(broyden)= 0.58104E-03
rms(prec ) = 0.65382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6763
6.8395 3.0120 2.3308 2.3308 1.0101 1.0101 1.3605 1.3605 0.9549 0.9549
1.0243 1.0243 1.0730 0.8141 0.8605 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37878.99412168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13482294
PAW double counting = 34896.19836201 -34226.65461106
entropy T*S EENTRO = 0.00314750
eigenvalues EBANDS = -2569.77183223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72484442 eV
energy without entropy = -445.72799192 energy(sigma->0) = -445.72589359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.5800181E-04 (-0.9692496E-06)
number of electron 326.0000060 magnetization
augmentation part 9.1858427 magnetization
Broyden mixing:
rms(total) = 0.37107E-03 rms(broyden)= 0.37068E-03
rms(prec ) = 0.42264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6789
7.1610 3.1006 2.3881 2.3881 1.7948 0.9714 0.9714 0.9921 0.9921 1.0593
1.0593 1.1205 1.1205 0.8705 0.8705 0.8402 0.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37878.91243761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13508280
PAW double counting = 34894.90457085 -34225.36039729
entropy T*S EENTRO = 0.00314747
eigenvalues EBANDS = -2569.85425675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72490243 eV
energy without entropy = -445.72804990 energy(sigma->0) = -445.72595158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2823237E-04 (-0.3391060E-06)
number of electron 326.0000060 magnetization
augmentation part 9.1857532 magnetization
Broyden mixing:
rms(total) = 0.39371E-03 rms(broyden)= 0.39362E-03
rms(prec ) = 0.42778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6856
7.4095 3.2165 2.6068 2.3074 1.8594 1.0119 1.0119 1.2627 1.2627 1.0317
1.0317 1.0125 1.0125 0.9695 0.9695 0.8196 0.7723 0.7723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37878.85229545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13500396
PAW double counting = 34894.48116584 -34224.93717385
entropy T*S EENTRO = 0.00314745
eigenvalues EBANDS = -2569.91416672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72493066 eV
energy without entropy = -445.72807811 energy(sigma->0) = -445.72597981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1706776E-04 (-0.2833275E-06)
number of electron 326.0000060 magnetization
augmentation part 9.1857088 magnetization
Broyden mixing:
rms(total) = 0.21580E-03 rms(broyden)= 0.21568E-03
rms(prec ) = 0.23892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
7.6657 3.4902 2.8042 2.3714 2.0891 1.0669 1.0669 1.0854 1.0854 0.8665
0.8665 1.0879 1.0879 0.9400 0.9400 1.0544 1.0202 0.8860 0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37878.80282099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13492660
PAW double counting = 34894.01702651 -34224.47348550
entropy T*S EENTRO = 0.00314744
eigenvalues EBANDS = -2569.96312989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72494773 eV
energy without entropy = -445.72809517 energy(sigma->0) = -445.72599687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1063026E-04 (-0.2071331E-06)
number of electron 326.0000060 magnetization
augmentation part 9.1857349 magnetization
Broyden mixing:
rms(total) = 0.13670E-03 rms(broyden)= 0.13653E-03
rms(prec ) = 0.15214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
7.7389 3.8350 2.8140 2.3283 2.3283 1.1489 1.1489 1.0748 1.0748 1.1672
1.1672 1.0303 1.0303 0.9318 0.9318 0.9359 0.9111 0.8328 0.8328 0.7471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37878.76038135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13427140
PAW double counting = 34893.45842040 -34223.91478612
entropy T*S EENTRO = 0.00314744
eigenvalues EBANDS = -2570.00501823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72495836 eV
energy without entropy = -445.72810579 energy(sigma->0) = -445.72600750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.5595837E-05 (-0.6916862E-07)
number of electron 326.0000060 magnetization
augmentation part 9.1857349 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.47751390
-Hartree energ DENC = -37878.73603592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13406961
PAW double counting = 34893.45111577 -34223.90735284
entropy T*S EENTRO = 0.00314743
eigenvalues EBANDS = -2570.02929612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72496395 eV
energy without entropy = -445.72811139 energy(sigma->0) = -445.72601310
--------------------------------------------------------------------------------------------------------
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 -89.2840 2 -89.3236 3 -89.2784 4 -89.3120 5 -89.6011
6 -89.5634 7 -89.2057 8 -89.6378 9 -89.1981 10 -89.6319
11 -91.3477 12 -89.2446 13 -89.2916 14 -89.2593 15 -89.3323
16 -89.6030 17 -89.5718 18 -89.3235 19 -89.6362 20 -89.3276
21 -89.6420 22 -89.2752 23 -89.3509 24 -89.2799 25 -89.3048
26 -89.7806 27 -89.5534 28 -89.1696 29 -89.6384 30 -89.1881
31 -89.6317 32 -89.2565 33 -89.2973 34 -89.2608 35 -89.3440
36 -89.5316 37 -89.8404 38 -89.3559 39 -89.6256 40 -89.3830
41 -89.6426 42 -91.3260 43 -76.9046 44 -76.5014 45 -76.4526
46 -76.4559 47 -76.4570 48 -76.3110 49 -76.4530 50 -76.4545
51 -76.4167 52 -76.4305 53 -76.4472 54 -76.4553 55 -76.4979
56 -76.9355 57 -76.4616 58 -76.4514 59 -39.7193 60 -39.7588
61 -39.7874 62 -39.6762 63 -40.3173 64 -39.7897 65 -39.7580
66 -40.4283 67 -39.5801 68 -39.7673 69 -39.7871 70 -39.6693
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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
19.126 26.689 0.002 0.001 0.000 0.003 0.001 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 29353.31407-34715.63958 28522.73739 57.99326 -17.73690 -77.26506
Hartree 33754.19529-28457.36870 32581.82823 -0.31141 26.18654 -2.76528
E(xc) -1328.81417 -1330.06047 -1327.80866 0.26484 -0.10813 -0.27369
Local -67363.27016 58911.60372-65341.58049 -50.19867 -19.61868 58.90487
n-local 903.57874 906.88814 904.77286 1.50270 -2.73267 -0.48266
augment -25.39584 -20.46649 -22.08579 -1.09670 1.02291 2.95237
Kinetic 4561.18461 4542.35181 4518.20119 -8.31023 12.19606 18.16594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6508038 -18.1349191 -19.3786170 -0.1562137 -0.7908671 -0.7635050
in kB -0.4957545 -13.8144051 -14.7618009 -0.1189969 -0.6024487 -0.5816054
external PRESSURE = -9.6906535 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
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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)
-----------------------------------------------------------------------------------
6.50484 7.78995 0.68729 -0.006365 0.022220 0.045963
6.50851 9.75602 4.81592 -0.004772 -0.031612 -0.044023
0.75705 7.78518 2.08950 -0.002568 0.003671 -0.039777
0.75519 9.71680 3.44704 -0.025829 -0.008925 0.022635
6.55140 13.67116 4.73220 -0.033389 0.027926 -0.006066
0.77373 13.59318 3.33057 0.052638 -0.002450 0.022173
6.51561 11.63838 0.67950 0.002661 -0.056445 0.041410
6.47663 5.81619 4.78997 0.006185 -0.000608 0.001496
0.75033 11.61353 2.07119 0.024654 -0.042418 -0.075692
0.72855 5.79816 3.40541 -0.003887 0.005157 -0.004208
2.54795 16.59745 5.58908 -0.222848 0.273363 0.129136
6.50833 7.79836 6.12401 0.000012 -0.006374 0.040483
6.51109 9.72822 10.16840 -0.010274 -0.038377 -0.057276
0.76242 7.82210 7.51695 -0.018678 -0.055647 -0.071468
0.76268 9.79912 8.80481 -0.002968 -0.076030 0.107454
6.53242 13.64224 10.25707 -0.036671 -0.058120 0.161828
0.81353 13.70164 8.96355 0.091764 0.172670 -0.223817
6.51622 11.73734 6.11273 -0.012921 0.025920 0.074254
6.47628 5.79755 10.21334 0.006691 0.017484 -0.000154
0.75853 11.78628 7.51438 -0.023077 0.020317 -0.021551
0.73092 5.82339 8.83217 0.003067 -0.001769 0.008477
2.67251 7.78607 0.68727 0.014399 0.006470 0.051350
2.67328 9.75627 4.80740 0.014054 -0.045275 -0.115813
4.58859 7.79207 2.09213 0.005687 0.003336 -0.040922
4.59584 9.72679 3.45046 0.034714 -0.047708 0.027496
2.70378 13.59172 4.66576 -0.019501 0.021305 -0.021185
4.65530 13.61252 3.34460 -0.092705 0.048237 0.028876
2.69142 11.59658 0.74026 0.002569 0.015819 0.007375
2.64401 5.81661 4.78873 0.000732 -0.020927 -0.011867
4.62357 11.62154 2.07538 -0.031401 0.014204 0.017242
4.55999 5.80191 3.40694 0.008823 0.018097 -0.016057
2.67224 7.80069 6.11549 0.004837 -0.036388 0.066443
2.67510 9.72269 10.17361 0.014368 -0.000794 -0.033337
4.58721 7.80951 7.50962 0.013057 -0.010300 -0.049657
4.59188 9.78011 8.80974 0.005211 -0.050392 0.083751
2.71396 13.58078 10.32536 -0.089112 0.005099 0.023608
4.59399 13.65425 8.93038 0.009689 -0.017056 0.050988
2.66869 11.71222 6.12417 0.023165 0.187705 0.050167
2.64494 5.79610 10.21492 0.009342 0.000560 0.005802
4.59403 11.75605 7.49871 0.025692 -0.044226 -0.103566
4.55955 5.81712 8.83125 0.007400 -0.004907 0.011941
4.64448 16.67871 7.97988 0.270925 0.026087 -0.108258
2.64103 15.00021 5.58714 0.129765 -0.060871 -0.075335
0.84590 14.94361 2.31314 -0.035839 -0.019189 -0.064069
2.56327 4.51307 5.86044 0.014167 -0.005411 0.040730
0.64541 4.48559 2.34367 0.017814 0.005593 -0.028173
2.78961 14.92279 0.51074 -0.024154 0.020501 0.086733
1.02246 15.17964 8.19500 -0.093996 -0.169000 0.098234
2.56234 4.48675 0.44256 0.015427 -0.005651 0.027608
0.64856 4.53055 7.74692 0.016177 0.011525 -0.033857
6.51817 15.02237 5.72648 0.123920 0.085713 -0.088127
4.69573 14.95780 2.32117 -0.015861 -0.054474 -0.049970
6.39407 4.51388 5.86336 0.017198 -0.005657 0.034207
4.47878 4.49058 2.34357 0.019174 0.007237 -0.026469
6.59070 14.96136 0.47460 -0.044622 0.030480 0.051858
4.52866 15.07183 8.03224 -0.070059 0.336740 0.122396
6.39348 4.48752 0.44084 0.022759 0.014825 0.021874
4.47907 4.52257 7.74859 0.016021 0.003101 -0.034801
0.09080 15.02506 1.64522 0.018718 0.026782 0.055832
7.15271 4.43574 6.51936 -0.015385 0.007958 -0.020449
1.40226 4.40019 1.68792 -0.016524 0.013700 0.024029
2.01571 15.03784 1.15196 0.076650 -0.044015 -0.063559
0.23069 15.69321 7.94592 0.019077 -0.001869 -0.015796
7.15059 4.40263 1.09664 -0.020693 0.012064 -0.025511
1.40814 4.44470 7.09259 -0.017585 0.013598 0.025564
7.17670 15.73201 5.57707 -0.148260 -0.092324 0.025579
3.92993 15.02805 1.65771 0.052844 -0.002890 0.086068
3.32206 4.43042 6.51532 -0.016487 0.013145 -0.019214
5.23573 4.40681 1.68760 -0.021665 0.009801 0.024700
5.83233 15.04225 1.14205 0.048233 -0.014679 -0.055085
3.31914 4.40350 1.09872 -0.018305 0.011918 -0.024608
5.23846 4.44009 7.09357 -0.015745 0.010151 0.023988
3.16697 19.18059 7.25783 0.036271 -0.492875 -0.110512
3.74371 17.37172 6.63113 -0.444773 -0.339589 0.313089
6.16669 17.14145 7.76532 -0.190073 -0.233398 0.297049
2.67244 17.24026 4.14926 0.186390 0.024150 -0.184079
4.11347 17.37946 9.30384 0.011916 -0.184680 0.057164
1.06875 17.00413 6.08100 0.157536 0.014580 0.013183
3.13288 20.10291 7.43592 -0.063012 0.447199 0.101726
4.73616 17.99084 5.80123 0.257615 0.346911 -0.647651
-----------------------------------------------------------------------------------
total drift: 0.051219 -0.014690 0.026172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7249639527 eV
energy without entropy= -445.7281113867 energy(sigma->0) = -445.72601310
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.705
2 0.722 0.931 0.062 1.715
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.925 0.155 1.785
6 0.708 0.934 0.150 1.791
7 0.724 0.944 0.060 1.728
8 0.706 0.916 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.629 0.957 0.488 2.074
12 0.724 0.929 0.057 1.710
13 0.722 0.934 0.062 1.719
14 0.724 0.926 0.057 1.708
15 0.722 0.928 0.061 1.712
16 0.708 0.931 0.150 1.789
17 0.706 0.924 0.154 1.784
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.148 1.770
20 0.724 0.924 0.056 1.704
21 0.706 0.915 0.147 1.768
22 0.723 0.926 0.057 1.707
23 0.722 0.932 0.062 1.716
24 0.723 0.925 0.057 1.705
25 0.722 0.933 0.062 1.718
26 0.708 0.911 0.150 1.770
27 0.708 0.928 0.149 1.785
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.946 0.060 1.730
31 0.706 0.917 0.148 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.928 0.061 1.711
36 0.708 0.936 0.151 1.795
37 0.706 0.914 0.153 1.773
38 0.722 0.930 0.058 1.710
39 0.706 0.918 0.148 1.772
40 0.722 0.927 0.057 1.706
41 0.706 0.915 0.148 1.769
42 0.627 0.949 0.481 2.056
43 1.237 2.972 0.006 4.216
44 1.247 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 2.934 0.009 4.189
48 1.248 2.931 0.010 4.189
49 1.247 2.931 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.246 2.933 0.010 4.189
52 1.248 2.929 0.009 4.186
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.247 2.931 0.009 4.187
56 1.237 2.968 0.005 4.210
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 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.145 0.007 0.001 0.153
74 0.986 2.070 0.021 3.078
75 1.474 3.749 0.005 5.228
76 1.475 3.751 0.006 5.232
77 1.476 3.746 0.006 5.228
78 1.473 3.752 0.005 5.230
79 1.472 3.751 0.008 5.231
80 1.493 3.645 0.011 5.148
--------------------------------------------------
tot 61.79 110.52 4.99 177.31
total amount of memory used by VASP MPI-rank0 810196. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9181. 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): 724.823
User time (sec): 723.060
System time (sec): 1.764
Elapsed time (sec): 724.927
Maximum memory used (kb): 1582376.
Average memory used (kb): N/A
Minor page faults: 162345
Major page faults: 0
Voluntary context switches: 7902