./iterations/neb0_image06_iter38_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 16:45:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.103 0.538 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.849 0.459 0.066- 13 2.34 30 2.35 9 2.35 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.320 0.656 0.521- 76 1.59 43 1.59 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.850 0.537 0.948- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.101 0.542 0.825- 48 1.69 36 2.34 16 2.34 20 2.40
18 0.851 0.464 0.562- 20 2.37 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 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.40 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 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.39
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36
26 0.355 0.539 0.431- 43 1.69 27 2.34 6 2.35 38 2.38
27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.459 0.068- 33 2.35 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.195- 25 2.35 7 2.35 28 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.35 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 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.39
38 0.350 0.464 0.563- 40 2.37 20 2.37 26 2.38 23 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.741- 77 1.59 75 1.59 56 1.59 74 1.82
43 0.357 0.594 0.518- 11 1.59 26 1.69
44 0.112 0.590 0.211- 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 0.046- 62 1.01 36 1.69
48 0.138 0.603 0.771- 63 0.98 17 1.69
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.744- 42 1.59 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.105- 47 1.01
63 0.057 0.622 0.717- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.944 0.621 0.523- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.434 0.752 0.654- 79 0.95
74 0.472 0.688 0.619- 80 1.44 11 1.77 42 1.82
75 0.797 0.679 0.719- 42 1.59
76 0.312 0.678 0.384- 11 1.59
77 0.544 0.682 0.871- 42 1.59
78 0.127 0.669 0.572- 11 1.61
79 0.432 0.790 0.665- 73 0.95
80 0.585 0.703 0.519- 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)
0.848993060 0.307580760 0.063216180
0.849586750 0.385186570 0.443970490
0.098927430 0.307333070 0.192275130
0.098913900 0.383480720 0.318071710
0.856613180 0.540967610 0.436424260
0.103352940 0.537602940 0.307512690
0.848664980 0.458860460 0.066355170
0.845326820 0.229694150 0.441920850
0.099635470 0.458600890 0.191597960
0.095153960 0.228941350 0.314080690
0.319636060 0.656212050 0.521238930
0.849378270 0.307934760 0.565270000
0.849331440 0.384206220 0.938630150
0.099185040 0.308793320 0.693680360
0.099963540 0.387163430 0.813548970
0.850178810 0.537347070 0.948283760
0.101087640 0.541631070 0.825443940
0.850881640 0.464022780 0.562480620
0.845347840 0.228936140 0.942382200
0.099737780 0.466154240 0.691617780
0.095495550 0.229947190 0.815181470
0.349082660 0.307577310 0.063323570
0.349370420 0.385220510 0.443291840
0.599077490 0.307679560 0.192290400
0.600014430 0.383652730 0.318675340
0.354519090 0.539117790 0.431123930
0.606887640 0.539329010 0.310252200
0.351903350 0.458769170 0.068236410
0.345189960 0.229475050 0.441728570
0.601389430 0.459658620 0.195083590
0.595329260 0.229288580 0.314135910
0.348788770 0.307817750 0.565047050
0.350249440 0.384378120 0.939318880
0.599014920 0.308305260 0.693066570
0.599640340 0.386332390 0.812906240
0.348676340 0.536611550 0.950919640
0.597521000 0.539273210 0.825021700
0.350190530 0.464136950 0.563413270
0.345450300 0.228919720 0.942541390
0.600902870 0.464604250 0.690931560
0.595319410 0.229635340 0.815011030
0.603941580 0.658636310 0.741114000
0.357213760 0.594352390 0.517885840
0.111746270 0.590008960 0.211038690
0.334410900 0.177970300 0.540698730
0.084075070 0.177115110 0.216028220
0.364307140 0.589185700 0.046414610
0.137905700 0.603049820 0.770738030
0.334220760 0.177254040 0.041008310
0.084420210 0.179159790 0.714262630
0.858056100 0.592922520 0.532999930
0.613878080 0.591247650 0.212584170
0.834176760 0.178258600 0.541051750
0.584457960 0.177509020 0.215955300
0.861815020 0.590012440 0.043983850
0.594136420 0.595799300 0.743634340
0.834355670 0.177284670 0.040867910
0.584285530 0.178667990 0.714581760
0.012368080 0.593407210 0.150107050
0.933396960 0.175172030 0.601333020
0.183090100 0.173765030 0.155808110
0.263483320 0.593579960 0.105458500
0.056611910 0.622363400 0.716810510
0.933311760 0.173894700 0.101137110
0.183921540 0.175661870 0.654327930
0.944016160 0.621082560 0.522787660
0.513822720 0.593931440 0.151713130
0.433523730 0.174742860 0.600993240
0.683419370 0.174098080 0.155710060
0.762628900 0.593941370 0.104718640
0.433243730 0.173963090 0.101241010
0.683640520 0.175401870 0.654440480
0.434291840 0.752296860 0.654474190
0.472325240 0.687578080 0.619080030
0.797353780 0.679323160 0.718674860
0.311888660 0.677934170 0.383935180
0.544452460 0.681572270 0.870919270
0.127320370 0.668991920 0.572284660
0.431729650 0.789656330 0.665026050
0.584889190 0.703261760 0.518920150
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)
0.84899306 0.30758076 0.06321618
0.84958675 0.38518657 0.44397049
0.09892743 0.30733307 0.19227513
0.09891390 0.38348072 0.31807171
0.85661318 0.54096761 0.43642426
0.10335294 0.53760294 0.30751269
0.84866498 0.45886046 0.06635517
0.84532682 0.22969415 0.44192085
0.09963547 0.45860089 0.19159796
0.09515396 0.22894135 0.31408069
0.31963606 0.65621205 0.52123893
0.84937827 0.30793476 0.56527000
0.84933144 0.38420622 0.93863015
0.09918504 0.30879332 0.69368036
0.09996354 0.38716343 0.81354897
0.85017881 0.53734707 0.94828376
0.10108764 0.54163107 0.82544394
0.85088164 0.46402278 0.56248062
0.84534784 0.22893614 0.94238220
0.09973778 0.46615424 0.69161778
0.09549555 0.22994719 0.81518147
0.34908266 0.30757731 0.06332357
0.34937042 0.38522051 0.44329184
0.59907749 0.30767956 0.19229040
0.60001443 0.38365273 0.31867534
0.35451909 0.53911779 0.43112393
0.60688764 0.53932901 0.31025220
0.35190335 0.45876917 0.06823641
0.34518996 0.22947505 0.44172857
0.60138943 0.45965862 0.19508359
0.59532926 0.22928858 0.31413591
0.34878877 0.30781775 0.56504705
0.35024944 0.38437812 0.93931888
0.59901492 0.30830526 0.69306657
0.59964034 0.38633239 0.81290624
0.34867634 0.53661155 0.95091964
0.59752100 0.53927321 0.82502170
0.35019053 0.46413695 0.56341327
0.34545030 0.22891972 0.94254139
0.60090287 0.46460425 0.69093156
0.59531941 0.22963534 0.81501103
0.60394158 0.65863631 0.74111400
0.35721376 0.59435239 0.51788584
0.11174627 0.59000896 0.21103869
0.33441090 0.17797030 0.54069873
0.08407507 0.17711511 0.21602822
0.36430714 0.58918570 0.04641461
0.13790570 0.60304982 0.77073803
0.33422076 0.17725404 0.04100831
0.08442021 0.17915979 0.71426263
0.85805610 0.59292252 0.53299993
0.61387808 0.59124765 0.21258417
0.83417676 0.17825860 0.54105175
0.58445796 0.17750902 0.21595530
0.86181502 0.59001244 0.04398385
0.59413642 0.59579930 0.74363434
0.83435567 0.17728467 0.04086791
0.58428553 0.17866799 0.71458176
0.01236808 0.59340721 0.15010705
0.93339696 0.17517203 0.60133302
0.18309010 0.17376503 0.15580811
0.26348332 0.59357996 0.10545850
0.05661191 0.62236340 0.71681051
0.93331176 0.17389470 0.10113711
0.18392154 0.17566187 0.65432793
0.94401616 0.62108256 0.52278766
0.51382272 0.59393144 0.15171313
0.43352373 0.17474286 0.60099324
0.68341937 0.17409808 0.15571006
0.76262890 0.59394137 0.10471864
0.43324373 0.17396309 0.10124101
0.68364052 0.17540187 0.65444048
0.43429184 0.75229686 0.65447419
0.47232524 0.68757808 0.61908003
0.79735378 0.67932316 0.71867486
0.31188866 0.67793417 0.38393518
0.54445246 0.68157227 0.87091927
0.12732037 0.66899192 0.57228466
0.43172965 0.78965633 0.66502605
0.58488919 0.70326176 0.51892015
position of ions in cartesian coordinates (Angst):
6.50591872 7.78985184 0.68509018
6.51046822 9.75531211 4.81142363
0.75809079 7.78357880 2.08373558
0.75798711 9.71210941 3.44702582
6.56431246 13.70065388 4.72964318
0.79200391 13.61543958 3.33259497
6.50340461 11.62119178 0.71910823
6.47782395 5.81727998 4.78921115
0.76351657 11.61461786 2.07639691
0.72917431 5.79821442 3.40377410
2.44940309 16.61935762 5.64880181
6.50887062 7.79881732 6.12597796
6.50851176 9.73048357 10.17217898
0.76006488 7.82056138 7.51759442
0.76603060 9.80537846 8.81664171
6.51500524 13.60895936 10.27679766
0.77464469 13.71745681 8.94555059
6.52039110 11.75193373 6.09574872
6.47798503 5.79808247 10.21284092
0.76430058 11.80591551 7.49524170
0.73179195 5.82368852 8.83433354
2.67505533 7.78976447 0.68625399
2.67726047 9.75617168 4.80406893
4.59079071 7.79235407 2.08390106
4.59797058 9.71646577 3.45356752
2.71671524 13.65380497 4.67220212
4.65064067 13.65915437 3.36228376
2.69667056 11.61887975 0.73949572
2.64522518 5.81173101 4.78712736
4.60850734 11.64140614 2.11417159
4.56206765 5.80700843 3.40437253
2.67280322 7.79585390 6.12356179
2.68399648 9.73483714 10.17964293
4.59031123 7.80820068 7.51094262
4.59510389 9.78433138 8.80967628
2.67194166 13.59033144 10.30536338
4.57886318 13.65774117 8.94097467
2.68354505 11.75482522 6.10585609
2.64722019 5.79766661 10.21456610
4.60477878 11.76666016 7.48780496
4.56199217 5.81579055 8.83248643
4.62806472 16.68075491 8.03164511
2.73736476 15.05268750 5.61246350
0.85632284 14.94268492 2.28708115
2.56262417 4.50731141 5.85969272
0.64427567 4.48565270 2.34115399
2.79172204 14.92183488 0.50300720
1.05678517 15.27296035 8.35268842
2.56116711 4.48917127 0.44441772
0.64692051 4.53743667 7.74064983
6.57536970 15.01647433 5.77625882
4.70420911 14.97405623 2.30382992
6.39237993 4.51461296 5.86351849
4.47875979 4.49562894 2.34036373
6.60417468 14.94277306 0.47666442
4.55292680 15.08933223 8.05895869
6.39375093 4.48994701 0.44289617
4.47743844 4.52498125 7.74410832
0.09477783 15.02874968 1.62674913
7.15271424 4.43644187 6.51680228
1.40303775 4.40080790 1.68853300
2.01909903 15.03312478 1.14288118
0.43382273 15.76209994 7.76826187
7.15206135 4.40409195 1.09604916
1.40940915 4.44884765 7.09112190
7.23409024 15.72966113 5.66558580
3.93747489 15.04202644 1.64415464
3.32213570 4.42557262 6.51312000
5.23711097 4.40924279 1.68747040
5.84410152 15.04227792 1.13486313
3.31999003 4.40582401 1.09717515
5.23880567 4.44226284 7.09234164
3.32802180 19.05282074 7.09270696
3.61947555 17.41373997 6.70913125
6.11020175 17.20467421 7.78846631
2.39003399 17.16949638 4.16080537
4.17219365 17.26163562 9.43837857
0.97566873 16.94302316 6.20199765
3.30838748 19.99899414 7.20706021
4.48206435 17.81094799 5.62367258
--------------------------------------------------------------------------------------------------------
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 810241. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9226. 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 2372
Maximum index for augmentation-charges 4213 (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 : 1704
total energy-change (2. order) : 0.2095668E+04 (-0.1161191E+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 = 23440.89193753
-Hartree energ DENC = -37616.49470995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50377303
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02192495
eigenvalues EBANDS = -539.29827301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.66815553 eV
energy without entropy = 2095.69008048 energy(sigma->0) = 2095.67546385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237924E+04 (-0.2151814E+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 = 23440.89193753
-Hartree energ DENC = -37616.49470995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50377303
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00478533
eigenvalues EBANDS = -2777.24849054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.25535171 eV
energy without entropy = -142.26013705 energy(sigma->0) = -142.25694682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3202870E+03 (-0.3171605E+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 = 23440.89193753
-Hartree energ DENC = -37616.49470995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50377303
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00325941
eigenvalues EBANDS = -3097.53391528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.54230238 eV
energy without entropy = -462.54556179 energy(sigma->0) = -462.54338885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1215456E+02 (-0.1209384E+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 = 23440.89193753
-Hartree energ DENC = -37616.49470995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50377303
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345805
eigenvalues EBANDS = -3109.68867502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.69686348 eV
energy without entropy = -474.70032153 energy(sigma->0) = -474.69801617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4658724E+00 (-0.4653736E+00)
number of electron 326.0000024 magnetization
augmentation part 11.8360021 magnetization
Broyden mixing:
rms(total) = 0.42109E+01 rms(broyden)= 0.42067E+01
rms(prec ) = 0.43653E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -37616.49470995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50377303
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00346048
eigenvalues EBANDS = -3110.15454984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.16273587 eV
energy without entropy = -475.16619635 energy(sigma->0) = -475.16388936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2934303E+02 (-0.1258183E+02)
number of electron 326.0000020 magnetization
augmentation part 9.4959736 magnetization
Broyden mixing:
rms(total) = 0.24807E+01 rms(broyden)= 0.24798E+01
rms(prec ) = 0.25074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
1.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38008.76658834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36937461
PAW double counting = 19887.21723981 -19217.77499708
entropy T*S EENTRO = 0.00387110
eigenvalues EBANDS = -2707.64241451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81970267 eV
energy without entropy = -445.82357377 energy(sigma->0) = -445.82099304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1709869E+00 (-0.1607022E+01)
number of electron 326.0000020 magnetization
augmentation part 8.9322468 magnetization
Broyden mixing:
rms(total) = 0.10487E+01 rms(broyden)= 0.10485E+01
rms(prec ) = 0.10738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
1.1949 1.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38077.07011245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23003338
PAW double counting = 28231.80390671 -27562.41078569
entropy T*S EENTRO = 0.00330184
eigenvalues EBANDS = -2645.32084510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99068957 eV
energy without entropy = -445.99399142 energy(sigma->0) = -445.99179019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5047282E+00 (-0.1854204E+00)
number of electron 326.0000021 magnetization
augmentation part 9.1608673 magnetization
Broyden mixing:
rms(total) = 0.45099E+00 rms(broyden)= 0.45094E+00
rms(prec ) = 0.46453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
1.0377 1.0377 2.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38091.11643498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09533656
PAW double counting = 31514.45486570 -30844.81080284
entropy T*S EENTRO = 0.00317139
eigenvalues EBANDS = -2632.88590897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48596141 eV
energy without entropy = -445.48913280 energy(sigma->0) = -445.48701854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5373615E-01 (-0.5286870E-01)
number of electron 326.0000021 magnetization
augmentation part 9.2162846 magnetization
Broyden mixing:
rms(total) = 0.85114E-01 rms(broyden)= 0.85085E-01
rms(prec ) = 0.90409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
2.5003 1.0904 1.0904 1.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38138.79364408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29095534
PAW double counting = 34604.28243779 -33934.86630873
entropy T*S EENTRO = 0.00319622
eigenvalues EBANDS = -2589.12267353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43222526 eV
energy without entropy = -445.43542148 energy(sigma->0) = -445.43329067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8530223E-02 (-0.1303456E-01)
number of electron 326.0000021 magnetization
augmentation part 9.1737887 magnetization
Broyden mixing:
rms(total) = 0.51213E-01 rms(broyden)= 0.51172E-01
rms(prec ) = 0.54806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
2.4027 1.6844 0.9938 1.0719 1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38149.52889326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02237889
PAW double counting = 34974.27454377 -34304.81500986
entropy T*S EENTRO = 0.00318856
eigenvalues EBANDS = -2579.17077532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44075549 eV
energy without entropy = -445.44394405 energy(sigma->0) = -445.44181834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4276816E-02 (-0.2224216E-02)
number of electron 326.0000021 magnetization
augmentation part 9.1872414 magnetization
Broyden mixing:
rms(total) = 0.19750E-01 rms(broyden)= 0.19734E-01
rms(prec ) = 0.23332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
2.5290 1.8960 1.0248 1.0248 1.0432 1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38148.70515628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89748366
PAW double counting = 34825.72066550 -34156.14515972
entropy T*S EENTRO = 0.00317547
eigenvalues EBANDS = -2579.98985268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44503230 eV
energy without entropy = -445.44820777 energy(sigma->0) = -445.44609079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2384266E-02 (-0.5570694E-03)
number of electron 326.0000020 magnetization
augmentation part 9.1897029 magnetization
Broyden mixing:
rms(total) = 0.11743E-01 rms(broyden)= 0.11740E-01
rms(prec ) = 0.14946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.8321 2.4365 0.9405 1.1153 1.1153 1.0530 1.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38151.45768081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06182281
PAW double counting = 34828.01491657 -34158.44108006
entropy T*S EENTRO = 0.00317452
eigenvalues EBANDS = -2577.40238135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44741657 eV
energy without entropy = -445.45059109 energy(sigma->0) = -445.44847474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2729046E-02 (-0.3932752E-03)
number of electron 326.0000021 magnetization
augmentation part 9.1835410 magnetization
Broyden mixing:
rms(total) = 0.74359E-02 rms(broyden)= 0.74281E-02
rms(prec ) = 0.95559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
2.6898 2.3409 1.0130 1.0130 1.0663 1.0663 1.0009 1.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38153.69745214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17121833
PAW double counting = 34808.82391883 -34139.24095203
entropy T*S EENTRO = 0.00317064
eigenvalues EBANDS = -2575.28386098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45014561 eV
energy without entropy = -445.45331625 energy(sigma->0) = -445.45120249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6867082E-03 (-0.7397422E-04)
number of electron 326.0000020 magnetization
augmentation part 9.1868319 magnetization
Broyden mixing:
rms(total) = 0.52778E-02 rms(broyden)= 0.52752E-02
rms(prec ) = 0.75892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
2.7822 2.2133 1.5191 0.9978 0.9978 1.1060 1.1060 0.9794 0.7239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38153.46520787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15630947
PAW double counting = 34801.09854461 -34131.51651274
entropy T*S EENTRO = 0.00317082
eigenvalues EBANDS = -2575.50094835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45083232 eV
energy without entropy = -445.45400314 energy(sigma->0) = -445.45188926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1665498E-02 (-0.5042828E-04)
number of electron 326.0000020 magnetization
augmentation part 9.1868492 magnetization
Broyden mixing:
rms(total) = 0.31815E-02 rms(broyden)= 0.31786E-02
rms(prec ) = 0.51893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
3.3442 2.4117 2.2113 0.9816 0.9816 1.0626 1.0626 1.1419 0.8483 0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38153.99100635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18408207
PAW double counting = 34796.38597572 -34126.81412662
entropy T*S EENTRO = 0.00317089
eigenvalues EBANDS = -2574.99440527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45249782 eV
energy without entropy = -445.45566871 energy(sigma->0) = -445.45355478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2642025E-02 (-0.4483128E-04)
number of electron 326.0000020 magnetization
augmentation part 9.1873450 magnetization
Broyden mixing:
rms(total) = 0.32125E-02 rms(broyden)= 0.32111E-02
rms(prec ) = 0.39134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
3.8090 2.5806 2.3362 0.9626 0.9626 1.0483 1.0483 1.1041 1.1041 0.8834
0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38154.31804614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19335686
PAW double counting = 34783.53933872 -34113.96767276
entropy T*S EENTRO = 0.00316966
eigenvalues EBANDS = -2574.67909792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45513984 eV
energy without entropy = -445.45830950 energy(sigma->0) = -445.45619640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1066566E-02 (-0.2904465E-04)
number of electron 326.0000020 magnetization
augmentation part 9.1887883 magnetization
Broyden mixing:
rms(total) = 0.22017E-02 rms(broyden)= 0.21999E-02
rms(prec ) = 0.26130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
3.9908 2.5423 2.4554 1.0846 1.0846 1.0763 1.0763 1.0410 1.0410 0.9934
0.7916 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38154.22711989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19072918
PAW double counting = 34786.00253405 -34116.42955782
entropy T*S EENTRO = 0.00316963
eigenvalues EBANDS = -2574.76977330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45620641 eV
energy without entropy = -445.45937604 energy(sigma->0) = -445.45726295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5195807E-03 (-0.1694747E-04)
number of electron 326.0000020 magnetization
augmentation part 9.1885435 magnetization
Broyden mixing:
rms(total) = 0.20070E-02 rms(broyden)= 0.20049E-02
rms(prec ) = 0.22587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
4.8762 2.7104 2.3065 1.6447 1.0111 1.0111 1.0055 1.0055 1.1040 1.1040
1.0820 0.8411 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38154.13214254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19284625
PAW double counting = 34795.03202712 -34125.45961814
entropy T*S EENTRO = 0.00316966
eigenvalues EBANDS = -2574.86682007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45672599 eV
energy without entropy = -445.45989565 energy(sigma->0) = -445.45778254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3417185E-03 (-0.4436347E-05)
number of electron 326.0000020 magnetization
augmentation part 9.1882061 magnetization
Broyden mixing:
rms(total) = 0.16851E-02 rms(broyden)= 0.16848E-02
rms(prec ) = 0.18352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
6.3515 3.0477 2.4282 2.2742 1.0496 1.0496 0.9370 0.9370 0.9930 0.9930
1.0034 1.0034 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38153.99733643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19076326
PAW double counting = 34798.79491154 -34129.22224852
entropy T*S EENTRO = 0.00316975
eigenvalues EBANDS = -2575.00013906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45706771 eV
energy without entropy = -445.46023746 energy(sigma->0) = -445.45812429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1559854E-03 (-0.3864513E-05)
number of electron 326.0000020 magnetization
augmentation part 9.1881588 magnetization
Broyden mixing:
rms(total) = 0.82529E-03 rms(broyden)= 0.82483E-03
rms(prec ) = 0.90800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6733
6.5587 3.0733 2.4338 2.2842 1.0813 1.0813 0.9508 0.9508 1.0139 1.0139
1.0670 1.0670 0.8969 0.8969 0.7299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38153.83646346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18833688
PAW double counting = 34800.82903780 -34131.25608526
entropy T*S EENTRO = 0.00316993
eigenvalues EBANDS = -2575.15903133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45722370 eV
energy without entropy = -445.46039363 energy(sigma->0) = -445.45828034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4352819E-04 (-0.1475876E-05)
number of electron 326.0000020 magnetization
augmentation part 9.1879667 magnetization
Broyden mixing:
rms(total) = 0.41557E-03 rms(broyden)= 0.41504E-03
rms(prec ) = 0.49015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
6.7174 3.0984 2.3634 2.3634 1.1161 1.1161 1.1929 1.1929 1.0376 1.0376
0.9419 0.9419 0.9033 0.9033 0.7966 0.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38153.76304602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18776225
PAW double counting = 34799.44256600 -34129.86960318
entropy T*S EENTRO = 0.00316995
eigenvalues EBANDS = -2575.23192796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45726722 eV
energy without entropy = -445.46043717 energy(sigma->0) = -445.45832387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3509200E-04 (-0.4595633E-06)
number of electron 326.0000020 magnetization
augmentation part 9.1880530 magnetization
Broyden mixing:
rms(total) = 0.30916E-03 rms(broyden)= 0.30902E-03
rms(prec ) = 0.37194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
7.2914 3.1952 2.4688 2.4163 1.9504 1.0871 1.0871 0.9600 0.9600 1.0495
1.0495 1.0453 1.0453 0.9244 0.9244 0.8482 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38153.68105167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18647439
PAW double counting = 34797.83723641 -34128.26378332
entropy T*S EENTRO = 0.00316992
eigenvalues EBANDS = -2575.31315978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45730232 eV
energy without entropy = -445.46047224 energy(sigma->0) = -445.45835896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3832960E-04 (-0.2820797E-06)
number of electron 326.0000020 magnetization
augmentation part 9.1880545 magnetization
Broyden mixing:
rms(total) = 0.28276E-03 rms(broyden)= 0.28269E-03
rms(prec ) = 0.31501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7458
7.4785 3.6359 2.6822 2.3222 2.3222 1.1113 1.1113 1.1773 1.1773 0.9545
0.9545 1.0091 1.0091 0.9829 0.9375 0.9375 0.8104 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38153.58980152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18665092
PAW double counting = 34796.76578595 -34127.19259944
entropy T*S EENTRO = 0.00316990
eigenvalues EBANDS = -2575.40435820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45734065 eV
energy without entropy = -445.46051054 energy(sigma->0) = -445.45839728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1764127E-04 (-0.2357399E-06)
number of electron 326.0000020 magnetization
augmentation part 9.1880022 magnetization
Broyden mixing:
rms(total) = 0.14278E-03 rms(broyden)= 0.14266E-03
rms(prec ) = 0.16151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
7.6020 3.8168 2.7686 2.3243 2.3243 1.0966 1.0966 1.1998 1.1998 0.9441
0.9441 1.0323 1.0323 0.9249 0.9249 0.9580 0.8294 0.7503 0.7503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38153.53055427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18662648
PAW double counting = 34796.77795443 -34127.20519682
entropy T*S EENTRO = 0.00316986
eigenvalues EBANDS = -2575.46316969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45735829 eV
energy without entropy = -445.46052815 energy(sigma->0) = -445.45841491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6631351E-05 (-0.1616760E-06)
number of electron 326.0000020 magnetization
augmentation part 9.1880022 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23440.89193753
-Hartree energ DENC = -38153.50127780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18631482
PAW double counting = 34796.77066273 -34127.19773124
entropy T*S EENTRO = 0.00316985
eigenvalues EBANDS = -2575.49231502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45736492 eV
energy without entropy = -445.46053477 energy(sigma->0) = -445.45842154
--------------------------------------------------------------------------------------------------------
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 -89.2809 2 -89.3175 3 -89.2775 4 -89.2919 5 -89.6422
6 -89.5982 7 -89.1949 8 -89.6403 9 -89.1983 10 -89.6341
11 -91.5849 12 -89.2464 13 -89.2993 14 -89.2664 15 -89.3741
16 -89.5414 17 -89.5815 18 -89.3150 19 -89.6285 20 -89.3581
21 -89.6416 22 -89.2766 23 -89.3465 24 -89.2811 25 -89.2903
26 -89.8265 27 -89.5860 28 -89.1532 29 -89.6466 30 -89.1986
31 -89.6346 32 -89.2563 33 -89.2995 34 -89.2569 35 -89.3510
36 -89.4784 37 -89.7964 38 -89.3698 39 -89.6283 40 -89.3679
41 -89.6390 42 -91.4246 43 -77.0026 44 -76.4512 45 -76.4509
46 -76.4498 47 -76.3720 48 -76.3048 49 -76.4502 50 -76.4546
51 -76.4665 52 -76.4327 53 -76.4421 54 -76.4483 55 -76.4345
56 -76.9220 57 -76.4507 58 -76.4449 59 -39.6467 60 -39.7561
61 -39.7867 62 -39.6089 63 -40.2380 64 -39.7848 65 -39.7614
66 -40.5656 67 -39.5800 68 -39.7660 69 -39.7846 70 -39.6467
71 -39.7864 72 -39.7531 73 -39.3934 74 -71.1997 75 -81.5527
76 -81.4772 77 -81.3260 78 -82.0914 79 -79.0526 80 -82.1826
E-fermi : -0.0504 XC(G=0): -5.5266 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7690 2.00000
2 -26.3607 2.00000
3 -25.9094 2.00000
4 -25.5720 2.00000
5 -25.3571 2.00000
6 -23.4639 2.00000
7 -21.2242 2.00000
8 -21.1814 2.00000
9 -21.1379 2.00000
10 -21.1268 2.00000
11 -20.9806 2.00000
12 -20.7350 2.00000
13 -20.6501 2.00000
14 -20.6486 2.00000
15 -20.6473 2.00000
16 -20.6439 2.00000
17 -20.6436 2.00000
18 -20.6186 2.00000
19 -20.4544 2.00000
20 -20.2095 2.00000
21 -20.1491 2.00000
22 -20.0708 2.00000
23 -16.5129 2.00000
24 -11.8569 2.00000
25 -11.2668 2.00000
26 -11.1273 2.00000
27 -10.7953 2.00000
28 -10.7726 2.00000
29 -10.6376 2.00000
30 -10.3936 2.00000
31 -10.3312 2.00000
32 -10.2069 2.00000
33 -10.0730 2.00000
34 -9.8755 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.127 26.689 0.002 0.001 0.000 0.003 0.001 0.000
26.689 37.247 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 29582.90146-35064.81921 28922.74410 123.94960 -26.68069 -30.74746
Hartree 33998.52664-28763.15896 32918.03004 46.10336 4.31731 21.44432
E(xc) -1328.95577 -1329.92027 -1327.54569 0.33012 -0.11395 -0.15735
Local -67843.96156 59558.37481-66060.68950 -162.63421 10.54785 -7.62266
n-local 903.48980 903.46693 906.17210 0.59166 -1.66724 -0.75615
augment -24.53325 -19.22606 -24.17522 -0.83396 1.06423 2.59734
Kinetic 4570.04399 4552.10437 4499.18639 -7.34907 12.33232 11.97115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.0679584 -18.6217466 -21.7211249 0.1575200 -0.2001698 -3.2708109
in kB 1.5752822 -14.1852494 -16.5462232 0.1199920 -0.1524808 -2.4915637
external PRESSURE = -9.7187301 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)
-----------------------------------------------------------------------------------
6.50592 7.78985 0.68509 0.007329 0.005579 0.005734
6.51047 9.75531 4.81142 0.013246 0.001543 0.021014
0.75809 7.78358 2.08374 0.005687 0.018545 0.001275
0.75799 9.71211 3.44703 0.009263 0.010963 -0.005356
6.56431 13.70065 4.72964 0.019418 0.028345 0.097361
0.79200 13.61544 3.33259 -0.057807 0.005934 -0.094524
6.50340 11.62119 0.71911 0.029451 0.011540 -0.026818
6.47782 5.81728 4.78921 -0.000726 -0.010652 0.021477
0.76352 11.61462 2.07640 0.005233 0.001150 0.036762
0.72917 5.79821 3.40377 -0.001446 -0.008521 -0.017011
2.44940 16.61936 5.64880 -0.097229 0.017606 0.039325
6.50887 7.79882 6.12598 0.000764 0.011200 0.002593
6.50851 9.73048 10.17218 0.009766 -0.002360 0.003571
0.76006 7.82056 7.51759 0.005914 0.033672 0.002618
0.76603 9.80538 8.81664 0.008581 0.033876 -0.043686
6.51501 13.60896 10.27680 -0.040959 0.083772 0.047466
0.77464 13.71746 8.94555 0.153060 0.456432 -0.108247
6.52039 11.75193 6.09575 0.000818 -0.034535 0.044934
6.47799 5.79808 10.21284 -0.001643 -0.010113 0.019914
0.76430 11.80592 7.49524 0.005292 -0.042556 -0.030597
0.73179 5.82369 8.83433 -0.000070 -0.003518 -0.021197
2.67506 7.78976 0.68625 -0.001427 0.009581 0.000865
2.67726 9.75617 4.80407 -0.016303 0.041223 0.039158
4.59079 7.79235 2.08390 -0.001324 0.011493 0.004698
4.59797 9.71647 3.45357 -0.006835 0.037592 -0.017072
2.71672 13.65380 4.67220 -0.028492 -0.079129 0.033946
4.65064 13.65915 3.36228 0.072597 -0.025713 -0.137811
2.69667 11.61888 0.73950 -0.000096 -0.044811 0.017330
2.64523 5.81173 4.78713 -0.000228 0.002155 0.020449
4.60851 11.64141 2.11417 0.017361 -0.017279 -0.028598
4.56207 5.80701 3.40437 -0.001272 -0.018413 -0.014319
2.67280 7.79585 6.12356 0.002443 0.040587 -0.009665
2.68400 9.73484 10.17964 -0.009532 -0.009424 0.007550
4.59031 7.80820 7.51094 -0.001054 0.010353 -0.001390
4.59510 9.78433 8.80968 -0.012492 -0.005235 -0.008427
2.67194 13.59033 10.30536 0.117183 0.002286 0.102464
4.57886 13.65774 8.94097 0.004162 -0.070956 0.019604
2.68355 11.75483 6.10586 -0.018793 -0.074150 0.033051
2.64722 5.79767 10.21457 0.000073 -0.009682 0.019328
4.60478 11.76666 7.48780 -0.018136 -0.015635 -0.019097
4.56199 5.81579 8.83249 -0.000962 -0.007875 -0.024531
4.62806 16.68075 8.03165 -0.119799 0.414976 -0.169454
2.73736 15.05269 5.61246 -0.113554 -0.433020 0.036833
0.85632 14.94268 2.28708 -0.007057 -0.010669 0.064768
2.56262 4.50731 5.85969 0.008980 0.025133 -0.013520
0.64428 4.48565 2.34115 0.008036 0.014511 0.014620
2.79172 14.92183 0.50301 -0.014848 -0.038551 -0.034422
1.05679 15.27296 8.35269 -0.260618 -0.256032 -0.281470
2.56117 4.48917 0.44442 0.008061 0.014090 -0.011879
0.64692 4.53744 7.74065 0.009166 0.012951 0.015181
6.57537 15.01647 5.77626 0.010938 -0.060079 -0.049716
4.70421 14.97406 2.30383 -0.009128 -0.026715 0.051168
6.39238 4.51461 5.86352 0.008473 0.012460 -0.014277
4.47876 4.49563 2.34036 0.007092 0.012222 0.012380
6.60417 14.94277 0.47666 -0.035621 -0.001386 -0.016346
4.55293 15.08933 8.05896 -0.067611 -0.275726 -0.073970
6.39375 4.48995 0.44290 0.006360 0.012304 -0.012188
4.47744 4.52498 7.74411 0.009687 0.013050 0.015032
0.09478 15.02875 1.62675 -0.009021 -0.025286 0.010790
7.15271 4.43644 6.51680 -0.002515 0.007700 -0.002021
1.40304 4.40081 1.68853 -0.002023 0.007778 0.001261
2.01910 15.03312 1.14288 0.005320 0.016149 0.012171
0.43382 15.76210 7.76826 0.097047 -0.375818 0.436534
7.15206 4.40409 1.09605 -0.001381 0.007603 -0.002183
1.40941 4.44885 7.09112 -0.002524 0.008370 0.002545
7.23409 15.72966 5.66559 -0.157897 -0.036827 -0.128756
3.93747 15.04203 1.64415 -0.002371 -0.017355 0.020580
3.32214 4.42557 6.51312 -0.000642 0.012543 -0.002195
5.23711 4.40924 1.68747 -0.001677 0.008605 0.001055
5.84410 15.04228 1.13486 -0.004346 -0.003758 0.000511
3.31999 4.40582 1.09718 -0.001991 0.006952 -0.000450
5.23881 4.44226 7.09234 -0.001396 0.005863 0.002345
3.32802 19.05282 7.09271 -0.087487 -0.248189 0.044375
3.61948 17.41374 6.70913 -0.429570 -0.504522 0.629971
6.11020 17.20467 7.78847 -0.002255 0.017435 -0.118525
2.39003 17.16950 4.16081 0.196543 0.279905 0.126709
4.17219 17.26164 9.43838 -0.227030 0.126666 -0.218730
0.97567 16.94302 6.20200 -0.145609 0.040550 0.096591
3.30839 19.99899 7.20706 -0.061136 0.520871 0.097523
4.48206 17.81095 5.62367 1.222588 0.330373 -0.576985
-----------------------------------------------------------------------------------
total drift: 0.036400 0.019079 0.029500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4573649178 eV
energy without entropy= -445.4605347704 energy(sigma->0) = -445.45842154
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.057 1.707
2 0.722 0.930 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.921 0.153 1.779
6 0.707 0.930 0.150 1.787
7 0.724 0.943 0.060 1.726
8 0.706 0.915 0.147 1.768
9 0.723 0.943 0.060 1.727
10 0.706 0.916 0.147 1.770
11 0.631 0.956 0.490 2.077
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.919 0.060 1.701
16 0.709 0.929 0.149 1.787
17 0.705 0.916 0.151 1.773
18 0.723 0.927 0.057 1.706
19 0.706 0.917 0.148 1.771
20 0.723 0.917 0.055 1.696
21 0.706 0.915 0.147 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.708 0.916 0.150 1.774
27 0.708 0.928 0.150 1.787
28 0.723 0.947 0.061 1.731
29 0.706 0.915 0.147 1.768
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.932 0.062 1.716
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.709 0.935 0.150 1.794
37 0.707 0.911 0.151 1.768
38 0.722 0.924 0.057 1.703
39 0.706 0.917 0.148 1.771
40 0.722 0.923 0.057 1.702
41 0.706 0.915 0.147 1.769
42 0.626 0.948 0.485 2.058
43 1.238 2.975 0.006 4.219
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.247 2.924 0.010 4.180
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.935 0.010 4.190
52 1.247 2.932 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.189
56 1.236 2.977 0.005 4.219
57 1.247 2.931 0.009 4.187
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 0.148 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
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 0.141 0.008 0.001 0.149
74 0.997 2.044 0.021 3.063
75 1.474 3.752 0.006 5.232
76 1.476 3.748 0.006 5.230
77 1.476 3.746 0.006 5.228
78 1.473 3.758 0.005 5.236
79 1.471 3.752 0.008 5.231
80 1.493 3.647 0.011 5.151
--------------------------------------------------
tot 61.80 110.46 4.98 177.24
total amount of memory used by VASP MPI-rank0 810241. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9226. 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): 711.911
User time (sec): 710.259
System time (sec): 1.652
Elapsed time (sec): 712.026
Maximum memory used (kb): 1566868.
Average memory used (kb): N/A
Minor page faults: 164802
Major page faults: 0
Voluntary context switches: 7491