./iterations/neb0_image07_iter46_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 18:31:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.105 0.538 0.308- 44 1.68 26 2.36 5 2.36 9 2.36
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.342 0.661 0.517- 76 1.62 43 1.65 78 1.68 74 1.76 80 1.87
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 37 2.35 17 2.36 7 2.36
17 0.102 0.543 0.825- 48 1.64 36 2.35 16 2.36 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.37 38 2.38 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.444- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.541 0.432- 43 1.66 27 2.34 6 2.36 38 2.38
27 0.607 0.539 0.309- 52 1.68 26 2.34 5 2.36 30 2.36
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.460 0.195- 25 2.34 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.598 0.539 0.825- 56 1.66 36 2.35 16 2.35 40 2.38
38 0.350 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.660 0.745- 77 1.59 75 1.59 56 1.63 74 1.73
43 0.369 0.596 0.515- 11 1.65 26 1.66
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.137 0.603 0.773- 63 0.97 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.533- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.66
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 0.264 0.594 0.106- 47 1.01
63 0.065 0.622 0.714- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.622 0.521- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.753 0.658- 79 0.98
74 0.449 0.688 0.646- 42 1.73 11 1.76
75 0.792 0.679 0.718- 42 1.59
76 0.295 0.679 0.378- 11 1.62
77 0.548 0.680 0.879- 42 1.59
78 0.137 0.668 0.570- 11 1.68
79 0.433 0.791 0.662- 73 0.98
80 0.563 0.689 0.492- 11 1.87
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)
0.849071140 0.307551850 0.063009210
0.849784070 0.385189550 0.444579670
0.099065680 0.307346860 0.192700730
0.099193610 0.383474730 0.317655210
0.857060910 0.541361370 0.437133510
0.104662850 0.538211830 0.308080980
0.849949440 0.458750180 0.065897310
0.845366460 0.229658900 0.442083140
0.100289910 0.458843720 0.193503220
0.095223360 0.228915640 0.313909490
0.341551760 0.660893120 0.517342650
0.849428000 0.307932740 0.564977880
0.849621220 0.384124460 0.939105330
0.099391660 0.308922040 0.694021000
0.100137630 0.387429580 0.812727260
0.849915170 0.537320400 0.949174960
0.101783450 0.542838510 0.824977200
0.851007890 0.463983030 0.562145210
0.845379020 0.228925920 0.942565370
0.100159310 0.466530950 0.692329470
0.095570290 0.229959370 0.815038740
0.349050170 0.307586620 0.062996310
0.349190690 0.385977300 0.444493800
0.599049350 0.307641240 0.192619760
0.599810960 0.383694130 0.318188000
0.356832400 0.541385690 0.432235300
0.607395580 0.539151300 0.309021580
0.351696580 0.458563320 0.067762630
0.345295450 0.229552140 0.441868710
0.602048690 0.459516650 0.195191710
0.595391280 0.229238310 0.313999910
0.348941400 0.308147850 0.564547750
0.350147750 0.384315760 0.939744750
0.599004930 0.308294980 0.693536650
0.599594240 0.386286090 0.812537710
0.349476150 0.536612950 0.951658420
0.598137040 0.539420650 0.824733680
0.350192810 0.465414380 0.562087410
0.345574710 0.228901220 0.942678990
0.600401050 0.464584010 0.691551900
0.595396180 0.229598820 0.814788260
0.598150610 0.659562200 0.744982480
0.368906440 0.596428980 0.515013170
0.111669460 0.589595390 0.210340320
0.334540930 0.178130370 0.540699360
0.084197520 0.177181140 0.216011320
0.364394730 0.588805500 0.046692370
0.136627310 0.602905550 0.773324710
0.334332040 0.177339250 0.041011640
0.084504430 0.179279490 0.714193360
0.862201460 0.592135550 0.533499350
0.614581070 0.590962420 0.212458110
0.834271570 0.178296200 0.541013640
0.584537000 0.177578850 0.215905800
0.861186620 0.589731330 0.044287830
0.598144560 0.595304660 0.745387270
0.834453290 0.177360240 0.040870730
0.584417860 0.178719200 0.714537710
0.011872000 0.593421360 0.150045310
0.933409830 0.175129910 0.601274900
0.183114250 0.173726810 0.155801820
0.263754170 0.593858300 0.105549980
0.064809510 0.621693720 0.713846220
0.933346500 0.173850920 0.101087400
0.183946060 0.175648680 0.654315850
0.942310220 0.621914680 0.520996390
0.513824470 0.594206950 0.152697070
0.433615350 0.174725920 0.600913450
0.683450940 0.174082340 0.155712170
0.762138860 0.594268090 0.104698110
0.433259100 0.173934250 0.101223910
0.683691740 0.175339020 0.654422710
0.435315740 0.752710030 0.657519240
0.448500630 0.688059620 0.646162560
0.791989990 0.678980830 0.717764050
0.294821480 0.679169110 0.378307940
0.548239510 0.680206040 0.879074880
0.136978590 0.667639210 0.569660000
0.432989630 0.791205670 0.662020920
0.563307020 0.689298380 0.491726450
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)
0.84907114 0.30755185 0.06300921
0.84978407 0.38518955 0.44457967
0.09906568 0.30734686 0.19270073
0.09919361 0.38347473 0.31765521
0.85706091 0.54136137 0.43713351
0.10466285 0.53821183 0.30808098
0.84994944 0.45875018 0.06589731
0.84536646 0.22965890 0.44208314
0.10028991 0.45884372 0.19350322
0.09522336 0.22891564 0.31390949
0.34155176 0.66089312 0.51734265
0.84942800 0.30793274 0.56497788
0.84962122 0.38412446 0.93910533
0.09939166 0.30892204 0.69402100
0.10013763 0.38742958 0.81272726
0.84991517 0.53732040 0.94917496
0.10178345 0.54283851 0.82497720
0.85100789 0.46398303 0.56214521
0.84537902 0.22892592 0.94256537
0.10015931 0.46653095 0.69232947
0.09557029 0.22995937 0.81503874
0.34905017 0.30758662 0.06299631
0.34919069 0.38597730 0.44449380
0.59904935 0.30764124 0.19261976
0.59981096 0.38369413 0.31818800
0.35683240 0.54138569 0.43223530
0.60739558 0.53915130 0.30902158
0.35169658 0.45856332 0.06776263
0.34529545 0.22955214 0.44186871
0.60204869 0.45951665 0.19519171
0.59539128 0.22923831 0.31399991
0.34894140 0.30814785 0.56454775
0.35014775 0.38431576 0.93974475
0.59900493 0.30829498 0.69353665
0.59959424 0.38628609 0.81253771
0.34947615 0.53661295 0.95165842
0.59813704 0.53942065 0.82473368
0.35019281 0.46541438 0.56208741
0.34557471 0.22890122 0.94267899
0.60040105 0.46458401 0.69155190
0.59539618 0.22959882 0.81478826
0.59815061 0.65956220 0.74498248
0.36890644 0.59642898 0.51501317
0.11166946 0.58959539 0.21034032
0.33454093 0.17813037 0.54069936
0.08419752 0.17718114 0.21601132
0.36439473 0.58880550 0.04669237
0.13662731 0.60290555 0.77332471
0.33433204 0.17733925 0.04101164
0.08450443 0.17927949 0.71419336
0.86220146 0.59213555 0.53349935
0.61458107 0.59096242 0.21245811
0.83427157 0.17829620 0.54101364
0.58453700 0.17757885 0.21590580
0.86118662 0.58973133 0.04428783
0.59814456 0.59530466 0.74538727
0.83445329 0.17736024 0.04087073
0.58441786 0.17871920 0.71453771
0.01187200 0.59342136 0.15004531
0.93340983 0.17512991 0.60127490
0.18311425 0.17372681 0.15580182
0.26375417 0.59385830 0.10554998
0.06480951 0.62169372 0.71384622
0.93334650 0.17385092 0.10108740
0.18394606 0.17564868 0.65431585
0.94231022 0.62191468 0.52099639
0.51382447 0.59420695 0.15269707
0.43361535 0.17472592 0.60091345
0.68345094 0.17408234 0.15571217
0.76213886 0.59426809 0.10469811
0.43325910 0.17393425 0.10122391
0.68369174 0.17533902 0.65442271
0.43531574 0.75271003 0.65751924
0.44850063 0.68805962 0.64616256
0.79198999 0.67898083 0.71776405
0.29482148 0.67916911 0.37830794
0.54823951 0.68020604 0.87907488
0.13697859 0.66763921 0.56966000
0.43298963 0.79120567 0.66202092
0.56330702 0.68929838 0.49172645
position of ions in cartesian coordinates (Angst):
6.50651705 7.78911966 0.68284719
6.51198031 9.75538758 4.81802547
0.75915021 7.78392805 2.08834791
0.76013055 9.71195771 3.44251210
6.56774346 13.71062633 4.73732950
0.80204189 13.63086045 3.33875368
6.51324755 11.61839881 0.71414628
6.47812772 5.81638723 4.79096993
0.76853161 11.62076782 2.09704471
0.72970613 5.79756328 3.40191876
2.61734529 16.73791134 5.60657681
6.50925171 7.79876616 6.12281218
6.51073237 9.72841290 10.17732863
0.76164823 7.82382137 7.52128602
0.76736467 9.81211903 8.80773663
6.51298494 13.60828391 10.28645583
0.77997676 13.74803667 8.94049241
6.52135856 11.75092701 6.09211380
6.47822397 5.79782364 10.21482598
0.76753081 11.81545615 7.50295447
0.73236469 5.82399700 8.83278674
2.67480636 7.79000026 0.68270739
2.67588318 9.77533830 4.81709488
4.59057507 7.79138357 2.08747042
4.59641137 9.71751428 3.44828608
2.73444236 13.71124226 4.68424633
4.65453307 13.65465365 3.34894721
2.69508606 11.61366635 0.73436124
2.64603356 5.81368341 4.78864610
4.61355932 11.63781058 2.11534331
4.56254292 5.80573529 3.40289866
2.67397284 7.80421408 6.11815075
2.68321722 9.73325780 10.18425819
4.59023468 7.80794032 7.51603700
4.59475062 9.78315877 8.80568242
2.67807069 13.59036689 10.31336973
4.58358395 13.66147527 8.93785332
2.68356252 11.78717767 6.09148740
2.64817356 5.79719808 10.21605731
4.60093329 11.76614755 7.49452774
4.56258047 5.81486564 8.83007222
4.58368794 16.70420419 8.07356883
2.82696694 15.10527963 5.58133163
0.85573424 14.93221077 2.27951274
2.56362060 4.51136538 5.85969955
0.64521402 4.48732499 2.34097084
2.79239326 14.91220585 0.50601735
1.04698874 15.26930654 8.38072095
2.56201986 4.49132931 0.44445381
0.64756590 4.54046822 7.73989913
6.60713601 14.99654337 5.78167117
4.70959620 14.96683244 2.30246378
6.39310647 4.51556522 5.86310548
4.47936548 4.49739747 2.33982729
6.59935919 14.93565361 0.47995873
4.58364158 15.07680488 8.07795565
6.39449901 4.49186091 0.44292673
4.47845250 4.52627820 7.74363094
0.09097632 15.02910805 1.62608004
7.15281287 4.43537513 6.51617242
1.40322281 4.39983994 1.68846483
2.02117458 15.04017408 1.14387258
0.49664176 15.74513949 7.73613709
7.15232756 4.40298317 1.09551044
1.40959705 4.44851360 7.09099099
7.22101745 15.75073557 5.64617334
3.93748830 15.04900406 1.65481785
3.32283779 4.42514360 6.51225530
5.23735290 4.40884416 1.68749327
5.84034630 15.05055250 1.13464064
3.32010781 4.40509360 1.09698983
5.23919817 4.44067109 7.09214906
3.33586805 19.06328476 7.12570696
3.43690518 17.42593555 7.00263166
6.06909849 17.19600430 7.77859563
2.25924648 17.20077271 4.09982151
4.20121419 17.22703421 9.52676303
1.04968063 16.90876416 6.17355353
3.31804283 20.03823304 7.17449284
4.31667802 17.45730863 5.32896739
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2358
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) : 0.2101386E+04 (-0.1160235E+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 = 23570.87127120
-Hartree energ DENC = -37748.33113621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09044857
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01541377
eigenvalues EBANDS = -531.34702393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.38632628 eV
energy without entropy = 2101.37091252 energy(sigma->0) = 2101.38118836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239167E+04 (-0.2146370E+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 = 23570.87127120
-Hartree energ DENC = -37748.33113621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09044857
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01374672
eigenvalues EBANDS = -2770.51189233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.78020917 eV
energy without entropy = -137.79395588 energy(sigma->0) = -137.78479140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3264227E+03 (-0.3213195E+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 = 23570.87127120
-Hartree energ DENC = -37748.33113621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09044857
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03052754
eigenvalues EBANDS = -3096.89028820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.20287930 eV
energy without entropy = -464.17235175 energy(sigma->0) = -464.19270345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1283950E+02 (-0.1279120E+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 = 23570.87127120
-Hartree energ DENC = -37748.33113621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09044857
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03052504
eigenvalues EBANDS = -3109.72979390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.04238250 eV
energy without entropy = -477.01185746 energy(sigma->0) = -477.03220748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4849831E+00 (-0.4847351E+00)
number of electron 325.9999820 magnetization
augmentation part 12.2303790 magnetization
Broyden mixing:
rms(total) = 0.42817E+01 rms(broyden)= 0.42783E+01
rms(prec ) = 0.44780E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -37748.33113621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09044857
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03056778
eigenvalues EBANDS = -3110.21473427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.52736560 eV
energy without entropy = -477.49679782 energy(sigma->0) = -477.51717634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2880146E+02 (-0.1482818E+02)
number of electron 325.9999813 magnetization
augmentation part 9.3539825 magnetization
Broyden mixing:
rms(total) = 0.27166E+01 rms(broyden)= 0.27143E+01
rms(prec ) = 0.27747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38156.80914051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.56041630
PAW double counting = 19880.71826142 -19211.82568958
entropy T*S EENTRO = 0.01542756
eigenvalues EBANDS = -2693.13832153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.72590094 eV
energy without entropy = -448.74132850 energy(sigma->0) = -448.73104346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2880631E+01 (-0.2711036E+01)
number of electron 325.9999820 magnetization
augmentation part 8.8392685 magnetization
Broyden mixing:
rms(total) = 0.12781E+01 rms(broyden)= 0.12778E+01
rms(prec ) = 0.13084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
1.0957 1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38198.03569407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24839858
PAW double counting = 26716.68219018 -26047.62741252
entropy T*S EENTRO = -0.02075874
eigenvalues EBANDS = -2652.84513919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84527035 eV
energy without entropy = -445.82451161 energy(sigma->0) = -445.83835077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3516222E+00 (-0.1064927E+01)
number of electron 325.9999847 magnetization
augmentation part 9.4768408 magnetization
Broyden mixing:
rms(total) = 0.99006E+00 rms(broyden)= 0.98592E+00
rms(prec ) = 0.11038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
1.5747 0.7682 0.7682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38203.25417486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.76970460
PAW double counting = 30662.43090858 -29992.58238009
entropy T*S EENTRO = -0.01957187
eigenvalues EBANDS = -2650.29452429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.19689252 eV
energy without entropy = -446.17732065 energy(sigma->0) = -446.19036856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.3050455E+00 (-0.6733797E+00)
number of electron 325.9999815 magnetization
augmentation part 9.0934441 magnetization
Broyden mixing:
rms(total) = 0.64982E+00 rms(broyden)= 0.64406E+00
rms(prec ) = 0.70397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
2.1280 0.8810 0.8810 0.4219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38232.09770311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.73746376
PAW double counting = 32544.77058630 -31875.40427203
entropy T*S EENTRO = 0.00350831
eigenvalues EBANDS = -2624.26466665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.50193800 eV
energy without entropy = -446.50544631 energy(sigma->0) = -446.50310744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4009986E+00 (-0.1461749E+00)
number of electron 325.9999812 magnetization
augmentation part 9.0102597 magnetization
Broyden mixing:
rms(total) = 0.54794E+00 rms(broyden)= 0.54744E+00
rms(prec ) = 0.60691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
2.2556 0.9826 0.9826 0.5336 0.5336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38258.42956705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08419597
PAW double counting = 34440.57117352 -33771.36752836
entropy T*S EENTRO = 0.00331874
eigenvalues EBANDS = -2599.71567761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10093938 eV
energy without entropy = -446.10425812 energy(sigma->0) = -446.10204563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4400704E+00 (-0.3873720E-01)
number of electron 325.9999815 magnetization
augmentation part 9.0541020 magnetization
Broyden mixing:
rms(total) = 0.42024E+00 rms(broyden)= 0.42016E+00
rms(prec ) = 0.47839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.3605 1.1403 1.1403 0.6684 0.6684 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38260.03934286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26505417
PAW double counting = 34593.02621852 -33923.57557876
entropy T*S EENTRO = 0.01406232
eigenvalues EBANDS = -2598.10442779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66086898 eV
energy without entropy = -445.67493130 energy(sigma->0) = -445.66555642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.3485453E+00 (-0.1489239E+00)
number of electron 325.9999825 magnetization
augmentation part 9.2050522 magnetization
Broyden mixing:
rms(total) = 0.84921E-01 rms(broyden)= 0.79226E-01
rms(prec ) = 0.85186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.5168 1.1528 1.1528 0.6791 0.6791 0.8275 0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38262.16105203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31314393
PAW double counting = 34527.87154114 -33858.22781296
entropy T*S EENTRO = -0.03711396
eigenvalues EBANDS = -2595.82417521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31232368 eV
energy without entropy = -445.27520972 energy(sigma->0) = -445.29995236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2699404E-01 (-0.1422570E-01)
number of electron 325.9999822 magnetization
augmentation part 9.1873820 magnetization
Broyden mixing:
rms(total) = 0.71550E-01 rms(broyden)= 0.71492E-01
rms(prec ) = 0.79419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
2.5235 1.1459 1.1459 0.8271 0.6784 0.6784 0.4965 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38265.47851287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61341010
PAW double counting = 34661.50727490 -33991.89416361
entropy T*S EENTRO = -0.02104581
eigenvalues EBANDS = -2592.81942584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33931772 eV
energy without entropy = -445.31827191 energy(sigma->0) = -445.33230245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2113311E-02 (-0.1113497E-02)
number of electron 325.9999823 magnetization
augmentation part 9.1910538 magnetization
Broyden mixing:
rms(total) = 0.50384E-01 rms(broyden)= 0.50262E-01
rms(prec ) = 0.53342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0435
2.5049 1.5059 0.9931 0.9931 0.8181 0.8181 0.6519 0.6519 0.4547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38265.95811898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63424485
PAW double counting = 34666.39881043 -33996.78208320
entropy T*S EENTRO = -0.02906148
eigenvalues EBANDS = -2592.35414143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33720441 eV
energy without entropy = -445.30814292 energy(sigma->0) = -445.32751725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5444311E-02 (-0.9302229E-03)
number of electron 325.9999822 magnetization
augmentation part 9.1692847 magnetization
Broyden mixing:
rms(total) = 0.60647E-01 rms(broyden)= 0.60521E-01
rms(prec ) = 0.70535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
2.7132 2.4963 1.0875 0.8486 0.8486 0.8972 0.8972 0.6692 0.6692 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38267.20709626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72471750
PAW double counting = 34642.40720808 -33972.78952757
entropy T*S EENTRO = -0.02034318
eigenvalues EBANDS = -2591.21075270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34264872 eV
energy without entropy = -445.32230554 energy(sigma->0) = -445.33586766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5879085E-03 (-0.5599139E-03)
number of electron 325.9999824 magnetization
augmentation part 9.1930702 magnetization
Broyden mixing:
rms(total) = 0.17763E-01 rms(broyden)= 0.16666E-01
rms(prec ) = 0.19208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
2.6731 2.2990 1.0595 1.0595 0.9547 0.9547 0.7622 0.7622 0.6115 0.6115
0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38268.44124924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78054814
PAW double counting = 34595.88192350 -33926.23381425
entropy T*S EENTRO = -0.03462764
eigenvalues EBANDS = -2590.04798672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34206081 eV
energy without entropy = -445.30743317 energy(sigma->0) = -445.33051826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1023097E-02 (-0.1553837E-03)
number of electron 325.9999823 magnetization
augmentation part 9.1908846 magnetization
Broyden mixing:
rms(total) = 0.75494E-02 rms(broyden)= 0.75374E-02
rms(prec ) = 0.97565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.7425 2.3726 1.0004 1.0004 1.0647 1.0647 0.7343 0.7343 0.6314 0.6314
0.5997 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38268.70637626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79876615
PAW double counting = 34613.96404485 -33944.32524171
entropy T*S EENTRO = -0.03124606
eigenvalues EBANDS = -2589.79617629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34308391 eV
energy without entropy = -445.31183785 energy(sigma->0) = -445.33266855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1546975E-02 (-0.4759966E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1929064 magnetization
Broyden mixing:
rms(total) = 0.10643E-01 rms(broyden)= 0.10587E-01
rms(prec ) = 0.12821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
3.0982 2.3159 2.0686 1.2425 1.0144 1.0144 0.8055 0.8055 0.6636 0.6636
0.7414 0.7414 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38269.17841280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82260682
PAW double counting = 34617.72335656 -33948.09096025
entropy T*S EENTRO = -0.03378192
eigenvalues EBANDS = -2589.34058471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34463088 eV
energy without entropy = -445.31084896 energy(sigma->0) = -445.33337024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3162990E-02 (-0.7544436E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1860991 magnetization
Broyden mixing:
rms(total) = 0.78606E-02 rms(broyden)= 0.77536E-02
rms(prec ) = 0.88969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
3.0784 2.7303 2.0997 1.1055 1.1055 1.0923 1.0923 0.7950 0.7950 0.6636
0.6636 0.7394 0.7394 0.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38269.72693297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86261373
PAW double counting = 34635.31000651 -33965.69424221
entropy T*S EENTRO = -0.03021046
eigenvalues EBANDS = -2588.82217388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34779387 eV
energy without entropy = -445.31758341 energy(sigma->0) = -445.33772372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9684774E-03 (-0.2832219E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1885206 magnetization
Broyden mixing:
rms(total) = 0.35276E-02 rms(broyden)= 0.34977E-02
rms(prec ) = 0.40699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
3.2051 2.6177 2.1195 1.3073 1.1260 1.1260 0.7999 0.7999 0.9617 0.6654
0.6654 0.7626 0.7626 0.4396 0.4788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38269.55298787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85113350
PAW double counting = 34630.68919068 -33961.07176504
entropy T*S EENTRO = -0.03187710
eigenvalues EBANDS = -2588.98560195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34876235 eV
energy without entropy = -445.31688526 energy(sigma->0) = -445.33813665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5516484E-03 (-0.1220250E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1901705 magnetization
Broyden mixing:
rms(total) = 0.24753E-02 rms(broyden)= 0.24718E-02
rms(prec ) = 0.30398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
4.0597 2.6444 2.4754 1.1346 1.1346 1.0532 1.0532 0.9552 0.9552 0.8075
0.8075 0.6586 0.6586 0.4395 0.6821 0.6821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38269.39856080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84707170
PAW double counting = 34630.12631831 -33960.50678798
entropy T*S EENTRO = -0.03197013
eigenvalues EBANDS = -2589.13853051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34931400 eV
energy without entropy = -445.31734387 energy(sigma->0) = -445.33865729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.7147738E-03 (-0.8238891E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1892247 magnetization
Broyden mixing:
rms(total) = 0.19589E-02 rms(broyden)= 0.19549E-02
rms(prec ) = 0.21527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
4.9763 2.4875 2.4875 1.8990 1.1921 1.1921 1.0796 1.0796 0.8034 0.8034
0.7971 0.7971 0.6634 0.6634 0.4395 0.7044 0.7044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38269.40019353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85404323
PAW double counting = 34635.04265361 -33965.42601724
entropy T*S EENTRO = -0.03160228
eigenvalues EBANDS = -2589.14205797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35002877 eV
energy without entropy = -445.31842649 energy(sigma->0) = -445.33949468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.3733568E-03 (-0.6520208E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1908670 magnetization
Broyden mixing:
rms(total) = 0.45929E-02 rms(broyden)= 0.45773E-02
rms(prec ) = 0.53270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
5.8305 3.0020 2.5234 1.8436 1.2901 1.1584 1.1584 0.9579 0.9579 0.8061
0.8061 0.8908 0.8908 0.6624 0.6624 0.4395 0.6817 0.6817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38269.16381493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84626936
PAW double counting = 34631.31072517 -33961.68952237
entropy T*S EENTRO = -0.03255424
eigenvalues EBANDS = -2589.37465054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35040213 eV
energy without entropy = -445.31784789 energy(sigma->0) = -445.33955072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1172284E-03 (-0.2537106E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1889207 magnetization
Broyden mixing:
rms(total) = 0.21315E-02 rms(broyden)= 0.20632E-02
rms(prec ) = 0.22719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
6.7049 3.2249 2.5011 2.3741 1.4840 1.1222 1.1222 1.1056 1.1056 0.8009
0.8009 0.4395 0.8334 0.8334 0.8816 0.6610 0.6610 0.6655 0.6655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38269.01090299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84309140
PAW double counting = 34629.93647927 -33960.31453906
entropy T*S EENTRO = -0.03114377
eigenvalues EBANDS = -2589.52664962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35051936 eV
energy without entropy = -445.31937559 energy(sigma->0) = -445.34013810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.6137331E-04 (-0.1975607E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1899763 magnetization
Broyden mixing:
rms(total) = 0.80774E-03 rms(broyden)= 0.80265E-03
rms(prec ) = 0.85157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
6.9765 3.1928 2.5267 2.5267 1.3833 1.1706 1.1706 1.0561 1.0561 0.7999
0.7999 0.4395 0.7921 0.7921 0.6617 0.6617 0.8663 0.8663 0.6936 0.6936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38268.86477331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83802563
PAW double counting = 34626.05473469 -33956.43026350
entropy T*S EENTRO = -0.03158158
eigenvalues EBANDS = -2589.66986807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35058073 eV
energy without entropy = -445.31899915 energy(sigma->0) = -445.34005354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1284258E-04 (-0.3512633E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1899015 magnetization
Broyden mixing:
rms(total) = 0.72594E-03 rms(broyden)= 0.72513E-03
rms(prec ) = 0.76072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
7.0393 2.9140 2.5765 2.5765 1.5782 1.1471 1.1471 0.9536 0.9536 1.0278
1.0278 0.8028 0.8028 0.9690 0.4395 0.8290 0.8290 0.6614 0.6614 0.6677
0.6677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38268.84230193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83845693
PAW double counting = 34625.99215883 -33956.36789859
entropy T*S EENTRO = -0.03146516
eigenvalues EBANDS = -2589.69268906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35059357 eV
energy without entropy = -445.31912841 energy(sigma->0) = -445.34010519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5487058E-05 (-0.2046374E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1899015 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.87127120
-Hartree energ DENC = -38268.84377421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83956292
PAW double counting = 34626.74839565 -33957.12458612
entropy T*S EENTRO = -0.03141853
eigenvalues EBANDS = -2589.69192419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35059906 eV
energy without entropy = -445.31918053 energy(sigma->0) = -445.34012622
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
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6 -89.8503 7 -89.5680 8 -90.0566 9 -89.5760 10 -90.0504
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26 -89.9412 27 -89.8306 28 -89.5400 29 -90.0662 30 -89.5699
31 -90.0498 32 -89.6951 33 -89.7200 34 -89.6901 35 -89.7714
36 -89.7665 37 -89.9760 38 -89.7357 39 -90.0438 40 -89.7353
41 -90.0553 42 -90.6308 43 -76.3926 44 -76.6129 45 -76.8485
46 -76.8447 47 -76.5675 48 -76.4017 49 -76.8438 50 -76.8491
51 -76.4472 52 -76.6213 53 -76.8360 54 -76.8429 55 -76.6272
56 -76.6347 57 -76.8457 58 -76.8398 59 -39.8148 60 -40.1519
61 -40.1826 62 -39.7836 63 -40.2528 64 -40.1821 65 -40.1576
66 -40.2507 67 -39.7871 68 -40.1632 69 -40.1811 70 -39.8299
71 -40.1817 72 -40.1494 73 -38.0474 74 -69.3972 75 -80.8673
76 -80.0968 77 -80.7125 78 -80.4169 79 -78.1302 80 -80.4835
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 29695.19164-35386.52445 29262.13815 115.60968 33.83876 85.91032
Hartree 34096.62560-29036.61404 33208.78683 44.69114 40.16105 65.97242
E(xc) -1328.16574 -1329.59603 -1327.38790 0.31678 -0.04766 0.00160
Local -68050.43923 60154.03770-66692.11318 -158.72889 -79.94210 -156.15675
n-local 895.07531 905.70443 909.21184 -0.75506 -0.37741 1.46729
augment -23.21212 -20.02471 -24.47611 -0.38204 0.20716 1.02788
Kinetic 4566.49447 4548.17923 4501.39959 -2.49431 5.14358 0.29670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8734068 -20.2812069 -17.8841254 -1.7427168 -1.0166290 -1.4805484
in kB -2.9505955 -15.4493553 -13.6233612 -1.3275271 -0.7744245 -1.1278184
external PRESSURE = -10.6744373 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
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.232E+02 -.829E+03 -.406E+02 -.240E+02 0.877E+03 0.430E+02 0.815E+00 -.477E+02 -.239E+01 0.702E-03 -.880E-02 -.151E-02
-.237E+03 -.799E+03 0.260E+03 0.260E+03 0.811E+03 -.271E+03 -.237E+02 -.120E+02 0.972E+01 -.911E-02 0.951E-03 0.179E-01
-----------------------------------------------------------------------------------------------
-.650E+02 0.539E+02 0.353E+02 0.000E+00 0.568E-12 -.568E-13 0.650E+02 -.540E+02 -.352E+02 0.940E-03 0.832E-01 0.768E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50652 7.78912 0.68285 0.006612 -0.002830 -0.015079
6.51198 9.75539 4.81803 -0.008897 0.006288 0.019727
0.75915 7.78393 2.08835 0.008170 0.000614 0.023382
0.76013 9.71196 3.44251 0.014396 0.007698 0.016433
6.56774 13.71063 4.73733 0.038614 -0.067888 0.021395
0.80204 13.63086 3.33875 -0.054607 -0.018579 -0.049834
6.51325 11.61840 0.71415 0.029855 0.026065 -0.029522
6.47813 5.81639 4.79097 0.004329 0.006323 0.015082
0.76853 11.62077 2.09704 0.000289 0.015335 0.037150
0.72971 5.79756 3.40192 0.002470 0.003768 -0.003133
2.61735 16.73791 5.60658 0.026780 0.455720 -0.017328
6.50925 7.79877 6.12281 0.002535 -0.003612 -0.021208
6.51073 9.72841 10.17733 0.024383 0.009396 0.008142
0.76165 7.82382 7.52129 0.007043 0.017644 0.029440
0.76736 9.81212 8.80774 0.006296 0.019979 -0.056546
6.51298 13.60828 10.28646 0.059122 0.032499 0.025174
0.77998 13.74804 8.94049 0.010131 -0.207177 0.113078
6.52136 11.75093 6.09211 0.000277 0.020614 -0.030957
6.47822 5.79782 10.21483 0.004842 -0.000057 0.008115
0.76753 11.81546 7.50295 0.006703 0.032233 0.045885
0.73236 5.82400 8.83279 0.005403 0.016424 -0.020375
2.67481 7.79000 0.68271 -0.000578 -0.013427 -0.021163
2.67588 9.77534 4.81709 0.010968 0.019546 0.025402
4.59058 7.79138 2.08747 -0.005628 0.013654 0.032773
4.59641 9.71751 3.44829 -0.008316 0.024982 0.006364
2.73444 13.71124 4.68425 0.026807 0.370054 0.263011
4.65453 13.65465 3.34895 0.081790 -0.039177 -0.045150
2.69509 11.61367 0.73436 0.010887 -0.012682 -0.007904
2.64603 5.81368 4.78865 0.000392 0.024867 0.016284
4.61356 11.63781 2.11534 0.034595 -0.006286 -0.014851
4.56254 5.80574 3.40290 0.000504 -0.000813 -0.006997
2.67397 7.80421 6.11815 -0.002993 0.022305 -0.036527
2.68322 9.73326 10.18426 -0.015759 -0.019714 0.011115
4.59023 7.80794 7.51604 -0.003700 -0.001364 0.015424
4.59475 9.78316 8.80568 -0.001641 0.009996 -0.038026
2.67807 13.59037 10.31337 0.045459 -0.039949 0.080477
4.58358 13.66148 8.93785 0.016272 0.118355 -0.109894
2.68356 11.78718 6.09149 -0.017967 -0.082147 0.015578
2.64817 5.79720 10.21606 -0.001597 0.004700 0.012234
4.60093 11.76615 7.49453 -0.006823 -0.007691 0.043966
4.56258 5.81487 8.83007 0.000664 0.003842 -0.015611
4.58369 16.70420 8.07357 -0.117632 0.088868 0.034086
2.82697 15.10528 5.58133 -0.043112 -0.342030 -0.186874
0.85573 14.93221 2.27951 -0.008975 0.025687 -0.024181
2.56362 4.51137 5.85970 -0.001953 0.023388 -0.002863
0.64521 4.48732 2.34097 -0.002503 0.004107 0.004492
2.79239 14.91221 0.50602 0.025830 0.001824 0.028819
1.04699 15.26931 8.38072 0.094006 -0.146897 -0.040553
2.56202 4.49133 0.44445 -0.004097 -0.000468 -0.002259
0.64757 4.54047 7.73990 -0.003400 0.005284 0.007234
6.60714 14.99654 5.78167 0.087384 0.034952 0.046981
4.70960 14.96683 2.30246 0.024107 -0.011622 -0.012136
6.39311 4.51557 5.86311 -0.003313 -0.000916 -0.004591
4.47937 4.49740 2.33983 -0.004064 -0.003270 0.003636
6.59936 14.93565 0.47996 0.017572 0.003199 -0.024197
4.58364 15.07680 8.07796 -0.027763 -0.071856 0.038224
6.39450 4.49186 0.44293 -0.005273 -0.002700 -0.001853
4.47845 4.52628 7.74363 0.000114 -0.001574 0.003686
0.09098 15.02911 1.62608 -0.008222 -0.014164 0.011665
7.15281 4.43538 6.51617 0.005569 -0.003061 0.003033
1.40322 4.39984 1.68846 0.005992 -0.002374 -0.003307
2.02117 15.04017 1.14387 -0.023529 0.020941 0.019727
0.49664 15.74514 7.73614 -0.119077 0.173361 -0.130965
7.15233 4.40298 1.09551 0.006101 -0.002840 0.002445
1.40960 4.44851 7.09099 0.005130 0.002015 -0.001018
7.22102 15.75074 5.64617 -0.063061 0.051101 -0.062158
3.93749 15.04900 1.65482 -0.013734 0.025107 -0.016029
3.32284 4.42514 6.51226 0.005989 0.004828 0.001603
5.23735 4.40884 1.68749 0.006246 -0.003996 -0.005256
5.84035 15.05055 1.13464 -0.047309 0.014966 0.034206
3.32011 4.40509 1.09699 0.007018 -0.003879 0.004458
5.23920 4.44067 7.09215 0.006094 -0.004422 -0.002151
3.33587 19.06328 7.12571 -0.011926 0.305136 0.055883
3.43691 17.42594 7.00263 -0.369230 -0.151465 0.295861
6.06910 17.19600 7.77860 0.032306 0.009027 -0.075663
2.25925 17.20077 4.09982 -0.008880 0.013400 0.184165
4.20121 17.22703 9.52676 -0.029943 -0.025079 0.168431
1.04968 16.90876 6.17355 0.234075 -0.173002 -0.164839
3.31804 20.03823 7.17449 -0.026229 -0.088989 0.008303
4.31668 17.45731 5.32897 0.021611 -0.512095 -0.541569
-----------------------------------------------------------------------------------
total drift: 0.029562 0.002413 0.061561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3505990606 eV
energy without entropy= -445.3191805319 energy(sigma->0) = -445.34012622
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.923 0.163 1.791
6 0.709 0.926 0.153 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.597 0.892 0.461 1.950
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.724 0.916 0.059 1.699
16 0.712 0.926 0.151 1.789
17 0.706 0.923 0.170 1.799
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.690
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.921 0.060 1.704
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.717
26 0.704 0.916 0.164 1.784
27 0.711 0.926 0.153 1.790
28 0.726 0.943 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.924 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.932 0.154 1.797
37 0.705 0.916 0.164 1.784
38 0.725 0.917 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.957 0.490 2.074
43 1.236 2.964 0.005 4.206
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.946 0.010 4.202
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.248 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 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 0.133 0.007 0.000 0.141
74 1.033 2.004 0.008 3.045
75 1.474 3.751 0.006 5.231
76 1.474 3.749 0.005 5.228
77 1.475 3.748 0.006 5.229
78 1.471 3.748 0.004 5.223
79 1.471 3.744 0.007 5.222
80 1.492 3.647 0.004 5.143
--------------------------------------------------
tot 61.83 110.30 5.00 177.13
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 758.769
User time (sec): 757.010
System time (sec): 1.760
Elapsed time (sec): 758.847
Maximum memory used (kb): 1583952.
Average memory used (kb): N/A
Minor page faults: 161871
Major page faults: 0
Voluntary context switches: 7983