iterations/neb0_image03_iter26_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 13:59:16
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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.331 0.658 0.528- 76 1.60 43 1.62 78 1.62 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.848 0.537 0.949- 55 1.68 7 2.36 17 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.65 16 2.36 36 2.37 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 5 2.36 26 2.36 30 2.36
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.660 0.743- 77 1.60 75 1.62 56 1.63 74 1.67
43 0.359 0.594 0.519- 11 1.62 26 1.63
44 0.112 0.590 0.211- 59 1.01 6 1.68
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 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.96 17 1.65
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 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.742- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.037 0.624 0.731- 48 0.96
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.450 0.726 0.644- 74 1.10
74 0.454 0.683 0.642- 73 1.10 42 1.67 11 1.67
75 0.802 0.675 0.721- 42 1.62
76 0.363 0.679 0.391- 11 1.60
77 0.557 0.681 0.879- 42 1.60
78 0.125 0.668 0.554- 11 1.62
79 0.443 0.786 0.652-
80 0.572 0.764 0.521-
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)
0.848359710 0.307131080 0.062977230
0.848719740 0.385138350 0.444549070
0.098304560 0.307016840 0.192931920
0.098480910 0.383137230 0.317914900
0.855957260 0.541429990 0.436511230
0.103639780 0.537379420 0.307506850
0.848503860 0.458286190 0.065694620
0.844906430 0.229319390 0.442116590
0.099356870 0.458297170 0.192757820
0.094779120 0.228582550 0.313987320
0.331031240 0.657606610 0.528378080
0.848760510 0.307678930 0.564547880
0.849095990 0.383656400 0.938954920
0.098646640 0.308110600 0.693835660
0.099445680 0.386174610 0.812576390
0.848386960 0.537069660 0.949357810
0.098802910 0.541856090 0.823026450
0.850076740 0.464015940 0.561782870
0.844968550 0.228523120 0.942628460
0.099082390 0.464823820 0.692645640
0.094993400 0.229425430 0.814893140
0.348340090 0.307108180 0.063031600
0.349058910 0.384844850 0.444019350
0.598383580 0.307154280 0.192870980
0.599248530 0.383208860 0.317912820
0.354344620 0.540891570 0.435240940
0.605824670 0.538515400 0.308989940
0.350788100 0.458272540 0.066705600
0.344877960 0.229073610 0.441972550
0.600541930 0.458940040 0.194910930
0.594932920 0.228708910 0.313965830
0.348386460 0.307426130 0.564469460
0.349571970 0.383737250 0.939444160
0.598550760 0.307875470 0.693439890
0.599280370 0.385852460 0.812278300
0.348997010 0.536723870 0.950660640
0.597284640 0.540394400 0.822455530
0.349772930 0.463628720 0.562598500
0.344892500 0.228507570 0.942746920
0.600168880 0.464353490 0.692438540
0.594869250 0.229264980 0.814908330
0.599194600 0.659601380 0.742858440
0.358863400 0.594458370 0.519277880
0.111904980 0.589559160 0.211347760
0.333873170 0.177824010 0.541186560
0.083600520 0.176919320 0.215907250
0.362313530 0.588775760 0.046582750
0.126276880 0.599159290 0.753673710
0.333712120 0.176966160 0.041147460
0.083908250 0.178616850 0.714475930
0.852910040 0.594373970 0.525903980
0.614277680 0.589822440 0.210856500
0.833747190 0.178121840 0.541501430
0.583901740 0.177064010 0.215833910
0.862123360 0.589414020 0.044568810
0.593891160 0.595171220 0.742417720
0.833857400 0.177003430 0.041089910
0.583762130 0.178381200 0.714672540
0.012081060 0.593571940 0.151121190
0.933071720 0.174752870 0.601619240
0.182717680 0.173341190 0.155845650
0.262095040 0.593606330 0.106234940
0.036850440 0.623583450 0.730599740
0.932892620 0.173447030 0.101248250
0.183400290 0.175030750 0.654588550
0.944525110 0.621437270 0.522584410
0.513470690 0.593915830 0.151276450
0.433076540 0.174426590 0.601361100
0.682930480 0.173476770 0.155694220
0.762493890 0.593850250 0.104834180
0.432822350 0.173421570 0.101226220
0.683203260 0.174933110 0.654669850
0.450008650 0.726459400 0.643589990
0.453507950 0.682871440 0.641751940
0.801868350 0.674710980 0.721336670
0.363187700 0.678701190 0.390989900
0.557012940 0.680540700 0.878868530
0.125425380 0.668322400 0.553758370
0.442828700 0.785652360 0.651820950
0.572038350 0.764006510 0.521292790
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)
0.84835971 0.30713108 0.06297723
0.84871974 0.38513835 0.44454907
0.09830456 0.30701684 0.19293192
0.09848091 0.38313723 0.31791490
0.85595726 0.54142999 0.43651123
0.10363978 0.53737942 0.30750685
0.84850386 0.45828619 0.06569462
0.84490643 0.22931939 0.44211659
0.09935687 0.45829717 0.19275782
0.09477912 0.22858255 0.31398732
0.33103124 0.65760661 0.52837808
0.84876051 0.30767893 0.56454788
0.84909599 0.38365640 0.93895492
0.09864664 0.30811060 0.69383566
0.09944568 0.38617461 0.81257639
0.84838696 0.53706966 0.94935781
0.09880291 0.54185609 0.82302645
0.85007674 0.46401594 0.56178287
0.84496855 0.22852312 0.94262846
0.09908239 0.46482382 0.69264564
0.09499340 0.22942543 0.81489314
0.34834009 0.30710818 0.06303160
0.34905891 0.38484485 0.44401935
0.59838358 0.30715428 0.19287098
0.59924853 0.38320886 0.31791282
0.35434462 0.54089157 0.43524094
0.60582467 0.53851540 0.30898994
0.35078810 0.45827254 0.06670560
0.34487796 0.22907361 0.44197255
0.60054193 0.45894004 0.19491093
0.59493292 0.22870891 0.31396583
0.34838646 0.30742613 0.56446946
0.34957197 0.38373725 0.93944416
0.59855076 0.30787547 0.69343989
0.59928037 0.38585246 0.81227830
0.34899701 0.53672387 0.95066064
0.59728464 0.54039440 0.82245553
0.34977293 0.46362872 0.56259850
0.34489250 0.22850757 0.94274692
0.60016888 0.46435349 0.69243854
0.59486925 0.22926498 0.81490833
0.59919460 0.65960138 0.74285844
0.35886340 0.59445837 0.51927788
0.11190498 0.58955916 0.21134776
0.33387317 0.17782401 0.54118656
0.08360052 0.17691932 0.21590725
0.36231353 0.58877576 0.04658275
0.12627688 0.59915929 0.75367371
0.33371212 0.17696616 0.04114746
0.08390825 0.17861685 0.71447593
0.85291004 0.59437397 0.52590398
0.61427768 0.58982244 0.21085650
0.83374719 0.17812184 0.54150143
0.58390174 0.17706401 0.21583391
0.86212336 0.58941402 0.04456881
0.59389116 0.59517122 0.74241772
0.83385740 0.17700343 0.04108991
0.58376213 0.17838120 0.71467254
0.01208106 0.59357194 0.15112119
0.93307172 0.17475287 0.60161924
0.18271768 0.17334119 0.15584565
0.26209504 0.59360633 0.10623494
0.03685044 0.62358345 0.73059974
0.93289262 0.17344703 0.10124825
0.18340029 0.17503075 0.65458855
0.94452511 0.62143727 0.52258441
0.51347069 0.59391583 0.15127645
0.43307654 0.17442659 0.60136110
0.68293048 0.17347677 0.15569422
0.76249389 0.59385025 0.10483418
0.43282235 0.17342157 0.10122622
0.68320326 0.17493311 0.65466985
0.45000865 0.72645940 0.64358999
0.45350795 0.68287144 0.64175194
0.80186835 0.67471098 0.72133667
0.36318770 0.67870119 0.39098990
0.55701294 0.68054070 0.87886853
0.12542538 0.66832240 0.55375837
0.44282870 0.78565236 0.65182095
0.57203835 0.76400651 0.52129279
position of ions in cartesian coordinates (Angst):
6.50106529 7.77846316 0.68250062
6.50382424 9.75409088 4.81769385
0.75331767 7.77556989 2.09085338
0.75466906 9.70341011 3.44532643
6.55928608 13.71236421 4.73058569
0.79420200 13.60977867 3.33253169
6.50216993 11.60664771 0.71194968
6.47460246 5.80778874 4.79133244
0.76138163 11.60692579 2.08896661
0.72630187 5.78912738 3.40276222
2.53672550 16.65467653 5.72617063
6.50413666 7.79233812 6.11815216
6.50670748 9.71655872 10.17569860
0.75593907 7.80327068 7.51927744
0.76206219 9.78033541 8.80610161
6.50127411 13.60193362 10.28843742
0.75713658 13.72315571 8.91935163
6.51422307 11.75176050 6.08818703
6.47507850 5.78762224 10.21550970
0.75927826 11.77222103 7.50638089
0.72794392 5.81047433 8.83120883
2.66936494 7.77788319 0.68308984
2.67487333 9.74665764 4.81195314
4.58547321 7.77905073 2.09019296
4.59210141 9.70522423 3.44530389
2.71537826 13.69872808 4.71681923
4.64249503 13.63854872 3.34860432
2.68812429 11.60630200 0.72290593
2.64283430 5.80156406 4.78977144
4.60201286 11.62320724 2.11230043
4.55903046 5.79232760 3.40252933
2.66972028 7.78593565 6.11730230
2.67880496 9.71860634 10.18100062
4.58675433 7.79731573 7.51498838
4.59234540 9.77217657 8.80287113
2.67439899 13.59317608 10.30255653
4.57705192 13.68613665 8.91316442
2.68034494 11.74195369 6.09702622
2.64294572 5.78722842 10.21679349
4.59915414 11.76030936 7.50413649
4.55854255 5.80641074 8.83137345
4.59168814 16.70519647 8.05055006
2.75000612 15.05537157 5.62754940
0.85753905 14.93129320 2.29043063
2.55850349 4.50360644 5.86497946
0.64063914 4.48069408 2.33984300
2.77644481 14.91145265 0.50482937
0.96767236 15.17442801 8.16775795
2.55726935 4.48188036 0.44592572
0.64299731 4.52368607 7.74296142
6.53593493 15.05323404 5.69935817
4.70727129 14.93796108 2.28510671
6.38908809 4.51114934 5.86839179
4.47449742 4.48435853 2.33904820
6.60653752 14.92761735 0.48300378
4.55104735 15.07342535 8.04577386
6.38993264 4.48282427 0.44530204
4.47342758 4.51771795 7.74509213
0.09257837 15.03292167 1.63773963
7.15022190 4.42582614 6.51990412
1.40018385 4.39007365 1.68893983
2.00846050 15.03379263 1.15129567
0.28238861 15.79299917 7.91769934
7.14884944 4.39275417 1.09725361
1.40541476 4.43286378 7.09394631
7.23799037 15.73864459 5.66338312
3.93477724 15.04163109 1.63942222
3.31870883 4.41756270 6.51710659
5.23336456 4.39350737 1.68729874
5.84306693 15.03997020 1.13611527
3.31676095 4.39210937 1.09701486
5.23545490 4.43039093 7.09482738
3.44846129 18.39845606 6.97475206
3.47527677 17.29453866 6.95483263
6.14479735 17.08786522 7.81731304
2.78314366 17.18892208 4.23725920
4.26844586 17.23550988 9.52452677
0.96114723 16.92606677 6.00122343
3.39344061 19.89758880 7.06395311
4.38358708 19.34938167 5.64938550
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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 2361
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) : 0.2099010E+04 (-0.1160030E+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 = 22473.22216718
-Hartree energ DENC = -36654.87275731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79066908
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00906941
eigenvalues EBANDS = -529.22639706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.01010418 eV
energy without entropy = 2099.00103477 energy(sigma->0) = 2099.00708105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236382E+04 (-0.2146358E+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 = 22473.22216718
-Hartree energ DENC = -36654.87275731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79066908
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01085002
eigenvalues EBANDS = -2765.61047113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.37218928 eV
energy without entropy = -137.38303930 energy(sigma->0) = -137.37580596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3266272E+03 (-0.3213669E+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 = 22473.22216718
-Hartree energ DENC = -36654.87275731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79066908
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03215563
eigenvalues EBANDS = -3092.19468616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.99940996 eV
energy without entropy = -463.96725433 energy(sigma->0) = -463.98869142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1318869E+02 (-0.1313664E+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 = 22473.22216718
-Hartree energ DENC = -36654.87275731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79066908
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03044438
eigenvalues EBANDS = -3105.38508710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.18809964 eV
energy without entropy = -477.15765527 energy(sigma->0) = -477.17795152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4761590E+00 (-0.4759086E+00)
number of electron 325.9999970 magnetization
augmentation part 12.3273717 magnetization
Broyden mixing:
rms(total) = 0.43292E+01 rms(broyden)= 0.43261E+01
rms(prec ) = 0.45296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -36654.87275731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79066908
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03053106
eigenvalues EBANDS = -3105.86115945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.66425868 eV
energy without entropy = -477.63372762 energy(sigma->0) = -477.65408166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2571408E+02 (-0.1467886E+02)
number of electron 326.0000053 magnetization
augmentation part 7.9051916 magnetization
Broyden mixing:
rms(total) = 0.41763E+01 rms(broyden)= 0.41742E+01
rms(prec ) = 0.45806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5292
0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37044.92678552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86994927
PAW double counting = 19970.94513945 -19302.43391969
entropy T*S EENTRO = 0.01931118
eigenvalues EBANDS = -2710.52791898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.95018290 eV
energy without entropy = -451.96949408 energy(sigma->0) = -451.95661996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2226319E+01 (-0.1296462E+02)
number of electron 325.9999965 magnetization
augmentation part 9.6064445 magnetization
Broyden mixing:
rms(total) = 0.21894E+01 rms(broyden)= 0.21864E+01
rms(prec ) = 0.23256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
1.1601 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37079.86427245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44253531
PAW double counting = 23506.63802269 -22836.22637089
entropy T*S EENTRO = -0.02204904
eigenvalues EBANDS = -2678.24840926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.17650226 eV
energy without entropy = -454.15445322 energy(sigma->0) = -454.16915258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6473205E+01 (-0.9857970E+00)
number of electron 325.9999971 magnetization
augmentation part 9.6508338 magnetization
Broyden mixing:
rms(total) = 0.13623E+01 rms(broyden)= 0.13622E+01
rms(prec ) = 0.14962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
0.3989 0.9539 1.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37129.26527303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27249117
PAW double counting = 29066.07337609 -28396.59409883
entropy T*S EENTRO = -0.01228617
eigenvalues EBANDS = -2626.28154797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.70329736 eV
energy without entropy = -447.69101119 energy(sigma->0) = -447.69920197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1061288E+01 (-0.1643056E+01)
number of electron 326.0000016 magnetization
augmentation part 8.8332955 magnetization
Broyden mixing:
rms(total) = 0.12044E+01 rms(broyden)= 0.11942E+01
rms(prec ) = 0.12619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
1.9719 0.9676 0.3887 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37155.36937025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54534213
PAW double counting = 34846.86472406 -34178.56164306
entropy T*S EENTRO = 0.02168215
eigenvalues EBANDS = -2604.24678603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64200962 eV
energy without entropy = -446.66369177 energy(sigma->0) = -446.64923700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.8206409E+00 (-0.4135892E+00)
number of electron 326.0000014 magnetization
augmentation part 8.8375756 magnetization
Broyden mixing:
rms(total) = 0.10728E+01 rms(broyden)= 0.10719E+01
rms(prec ) = 0.11247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
1.9260 0.9659 0.3975 0.4395 0.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37157.09690168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56547711
PAW double counting = 34945.91775635 -34277.37070495
entropy T*S EENTRO = 0.03006075
eigenvalues EBANDS = -2601.97109766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82136869 eV
energy without entropy = -445.85142944 energy(sigma->0) = -445.83138894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.5151863E+00 (-0.3411386E-01)
number of electron 326.0000017 magnetization
augmentation part 8.8491772 magnetization
Broyden mixing:
rms(total) = 0.97730E+00 rms(broyden)= 0.97697E+00
rms(prec ) = 0.10358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
1.6469 1.0834 1.0834 0.9268 0.3994 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37156.14145412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44569467
PAW double counting = 34667.23051126 -33998.42722552
entropy T*S EENTRO = 0.00677423
eigenvalues EBANDS = -2602.52452428
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30618236 eV
energy without entropy = -445.31295659 energy(sigma->0) = -445.30844043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.7555930E+00 (-0.7524585E+00)
number of electron 325.9999973 magnetization
augmentation part 9.6509202 magnetization
Broyden mixing:
rms(total) = 0.10518E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.11640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9369
2.1992 1.0276 1.0276 0.7851 0.7851 0.3846 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37158.08597547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.59158703
PAW double counting = 33543.36510663 -32873.78892247
entropy T*S EENTRO = 0.01097365
eigenvalues EBANDS = -2599.74740010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55058935 eV
energy without entropy = -444.56156300 energy(sigma->0) = -444.55424724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1639162E+00 (-0.5918421E+00)
number of electron 326.0000013 magnetization
augmentation part 8.9347346 magnetization
Broyden mixing:
rms(total) = 0.60452E+00 rms(broyden)= 0.59018E+00
rms(prec ) = 0.64540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
2.2875 1.1455 1.1455 0.7447 0.5715 0.5715 0.3846 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37158.94237453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12852828
PAW double counting = 34728.61274982 -34059.23509324
entropy T*S EENTRO = 0.00656370
eigenvalues EBANDS = -2600.06108858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38667318 eV
energy without entropy = -444.39323688 energy(sigma->0) = -444.38886108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3889388E+00 (-0.1095057E+00)
number of electron 326.0000003 magnetization
augmentation part 9.1181832 magnetization
Broyden mixing:
rms(total) = 0.12927E+00 rms(broyden)= 0.12793E+00
rms(prec ) = 0.13592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
2.3280 1.2058 1.2058 1.0287 0.5848 0.5848 0.6757 0.3469 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37162.35501824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02390777
PAW double counting = 34572.60837122 -33903.08897470
entropy T*S EENTRO = -0.02761684
eigenvalues EBANDS = -2596.26244494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99773434 eV
energy without entropy = -443.97011750 energy(sigma->0) = -443.98852873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2970826E-01 (-0.8162035E-02)
number of electron 325.9999997 magnetization
augmentation part 9.2347366 magnetization
Broyden mixing:
rms(total) = 0.18766E+00 rms(broyden)= 0.18594E+00
rms(prec ) = 0.19938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9781
2.3242 1.5505 1.5505 0.8555 0.8187 0.8187 0.5676 0.5676 0.3486 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37164.08392555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03203115
PAW double counting = 34671.02328698 -34001.47322453
entropy T*S EENTRO = -0.06002939
eigenvalues EBANDS = -2594.56962265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02744259 eV
energy without entropy = -443.96741320 energy(sigma->0) = -444.00743280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8137231E-02 (-0.2276084E-02)
number of electron 325.9999999 magnetization
augmentation part 9.2101508 magnetization
Broyden mixing:
rms(total) = 0.11765E+00 rms(broyden)= 0.11763E+00
rms(prec ) = 0.12834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0289
2.3117 1.8522 1.8522 0.9282 0.9282 0.9695 0.5530 0.5530 0.6437 0.3775
0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37167.54716809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16484488
PAW double counting = 34815.76155278 -34146.23373365
entropy T*S EENTRO = -0.05527408
eigenvalues EBANDS = -2591.22984304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03557983 eV
energy without entropy = -443.98030574 energy(sigma->0) = -444.01715513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3700276E-02 (-0.5283063E-03)
number of electron 325.9999998 magnetization
augmentation part 9.2254189 magnetization
Broyden mixing:
rms(total) = 0.13667E+00 rms(broyden)= 0.13662E+00
rms(prec ) = 0.15176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0588
2.3456 1.8926 1.5559 1.5559 1.0581 0.8619 0.8619 0.5668 0.5668 0.7131
0.3780 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37169.72330996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24953181
PAW double counting = 34869.51102927 -34199.97346860
entropy T*S EENTRO = -0.05880681
eigenvalues EBANDS = -2589.14829719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03928010 eV
energy without entropy = -443.98047329 energy(sigma->0) = -444.01967783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7202342E-02 (-0.5345699E-03)
number of electron 326.0000002 magnetization
augmentation part 9.1483147 magnetization
Broyden mixing:
rms(total) = 0.43657E-01 rms(broyden)= 0.40154E-01
rms(prec ) = 0.44560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
2.5348 1.8325 1.8325 1.6582 1.1430 0.9558 0.9558 0.5711 0.5711 0.6225
0.6225 0.3780 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37170.26390521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32563326
PAW double counting = 34885.61072813 -34216.08156688
entropy T*S EENTRO = -0.03446856
eigenvalues EBANDS = -2588.69253989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03207776 eV
energy without entropy = -443.99760920 energy(sigma->0) = -444.02058824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8581992E-02 (-0.2888725E-03)
number of electron 326.0000001 magnetization
augmentation part 9.1563700 magnetization
Broyden mixing:
rms(total) = 0.18348E-01 rms(broyden)= 0.18316E-01
rms(prec ) = 0.20321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
2.7531 2.5773 1.4125 1.4125 1.0520 1.0520 1.0024 1.0024 0.5709 0.5709
0.6485 0.6485 0.3489 0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37171.45244578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36756202
PAW double counting = 34904.10580497 -34234.58005431
entropy T*S EENTRO = -0.03824633
eigenvalues EBANDS = -2587.54732170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04065975 eV
energy without entropy = -444.00241342 energy(sigma->0) = -444.02791097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1749393E-02 (-0.6081473E-04)
number of electron 326.0000000 magnetization
augmentation part 9.1776209 magnetization
Broyden mixing:
rms(total) = 0.31610E-01 rms(broyden)= 0.31259E-01
rms(prec ) = 0.35222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
2.7503 2.2929 1.6286 1.6286 1.1855 1.1855 0.9195 0.9195 0.9211 0.5718
0.5718 0.6506 0.6506 0.3780 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37172.10656009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36588097
PAW double counting = 34902.77321061 -34233.24727608
entropy T*S EENTRO = -0.04561823
eigenvalues EBANDS = -2586.88608771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04240914 eV
energy without entropy = -443.99679092 energy(sigma->0) = -444.02720307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1511139E-03 (-0.4305990E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1634815 magnetization
Broyden mixing:
rms(total) = 0.57038E-02 rms(broyden)= 0.49983E-02
rms(prec ) = 0.60340E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
2.7351 2.0326 1.5598 1.5598 1.2313 1.1287 1.1287 0.9712 0.9712 0.5720
0.5720 0.3489 0.3780 0.6560 0.6251 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37172.16970314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37271116
PAW double counting = 34905.96518347 -34236.44499124
entropy T*S EENTRO = -0.04019749
eigenvalues EBANDS = -2586.82960440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04256026 eV
energy without entropy = -444.00236277 energy(sigma->0) = -444.02916110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1483098E-02 (-0.1313296E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1688106 magnetization
Broyden mixing:
rms(total) = 0.10123E-01 rms(broyden)= 0.10091E-01
rms(prec ) = 0.11553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
3.5265 2.5190 2.5190 1.3740 1.3740 1.1159 1.1159 1.1503 0.9294 0.9294
0.5721 0.5721 0.3489 0.3780 0.7672 0.6549 0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37172.49844556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37803091
PAW double counting = 34905.07416652 -34235.55632117
entropy T*S EENTRO = -0.04217359
eigenvalues EBANDS = -2586.50334184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04404336 eV
energy without entropy = -444.00186977 energy(sigma->0) = -444.02998549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1963221E-02 (-0.5058391E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1588543 magnetization
Broyden mixing:
rms(total) = 0.11262E-01 rms(broyden)= 0.11076E-01
rms(prec ) = 0.12239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
3.9938 2.6500 2.2119 1.5270 1.5270 1.1080 1.1080 1.1756 0.5720 0.5720
0.8260 0.8260 0.3489 0.3780 0.8873 0.6973 0.6430 0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37173.17926143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39519142
PAW double counting = 34909.35727024 -34239.84412660
entropy T*S EENTRO = -0.03874842
eigenvalues EBANDS = -2585.84037315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04600658 eV
energy without entropy = -444.00725816 energy(sigma->0) = -444.03309044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2679570E-03 (-0.9950970E-05)
number of electron 326.0000001 magnetization
augmentation part 9.1629513 magnetization
Broyden mixing:
rms(total) = 0.33718E-02 rms(broyden)= 0.33323E-02
rms(prec ) = 0.35751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
4.3837 2.7340 2.3865 1.5300 1.5300 1.0218 1.0218 0.8600 0.8600 0.9623
0.9623 0.5720 0.5720 0.3489 0.3780 0.8703 0.7505 0.6450 0.6450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37173.27349945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39083991
PAW double counting = 34907.52801659 -34238.01418792
entropy T*S EENTRO = -0.04016661
eigenvalues EBANDS = -2585.74131845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04627453 eV
energy without entropy = -444.00610792 energy(sigma->0) = -444.03288566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2348548E-03 (-0.4347396E-05)
number of electron 326.0000001 magnetization
augmentation part 9.1652448 magnetization
Broyden mixing:
rms(total) = 0.27937E-02 rms(broyden)= 0.27421E-02
rms(prec ) = 0.30557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
5.3114 2.6413 2.4896 1.7207 1.7207 1.1315 1.1315 1.1078 1.1078 0.9957
0.8942 0.8942 0.5720 0.5720 0.3489 0.3780 0.7735 0.7735 0.6434 0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37173.31965758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38847577
PAW double counting = 34905.58694916 -34236.07263056
entropy T*S EENTRO = -0.04086007
eigenvalues EBANDS = -2585.69282750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04650939 eV
energy without entropy = -444.00564932 energy(sigma->0) = -444.03288937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2258088E-03 (-0.5090117E-05)
number of electron 326.0000001 magnetization
augmentation part 9.1624399 magnetization
Broyden mixing:
rms(total) = 0.44335E-02 rms(broyden)= 0.43952E-02
rms(prec ) = 0.48396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
5.6816 2.8755 2.4009 1.6316 1.6316 1.3069 1.3069 1.1198 1.1198 0.5720
0.5720 0.3489 0.3780 0.7827 0.7827 0.8435 0.8435 0.8003 0.8003 0.6423
0.6423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37173.36875959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38775440
PAW double counting = 34906.79855820 -34237.28355876
entropy T*S EENTRO = -0.03980559
eigenvalues EBANDS = -2585.64496524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04673520 eV
energy without entropy = -444.00692961 energy(sigma->0) = -444.03346667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.4993754E-04 (-0.1199527E-05)
number of electron 326.0000001 magnetization
augmentation part 9.1649010 magnetization
Broyden mixing:
rms(total) = 0.16954E-02 rms(broyden)= 0.16378E-02
rms(prec ) = 0.17851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
6.5743 2.8453 2.3824 2.3824 1.4226 1.4226 1.0616 1.0616 1.1792 1.0248
1.0248 0.9052 0.9052 0.5720 0.5720 0.3489 0.3780 0.8731 0.7566 0.7566
0.6401 0.6401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37173.36979567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38485510
PAW double counting = 34904.28723197 -34234.77093515
entropy T*S EENTRO = -0.04068228
eigenvalues EBANDS = -2585.64150049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04678514 eV
energy without entropy = -444.00610285 energy(sigma->0) = -444.03322437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.5459535E-04 (-0.1097161E-05)
number of electron 326.0000001 magnetization
augmentation part 9.1640292 magnetization
Broyden mixing:
rms(total) = 0.94361E-03 rms(broyden)= 0.93177E-03
rms(prec ) = 0.10421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
6.8342 2.8991 2.4627 2.4627 1.4545 1.4545 1.3986 1.0824 1.0824 0.9754
0.9754 0.5720 0.5720 0.3489 0.3780 0.8203 0.8203 0.8658 0.8658 0.7334
0.7334 0.6389 0.6389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37173.37048950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38415865
PAW double counting = 34904.27150436 -34234.75443306
entropy T*S EENTRO = -0.04032567
eigenvalues EBANDS = -2585.64129590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04683973 eV
energy without entropy = -444.00651406 energy(sigma->0) = -444.03339784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2140942E-04 (-0.4544160E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1642865 magnetization
Broyden mixing:
rms(total) = 0.36724E-03 rms(broyden)= 0.36379E-03
rms(prec ) = 0.39990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
7.1045 2.8285 2.5653 2.5653 1.5204 1.5204 1.5059 1.0460 1.0460 0.9673
0.9673 0.9286 0.9286 1.0247 0.5720 0.5720 0.3489 0.3780 0.8329 0.8329
0.7364 0.7364 0.6373 0.6373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37173.38496140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38418982
PAW double counting = 34904.31994242 -34234.80279997
entropy T*S EENTRO = -0.04044382
eigenvalues EBANDS = -2585.62682958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04686114 eV
energy without entropy = -444.00641732 energy(sigma->0) = -444.03337987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1954738E-04 (-0.1877345E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1644141 magnetization
Broyden mixing:
rms(total) = 0.25522E-03 rms(broyden)= 0.25209E-03
rms(prec ) = 0.27873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
7.2364 2.8290 2.8290 2.4138 1.5368 1.5368 1.1313 1.1313 1.3787 1.0280
1.0280 0.9580 0.9580 0.9194 0.9194 0.5720 0.5720 0.3489 0.3780 0.8620
0.8620 0.7393 0.7393 0.6383 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37173.39496700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38427230
PAW double counting = 34904.43380319 -34234.91659685
entropy T*S EENTRO = -0.04048952
eigenvalues EBANDS = -2585.61694420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04688069 eV
energy without entropy = -444.00639117 energy(sigma->0) = -444.03338418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8961695E-05 (-0.1441682E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1644141 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.22216718
-Hartree energ DENC = -37173.40211692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38444697
PAW double counting = 34904.53617113 -34235.01912074
entropy T*S EENTRO = -0.04050235
eigenvalues EBANDS = -2585.60980913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04688965 eV
energy without entropy = -444.00638730 energy(sigma->0) = -444.03338887
--------------------------------------------------------------------------------------------------------
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 -89.7622 2 -89.7966 3 -89.7629 4 -89.7690 5 -89.9022
6 -89.9221 7 -89.6460 8 -90.1105 9 -89.6479 10 -90.1029
11 -90.3255 12 -89.7400 13 -89.7724 14 -89.7490 15 -89.8231
16 -89.8992 17 -89.9106 18 -89.7433 19 -90.0982 20 -89.7553
21 -90.1093 22 -89.7610 23 -89.8139 24 -89.7625 25 -89.7634
26 -90.0218 27 -89.9020 28 -89.6135 29 -90.1142 30 -89.6383
31 -90.1033 32 -89.7459 33 -89.7719 34 -89.7465 35 -89.8177
36 -89.8456 37 -89.9863 38 -89.7731 39 -90.0985 40 -89.7765
41 -90.1095 42 -90.2081 43 -76.6171 44 -76.7003 45 -76.8912
46 -76.8920 47 -76.6053 48 -76.4617 49 -76.8915 50 -76.8941
51 -76.4061 52 -76.6537 53 -76.8851 54 -76.8899 55 -76.6719
56 -76.4983 57 -76.8907 58 -76.8881 59 -39.8928 60 -40.1928
61 -40.2240 62 -39.8041 63 -40.5756 64 -40.2198 65 -40.1998
66 -40.2183 67 -39.8044 68 -40.2013 69 -40.2204 70 -39.8425
71 -40.2233 72 -40.1924 73 -37.3781 74 -67.8034 75 -80.5837
76 -80.3577 77 -80.3312 78 -81.0157 79 -79.0260 80 -78.6417
E-fermi : -0.8012 XC(G=0): -5.5508 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2384 2.00000
2 -24.8898 2.00000
3 -24.4515 2.00000
4 -24.3358 2.00000
5 -22.5738 2.00000
6 -21.6303 2.00000
7 -21.5864 2.00000
8 -21.4715 2.00000
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11 -21.0945 2.00000
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17 -20.6712 2.00000
18 -20.6566 2.00000
19 -20.5964 2.00000
20 -20.5911 2.00000
21 -20.5747 2.00000
22 -20.3110 2.00000
23 -15.8251 2.00000
24 -12.2780 2.00000
25 -11.5969 2.00000
26 -11.2829 2.00000
27 -11.2014 2.00000
28 -10.8693 2.00000
29 -10.8568 2.00000
30 -10.6469 2.00000
31 -10.5530 2.00000
32 -10.3605 2.00000
33 -10.3384 2.00000
34 -10.2345 2.00000
35 -10.2286 2.00000
36 -10.1403 2.00000
37 -10.1258 2.00000
38 -10.0041 2.00000
39 -9.9584 2.00000
40 -9.9511 2.00000
41 -9.6413 2.00000
42 -9.5992 2.00000
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44 -9.5327 2.00000
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48 -9.0786 2.00000
49 -8.9984 2.00000
50 -8.7887 2.00000
51 -8.7624 2.00000
52 -8.6148 2.00000
53 -8.5857 2.00000
54 -8.3812 2.00000
55 -8.2429 2.00000
56 -8.0632 2.00000
57 -7.9837 2.00000
58 -7.8640 2.00000
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60 -7.7068 2.00000
61 -7.6011 2.00000
62 -7.5550 2.00000
63 -7.4977 2.00000
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66 -6.9950 2.00000
67 -6.9362 2.00000
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70 -6.8115 2.00000
71 -6.7950 2.00000
72 -6.7431 2.00000
73 -6.6921 2.00000
74 -6.6317 2.00000
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76 -6.5285 2.00000
77 -6.4307 2.00000
78 -6.2806 2.00000
79 -6.2136 2.00000
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81 -5.9170 2.00000
82 -5.7732 2.00000
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84 -5.6489 2.00000
85 -5.6390 2.00000
86 -5.6220 2.00000
87 -5.5651 2.00000
88 -5.5329 2.00000
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90 -5.3998 2.00000
91 -5.2914 2.00000
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93 -5.1125 2.00000
94 -5.0304 2.00000
95 -4.9750 2.00000
96 -4.9480 2.00000
97 -4.9184 2.00000
98 -4.9148 2.00000
99 -4.8787 2.00000
100 -4.8270 2.00000
101 -4.7719 2.00000
102 -4.6754 2.00000
103 -4.6491 2.00000
104 -4.6119 2.00000
105 -4.5972 2.00000
106 -4.5680 2.00000
107 -4.5570 2.00000
108 -4.5432 2.00000
109 -4.4899 2.00000
110 -4.4443 2.00000
111 -4.4092 2.00000
112 -4.3868 2.00000
113 -4.3502 2.00000
114 -4.3214 2.00000
115 -4.3035 2.00000
116 -4.2884 2.00000
117 -4.1601 2.00000
118 -4.1208 2.00000
119 -4.0352 2.00000
120 -4.0273 2.00000
121 -3.9964 2.00000
122 -3.9708 2.00000
123 -3.9151 2.00000
124 -3.6832 2.00000
125 -3.6431 2.00000
126 -3.6369 2.00000
127 -3.6199 2.00000
128 -3.5164 2.00000
129 -3.4585 2.00000
130 -3.4052 2.00000
131 -3.3953 2.00000
132 -3.3698 2.00000
133 -3.3629 2.00000
134 -3.1448 2.00000
135 -3.1154 2.00000
136 -3.0713 2.00000
137 -2.8003 2.00000
138 -2.5623 2.00000
139 -2.5484 2.00000
140 -2.4638 2.00000
141 -2.3731 2.00000
142 -2.3170 2.00000
143 -2.2526 2.00000
144 -2.2415 2.00000
145 -2.2308 2.00000
146 -2.2067 2.00000
147 -2.1655 2.00000
148 -2.1520 2.00000
149 -2.1310 2.00000
150 -2.0827 2.00000
151 -2.0255 2.00000
152 -1.9820 2.00000
153 -1.8788 2.00000
154 -1.8632 2.00000
155 -1.7953 2.00000
156 -1.7286 2.00000
157 -1.6745 2.00000
158 -1.5657 2.00000
159 -1.4143 2.00013
160 -1.3674 2.00047
161 -1.0956 2.05777
162 -0.8906 1.67927
163 -0.7576 0.64084
164 -0.5706 -0.06917
165 0.3895 -0.00000
166 0.7115 -0.00000
167 0.7169 -0.00000
168 0.7802 -0.00000
169 0.7872 -0.00000
170 0.7913 -0.00000
171 0.9699 -0.00000
172 0.9943 -0.00000
173 1.0341 -0.00000
174 1.0800 -0.00000
175 1.1382 -0.00000
176 1.2817 -0.00000
177 1.2984 -0.00000
178 1.4489 -0.00000
179 1.6396 -0.00000
180 1.6764 -0.00000
181 1.7833 -0.00000
182 1.7893 -0.00000
183 2.1474 -0.00000
184 2.1540 -0.00000
185 2.2200 -0.00000
186 2.3034 -0.00000
187 2.3207 -0.00000
188 2.3577 -0.00000
189 2.4763 -0.00000
190 2.5202 -0.00000
191 2.5401 -0.00000
192 2.5609 -0.00000
193 2.5988 -0.00000
194 2.6283 -0.00000
195 2.6561 -0.00000
196 2.8871 -0.00000
197 2.8920 -0.00000
198 2.9509 -0.00000
199 3.0731 -0.00000
200 3.2221 -0.00000
201 3.2483 -0.00000
202 3.2528 -0.00000
203 3.2791 -0.00000
204 3.2883 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2375 2.00000
2 -24.8895 2.00000
3 -24.4508 2.00000
4 -24.3354 2.00000
5 -22.5735 2.00000
6 -21.4735 2.00000
7 -21.4704 2.00000
8 -21.4396 2.00000
9 -21.4371 2.00000
10 -21.3168 2.00000
11 -21.2761 2.00000
12 -20.8327 2.00000
13 -20.7782 2.00000
14 -20.7748 2.00000
15 -20.7631 2.00000
16 -20.7393 2.00000
17 -20.7352 2.00000
18 -20.6708 2.00000
19 -20.5901 2.00000
20 -20.5753 2.00000
21 -20.4933 2.00000
22 -20.4491 2.00000
23 -15.8244 2.00000
24 -11.7501 2.00000
25 -11.7439 2.00000
26 -11.1286 2.00000
27 -11.1078 2.00000
28 -10.9051 2.00000
29 -10.8603 2.00000
30 -10.7437 2.00000
31 -10.7348 2.00000
32 -10.6739 2.00000
33 -10.5495 2.00000
34 -10.4867 2.00000
35 -10.4392 2.00000
36 -10.2799 2.00000
37 -10.2157 2.00000
38 -10.2036 2.00000
39 -10.1734 2.00000
40 -9.6899 2.00000
41 -9.6350 2.00000
42 -9.6032 2.00000
43 -9.5068 2.00000
44 -9.4810 2.00000
45 -9.3836 2.00000
46 -9.3141 2.00000
47 -9.3103 2.00000
48 -9.2972 2.00000
49 -9.2334 2.00000
50 -8.6127 2.00000
51 -8.5854 2.00000
52 -8.5637 2.00000
53 -8.3733 2.00000
54 -8.3653 2.00000
55 -8.2882 2.00000
56 -8.1924 2.00000
57 -7.9709 2.00000
58 -7.8561 2.00000
59 -7.6873 2.00000
60 -7.4629 2.00000
61 -7.4553 2.00000
62 -7.3865 2.00000
63 -7.3629 2.00000
64 -7.2668 2.00000
65 -7.2160 2.00000
66 -7.0159 2.00000
67 -6.8558 2.00000
68 -6.8009 2.00000
69 -6.7702 2.00000
70 -6.6612 2.00000
71 -6.5937 2.00000
72 -6.5452 2.00000
73 -6.4551 2.00000
74 -6.4170 2.00000
75 -6.2835 2.00000
76 -6.0062 2.00000
77 -5.9442 2.00000
78 -5.9083 2.00000
79 -5.8575 2.00000
80 -5.8054 2.00000
81 -5.7500 2.00000
82 -5.7354 2.00000
83 -5.6471 2.00000
84 -5.6200 2.00000
85 -5.5399 2.00000
86 -5.4824 2.00000
87 -5.4136 2.00000
88 -5.3757 2.00000
89 -5.3523 2.00000
90 -5.3008 2.00000
91 -5.2908 2.00000
92 -5.2521 2.00000
93 -5.2075 2.00000
94 -5.1460 2.00000
95 -5.1066 2.00000
96 -5.0547 2.00000
97 -4.9618 2.00000
98 -4.9200 2.00000
99 -4.9020 2.00000
100 -4.8697 2.00000
101 -4.8650 2.00000
102 -4.8167 2.00000
103 -4.8061 2.00000
104 -4.7913 2.00000
105 -4.6768 2.00000
106 -4.6461 2.00000
107 -4.5956 2.00000
108 -4.5815 2.00000
109 -4.5383 2.00000
110 -4.4834 2.00000
111 -4.4581 2.00000
112 -4.4271 2.00000
113 -4.3845 2.00000
114 -4.3682 2.00000
115 -4.2563 2.00000
116 -4.2309 2.00000
117 -4.2091 2.00000
118 -4.1722 2.00000
119 -4.1191 2.00000
120 -4.0921 2.00000
121 -3.9885 2.00000
122 -3.9724 2.00000
123 -3.8885 2.00000
124 -3.8513 2.00000
125 -3.8185 2.00000
126 -3.7593 2.00000
127 -3.7461 2.00000
128 -3.7212 2.00000
129 -3.5992 2.00000
130 -3.5572 2.00000
131 -3.3721 2.00000
132 -3.3475 2.00000
133 -3.2720 2.00000
134 -3.2532 2.00000
135 -3.1806 2.00000
136 -3.1765 2.00000
137 -3.1426 2.00000
138 -3.0104 2.00000
139 -3.0029 2.00000
140 -2.9950 2.00000
141 -2.9382 2.00000
142 -2.8273 2.00000
143 -2.8160 2.00000
144 -2.7576 2.00000
145 -2.6042 2.00000
146 -2.5296 2.00000
147 -2.3090 2.00000
148 -2.2524 2.00000
149 -2.2485 2.00000
150 -2.1358 2.00000
151 -2.1303 2.00000
152 -2.0758 2.00000
153 -2.0732 2.00000
154 -1.9613 2.00000
155 -1.9588 2.00000
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157 -1.8335 2.00000
158 -1.7926 2.00000
159 -1.7642 2.00000
160 -1.7531 2.00000
161 -1.6349 2.00000
162 -1.6113 2.00000
163 -1.3971 2.00021
164 -0.7565 0.63198
165 0.4581 -0.00000
166 0.4683 -0.00000
167 0.9297 -0.00000
168 0.9363 -0.00000
169 1.6174 -0.00000
170 1.6420 -0.00000
171 1.6988 -0.00000
172 1.7042 -0.00000
173 1.7168 -0.00000
174 1.7392 -0.00000
175 1.8727 -0.00000
176 1.8773 -0.00000
177 2.0655 -0.00000
178 2.0753 -0.00000
179 2.2769 -0.00000
180 2.2958 -0.00000
181 2.3322 -0.00000
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183 2.4461 -0.00000
184 2.4523 -0.00000
185 2.4658 -0.00000
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188 2.4978 -0.00000
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191 2.7119 -0.00000
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195 3.4155 -0.00000
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198 3.5061 -0.00000
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200 3.5919 -0.00000
201 3.6009 -0.00000
202 3.6129 -0.00000
203 3.7045 -0.00000
204 3.7239 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2379 2.00000
2 -24.8892 2.00000
3 -24.4512 2.00000
4 -24.3355 2.00000
5 -22.5735 2.00000
6 -21.6145 2.00000
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10 -21.0958 2.00000
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25 -11.9952 2.00000
26 -11.3855 2.00000
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98 -4.9679 2.00000
99 -4.9473 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 28415.05387-33848.64978 27906.75248 112.68304 -87.50272 -90.82896
Hartree 32844.32508-27561.64240 31890.65112 95.49941 -98.15325 -62.47533
E(xc) -1327.86893 -1329.32044 -1327.35867 0.17030 -0.06891 -0.12714
Local -65511.15229 57135.98270-64023.59871 -223.69734 193.15530 137.85344
n-local 893.90324 907.96718 910.10794 -3.18792 3.50699 1.39317
augment -24.61932 -18.45486 -26.33686 1.85572 -1.86847 4.02004
Kinetic 4561.37358 4553.25023 4505.04291 16.26951 -10.61637 9.42389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4281102 -16.3107146 -20.1831407 -0.4072830 -1.5474316 -0.7409003
in kB -3.3731448 -12.4248042 -15.3746526 -0.3102507 -1.1787672 -0.5643862
external PRESSURE = -10.3908672 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.618E+01 -.220E-04 0.167E-02 0.746E-06
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.645E+01 -.259E-04 0.896E-03 -.526E-03
-.455E+02 -.448E+03 0.616E+01 0.681E+02 0.468E+03 -.128E+02 -.226E+02 -.208E+02 0.663E+01 -.478E-04 -.247E-02 -.644E-03
-.555E+01 -.200E+03 -.121E+02 0.382E+01 0.196E+03 -.593E+01 0.179E+01 0.400E+01 0.181E+02 -.245E-04 -.231E-02 0.309E-03
0.261E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.208E+02 0.638E+01 -.246E-04 0.436E-03 -.293E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.595E+01 -.382E-04 0.119E-02 0.799E-03
0.401E+02 -.860E+02 0.309E+02 -.452E+02 0.869E+02 -.354E+02 0.509E+01 -.931E+00 0.448E+01 0.203E-03 -.471E-03 0.129E-03
-.411E+02 0.109E+03 -.307E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.828E+00 -.466E+01 0.179E-04 0.232E-03 0.757E-04
-.417E+02 0.110E+03 0.310E+02 0.470E+02 -.111E+03 -.357E+02 -.530E+01 0.871E+00 0.469E+01 0.218E-04 0.918E-04 -.109E-03
0.416E+02 -.854E+02 -.288E+02 -.466E+02 0.864E+02 0.332E+02 0.509E+01 -.107E+01 -.441E+01 0.112E-03 -.435E-03 -.995E-04
0.496E+02 -.119E+03 -.266E+01 -.566E+02 0.125E+03 0.127E+00 0.614E+01 -.593E+01 0.238E+01 0.625E-04 -.491E-03 0.549E-04
-.416E+02 0.110E+03 -.309E+02 0.468E+02 -.110E+03 0.356E+02 -.529E+01 0.866E+00 -.469E+01 0.138E-04 0.689E-04 -.625E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.865E+00 0.464E+01 0.173E-04 0.208E-03 0.887E-04
-.346E+02 -.115E+03 0.230E+02 0.401E+02 0.120E+03 -.232E+02 -.558E+01 -.576E+01 0.114E+00 -.493E-04 -.522E-03 0.530E-04
0.372E+02 -.825E+02 0.294E+02 -.423E+02 0.835E+02 -.337E+02 0.510E+01 -.947E+00 0.439E+01 0.189E-03 -.414E-03 0.127E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.834E+00 -.467E+01 0.227E-04 0.227E-03 0.789E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.110E+03 -.357E+02 -.529E+01 0.872E+00 0.469E+01 0.174E-04 0.907E-04 -.108E-03
0.348E+02 -.851E+02 -.335E+02 -.399E+02 0.861E+02 0.379E+02 0.506E+01 -.100E+01 -.445E+01 0.114E-03 -.444E-03 -.172E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.110E+03 0.356E+02 -.530E+01 0.865E+00 -.469E+01 0.143E-05 0.659E-04 -.723E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.840E+00 0.465E+01 0.157E-04 0.206E-03 0.848E-04
0.142E+02 -.126E+03 -.181E+02 -.144E+02 0.130E+03 0.182E+02 0.876E-01 -.507E+01 -.339E-01 -.195E-03 -.117E-02 0.391E-03
0.248E+02 -.473E+03 -.350E+02 -.267E+02 0.473E+03 0.368E+02 0.186E+01 0.608E+00 -.176E+01 -.341E-03 -.428E-02 0.831E-03
-.207E+03 -.754E+03 -.632E+02 0.248E+03 0.768E+03 0.562E+02 -.415E+02 -.134E+02 0.703E+01 0.894E-04 -.323E-02 0.623E-03
-.192E+02 -.756E+03 0.342E+03 0.274E+02 0.774E+03 -.386E+03 -.824E+01 -.172E+02 0.438E+02 -.421E-03 -.411E-02 0.883E-05
0.450E+02 -.785E+03 -.333E+03 -.553E+02 0.802E+03 0.376E+03 0.104E+02 -.168E+02 -.431E+02 0.216E-03 -.301E-02 -.804E-04
0.193E+03 -.744E+03 0.456E+02 -.232E+03 0.757E+03 -.371E+02 0.391E+02 -.123E+02 -.877E+01 0.768E-04 -.352E-02 0.509E-03
0.116E+03 -.838E+03 -.168E+03 -.119E+03 0.851E+03 0.173E+03 0.406E+01 -.127E+02 -.569E+01 -.216E-02 0.139E-02 0.464E-02
-.175E+03 -.747E+03 0.256E+03 0.181E+03 0.747E+03 -.264E+03 -.573E+01 0.198E+00 0.782E+01 0.260E-02 -.231E-02 -.289E-02
-----------------------------------------------------------------------------------------------
-.694E+02 0.915E+01 0.130E+02 0.853E-13 -.796E-12 0.000E+00 0.694E+02 -.910E+01 -.130E+02 0.108E-02 -.285E-01 0.444E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50107 7.77846 0.68250 -0.001491 -0.003062 -0.000341
6.50382 9.75409 4.81769 0.005368 -0.004077 0.014571
0.75332 7.77557 2.09085 -0.000648 -0.002327 -0.000190
0.75467 9.70341 3.44533 0.004066 0.001233 -0.010898
6.55929 13.71236 4.73059 -0.015213 0.011122 0.024015
0.79420 13.60978 3.33253 0.044291 0.071880 0.015599
6.50217 11.60665 0.71195 0.040964 0.052292 -0.051920
6.47460 5.80779 4.79133 0.001887 -0.008421 0.011022
0.76138 11.60693 2.08897 0.022980 0.015362 0.032693
0.72630 5.78913 3.40276 0.002344 -0.006090 -0.011207
2.53673 16.65468 5.72617 0.401370 0.544795 0.074098
6.50414 7.79234 6.11815 -0.001630 0.001306 -0.002352
6.50671 9.71656 10.17570 -0.004503 -0.019922 0.014808
0.75594 7.80327 7.51928 0.001959 0.002455 -0.006817
0.76206 9.78034 8.80610 0.003521 0.031672 -0.012840
6.50127 13.60193 10.28844 0.067811 0.079266 -0.030502
0.75714 13.72316 8.91935 0.071413 -0.076597 0.024884
6.51422 11.75176 6.08819 0.006458 0.006584 0.031119
6.47508 5.78762 10.21551 -0.001154 -0.005168 0.016501
0.75928 11.77222 7.50638 0.005601 0.094395 0.047358
0.72794 5.81047 8.83121 0.001478 -0.014842 -0.003890
2.66936 7.77788 0.68309 0.002319 -0.001528 0.000305
2.67487 9.74666 4.81195 -0.006559 0.053169 0.029069
4.58547 7.77905 2.09019 0.000645 -0.012500 -0.001071
4.59210 9.70522 3.44530 -0.004859 -0.007772 -0.012085
2.71538 13.69873 4.71682 0.009765 -0.326790 -0.190719
4.64250 13.63855 3.34860 -0.032537 0.044572 -0.000661
2.68812 11.60630 0.72291 -0.022621 0.019462 -0.039047
2.64283 5.80156 4.78977 0.003768 -0.002645 0.007901
4.60201 11.62321 2.11230 -0.007591 0.008857 -0.003788
4.55903 5.79233 3.40253 0.001298 -0.007634 -0.011643
2.66972 7.78594 6.11730 0.005131 0.021488 -0.007551
2.67880 9.71861 10.18100 -0.002060 -0.013575 0.010019
4.58675 7.79732 7.51499 0.000507 0.004697 0.007465
4.59235 9.77218 8.80287 -0.004811 0.007983 -0.010684
2.67440 13.59318 10.30256 -0.032227 0.049398 0.032146
4.57705 13.68614 8.91316 -0.013516 -0.126045 0.077174
2.68034 11.74195 6.09703 -0.016654 0.098740 -0.005429
2.64295 5.78723 10.21679 0.003557 -0.007567 0.013745
4.59915 11.76031 7.50414 -0.014342 -0.000064 -0.002497
4.55854 5.80641 8.83137 0.004739 -0.005434 -0.011163
4.59169 16.70520 8.05055 -0.080826 0.067370 -0.033666
2.75001 15.05537 5.62755 -0.128663 -0.688215 0.140092
0.85754 14.93129 2.29043 -0.017545 -0.018982 0.037045
2.55850 4.50361 5.86498 0.005656 0.001313 -0.002534
0.64064 4.48069 2.33984 0.007403 -0.002205 0.005829
2.77644 14.91145 0.50483 -0.018714 -0.037683 -0.008260
0.96767 15.17443 8.16776 0.718320 -0.733507 0.245315
2.55727 4.48188 0.44593 0.005830 -0.003570 -0.005862
0.64300 4.52369 7.74296 0.005276 -0.007389 0.004089
6.53593 15.05323 5.69936 0.003420 -0.093663 -0.034112
4.70727 14.93796 2.28511 0.010561 -0.013528 0.022247
6.38909 4.51115 5.86839 0.005873 0.000710 -0.005574
4.47450 4.48436 2.33905 0.006789 -0.002101 0.006860
6.60654 14.92762 0.48300 -0.012442 -0.018932 -0.024614
4.55105 15.07343 8.04577 0.063358 -0.314479 0.075993
6.38993 4.48282 0.44530 0.007146 -0.003131 -0.007168
4.47343 4.51772 7.74509 0.006457 -0.003318 0.005256
0.09258 15.03292 1.63774 -0.004051 -0.023926 0.006483
7.15022 4.42583 6.51990 -0.002483 0.004186 -0.004252
1.40018 4.39007 1.68894 -0.003826 0.003986 0.003452
2.00846 15.03379 1.15130 0.034965 -0.009002 -0.022717
0.28239 15.79300 7.91770 -0.837407 0.590501 -0.149448
7.14885 4.39275 1.09725 -0.003305 0.003871 -0.004148
1.40541 4.43286 7.09395 -0.000281 0.000217 -0.000048
7.23799 15.73864 5.66338 -0.063978 0.032800 -0.056492
3.93478 15.04163 1.63942 -0.007310 -0.014110 0.031169
3.31871 4.41756 6.51711 0.000053 0.005027 -0.002819
5.23336 4.39351 1.68730 -0.002975 0.005535 0.004442
5.84307 15.03997 1.13612 -0.025102 0.020182 0.022371
3.31676 4.39211 1.09701 -0.002702 0.004884 -0.002404
5.23545 4.43039 7.09483 -0.001609 0.001633 0.002376
3.44846 18.39846 6.97475 -0.105589 -0.992372 0.088827
3.47528 17.29454 6.95483 -0.096531 0.833812 -0.025037
6.14480 17.08787 7.81731 -0.222470 0.006731 0.012832
2.78314 17.18892 4.23726 -0.101483 0.135423 0.207584
4.26845 17.23551 9.52453 0.138518 -0.026987 0.021015
0.96115 16.92607 6.00122 -0.074763 -0.002257 -0.237317
3.39344 19.89759 7.06395 0.319331 0.021706 -0.448146
4.38359 19.34938 5.64939 -0.055731 0.700799 0.074142
-----------------------------------------------------------------------------------
total drift: -0.007332 0.013863 -0.015660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0468896490 eV
energy without entropy= -444.0063873023 energy(sigma->0) = -444.03338887
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.164 1.791
6 0.710 0.923 0.151 1.783
7 0.726 0.938 0.059 1.723
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 0.630 0.960 0.488 2.077
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.711 0.922 0.151 1.784
17 0.705 0.916 0.166 1.787
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.916 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.707
25 0.723 0.934 0.063 1.719
26 0.703 0.919 0.173 1.795
27 0.711 0.920 0.152 1.782
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.711 0.924 0.151 1.786
37 0.703 0.920 0.173 1.796
38 0.725 0.915 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.148 1.770
42 0.628 0.956 0.486 2.071
43 1.236 2.988 0.005 4.230
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.243 2.959 0.010 4.212
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.236 2.979 0.005 4.221
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 0.153 0.006 0.000 0.160
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 0.151
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 0.128 0.004 0.000 0.132
74 0.962 2.254 0.007 3.223
75 1.472 3.751 0.005 5.228
76 1.474 3.748 0.006 5.228
77 1.474 3.750 0.006 5.230
78 1.471 3.757 0.005 5.233
79 1.499 3.572 0.002 5.073
80 1.501 3.556 0.002 5.059
--------------------------------------------------
tot 61.82 110.39 5.02 177.23
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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): 811.526
User time (sec): 809.630
System time (sec): 1.896
Elapsed time (sec): 811.651
Maximum memory used (kb): 1582880.
Average memory used (kb): N/A
Minor page faults: 192348
Major page faults: 0
Voluntary context switches: 8700