iterations/neb0_image03_iter43_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 17:51:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 19 2.38 3 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.64 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.35 26 2.35 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.657 0.530- 76 1.60 78 1.63 43 1.65 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 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.850 0.538 0.948- 55 1.68 7 2.36 37 2.36 17 2.37
17 0.102 0.543 0.823- 48 1.60 36 2.35 16 2.37 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.466 0.694- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 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 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 6 2.35 27 2.35 38 2.37
27 0.606 0.538 0.308- 52 1.68 26 2.35 30 2.36 5 2.37
28 0.350 0.458 0.066- 36 2.34 33 2.34 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 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.35 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.35 33 2.36 13 2.36 40 2.37
36 0.348 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.596 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.596 0.659 0.743- 77 1.60 75 1.60 56 1.64 74 1.67
43 0.355 0.593 0.523- 11 1.65 26 1.66
44 0.111 0.590 0.212- 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 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.132 0.598 0.754- 63 1.02 17 1.60
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 0.854 0.593 0.527- 66 0.99 5 1.64
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.744- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.028 0.622 0.735- 48 1.02
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.941 0.622 0.519- 51 0.99
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.726 0.652- 74 1.09
74 0.452 0.684 0.643- 73 1.09 42 1.67 11 1.67
75 0.795 0.675 0.720- 42 1.60
76 0.362 0.680 0.394- 11 1.60
77 0.562 0.680 0.880- 42 1.60
78 0.124 0.668 0.547- 11 1.63
79 0.454 0.783 0.641-
80 0.581 0.768 0.511-
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)
0.848387960 0.307087470 0.062975090
0.848998500 0.385151050 0.444975360
0.098382910 0.307013650 0.192986200
0.098733960 0.383221840 0.317742720
0.855687070 0.541222430 0.436898510
0.103754210 0.537703680 0.307710070
0.850460730 0.459018300 0.064233540
0.845131150 0.229369560 0.442208730
0.100005980 0.458663700 0.193553200
0.094989810 0.228594820 0.313861780
0.332163280 0.657247160 0.530298150
0.848831910 0.307692020 0.564519510
0.849096290 0.383655210 0.939267000
0.098962880 0.308236970 0.693849680
0.099634220 0.386631850 0.812164430
0.850141080 0.537816690 0.948396770
0.102363130 0.542798450 0.822710670
0.850216050 0.464095060 0.562910790
0.845075910 0.228543640 0.942763580
0.099165590 0.465650010 0.693661840
0.095212090 0.229374240 0.814861090
0.348422260 0.307085900 0.062999160
0.348672990 0.385594120 0.445108850
0.598377540 0.307022130 0.192906070
0.598923910 0.383225970 0.317783730
0.354622540 0.539459510 0.432962240
0.606251020 0.538395590 0.308341380
0.350147890 0.458465050 0.066040790
0.345118930 0.229195130 0.442059620
0.600963710 0.459043800 0.194162730
0.595146350 0.228711180 0.313920840
0.348717010 0.307779700 0.564115690
0.349475280 0.383701870 0.939687420
0.598626800 0.307978860 0.693685330
0.598968480 0.385941940 0.812022110
0.348349290 0.536656590 0.951637430
0.596491340 0.539224770 0.824903330
0.348856270 0.464396070 0.562933720
0.345203530 0.228497120 0.942803020
0.599399460 0.464274880 0.692218490
0.595172480 0.229297500 0.814714750
0.595613390 0.658736100 0.743197260
0.355044170 0.592656580 0.523057780
0.111278770 0.589742600 0.211880620
0.334127200 0.177853930 0.541090180
0.083790480 0.176853300 0.216001490
0.362814360 0.588625200 0.046726010
0.132346030 0.598164030 0.754442690
0.333927560 0.176900580 0.041043090
0.084135140 0.178513950 0.714493850
0.853699170 0.593475060 0.526611950
0.614089470 0.590153910 0.211888220
0.833929210 0.178095290 0.541351870
0.584105850 0.177021040 0.215956710
0.861340900 0.589644990 0.044841370
0.595448720 0.594175510 0.743744560
0.834038310 0.176940050 0.040950930
0.584034490 0.178313790 0.714747500
0.011731800 0.593238990 0.151291830
0.933183650 0.174798440 0.601505140
0.182788040 0.173380380 0.155843030
0.262807070 0.593668250 0.105957020
0.028007190 0.622028620 0.735379990
0.932995800 0.173480140 0.101164070
0.183559590 0.175035490 0.654494460
0.941066250 0.621994810 0.519484560
0.513246260 0.593843530 0.152575910
0.433312060 0.174483080 0.601269510
0.683045400 0.173559950 0.155756590
0.761812070 0.594228330 0.105016400
0.432906980 0.173484110 0.101229580
0.683345620 0.174934940 0.654647190
0.437657640 0.726309750 0.652128030
0.452075370 0.683607160 0.643422220
0.794809320 0.675132570 0.720170770
0.361551800 0.680095060 0.394410910
0.561764400 0.679876130 0.879764980
0.124127750 0.668206410 0.547112580
0.454448470 0.782822730 0.640644810
0.580735050 0.767624090 0.511400280
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)
0.84838796 0.30708747 0.06297509
0.84899850 0.38515105 0.44497536
0.09838291 0.30701365 0.19298620
0.09873396 0.38322184 0.31774272
0.85568707 0.54122243 0.43689851
0.10375421 0.53770368 0.30771007
0.85046073 0.45901830 0.06423354
0.84513115 0.22936956 0.44220873
0.10000598 0.45866370 0.19355320
0.09498981 0.22859482 0.31386178
0.33216328 0.65724716 0.53029815
0.84883191 0.30769202 0.56451951
0.84909629 0.38365521 0.93926700
0.09896288 0.30823697 0.69384968
0.09963422 0.38663185 0.81216443
0.85014108 0.53781669 0.94839677
0.10236313 0.54279845 0.82271067
0.85021605 0.46409506 0.56291079
0.84507591 0.22854364 0.94276358
0.09916559 0.46565001 0.69366184
0.09521209 0.22937424 0.81486109
0.34842226 0.30708590 0.06299916
0.34867299 0.38559412 0.44510885
0.59837754 0.30702213 0.19290607
0.59892391 0.38322597 0.31778373
0.35462254 0.53945951 0.43296224
0.60625102 0.53839559 0.30834138
0.35014789 0.45846505 0.06604079
0.34511893 0.22919513 0.44205962
0.60096371 0.45904380 0.19416273
0.59514635 0.22871118 0.31392084
0.34871701 0.30777970 0.56411569
0.34947528 0.38370187 0.93968742
0.59862680 0.30797886 0.69368533
0.59896848 0.38594194 0.81202211
0.34834929 0.53665659 0.95163743
0.59649134 0.53922477 0.82490333
0.34885627 0.46439607 0.56293372
0.34520353 0.22849712 0.94280302
0.59939946 0.46427488 0.69221849
0.59517248 0.22929750 0.81471475
0.59561339 0.65873610 0.74319726
0.35504417 0.59265658 0.52305778
0.11127877 0.58974260 0.21188062
0.33412720 0.17785393 0.54109018
0.08379048 0.17685330 0.21600149
0.36281436 0.58862520 0.04672601
0.13234603 0.59816403 0.75444269
0.33392756 0.17690058 0.04104309
0.08413514 0.17851395 0.71449385
0.85369917 0.59347506 0.52661195
0.61408947 0.59015391 0.21188822
0.83392921 0.17809529 0.54135187
0.58410585 0.17702104 0.21595671
0.86134090 0.58964499 0.04484137
0.59544872 0.59417551 0.74374456
0.83403831 0.17694005 0.04095093
0.58403449 0.17831379 0.71474750
0.01173180 0.59323899 0.15129183
0.93318365 0.17479844 0.60150514
0.18278804 0.17338038 0.15584303
0.26280707 0.59366825 0.10595702
0.02800719 0.62202862 0.73537999
0.93299580 0.17348014 0.10116407
0.18355959 0.17503549 0.65449446
0.94106625 0.62199481 0.51948456
0.51324626 0.59384353 0.15257591
0.43331206 0.17448308 0.60126951
0.68304540 0.17355995 0.15575659
0.76181207 0.59422833 0.10501640
0.43290698 0.17348411 0.10122958
0.68334562 0.17493494 0.65464719
0.43765764 0.72630975 0.65212803
0.45207537 0.68360716 0.64342222
0.79480932 0.67513257 0.72017077
0.36155180 0.68009506 0.39441091
0.56176440 0.67987613 0.87976498
0.12412775 0.66820641 0.54711258
0.45444847 0.78282273 0.64064481
0.58073505 0.76762409 0.51140028
position of ions in cartesian coordinates (Angst):
6.50128178 7.77735868 0.68247742
6.50596041 9.75441252 4.82231367
0.75391808 7.77548910 2.09144163
0.75660821 9.70555296 3.44346047
6.55721559 13.70710751 4.73478275
0.79507889 13.61799094 3.33473403
6.51716562 11.62518927 0.69611557
6.47632452 5.80905935 4.79233098
0.76635583 11.61620860 2.09758635
0.72791641 5.78943813 3.40140171
2.54540043 16.64557302 5.74697893
6.50468381 7.79266964 6.11784470
6.50670978 9.71652858 10.17908069
0.75836245 7.80647115 7.51942938
0.76350699 9.79191556 8.80163709
6.51471611 13.62085305 10.27802238
0.78441890 13.74702210 8.91592944
6.51529061 11.75376431 6.10041059
6.47590121 5.78814194 10.21697403
0.75991583 11.79314528 7.51739371
0.72961977 5.80917788 8.83086150
2.66999462 7.77731892 0.68273828
2.67191599 9.76563380 4.82376034
4.58542693 7.77570387 2.09057324
4.58961381 9.70565756 3.44390491
2.71750799 13.66245944 4.69212437
4.64576219 13.63551439 3.34157570
2.68321830 11.61117755 0.71570121
2.64468087 5.80464170 4.79071504
4.60524501 11.62583509 2.10419199
4.56066599 5.79238509 3.40204176
2.67225332 7.79489024 6.11346840
2.67806402 9.71771030 10.18363689
4.58733703 7.79993420 7.51764828
4.58995536 9.77444276 8.80009473
2.66943544 13.59147213 10.31314225
4.57097279 13.65651437 8.93969186
2.67332048 11.76138775 6.10065909
2.64532917 5.78696376 10.21740146
4.59325800 11.75831847 7.50175175
4.56086623 5.80723434 8.82927557
4.56424497 16.68328222 8.05422194
2.72073898 15.00973908 5.66851316
0.85274034 14.93593904 2.29620537
2.56045015 4.50436420 5.86393496
0.64209483 4.47902205 2.34086431
2.78028272 14.90763954 0.50638192
1.01418086 15.14922186 8.17609159
2.55892029 4.48021947 0.44479464
0.64473599 4.52108000 7.74315562
6.54198211 15.03046806 5.70703062
4.70582902 14.94635596 2.29628773
6.39048293 4.51047693 5.86677097
4.47606154 4.48327026 2.34037902
6.60054145 14.93346695 0.48595759
4.56298309 15.04820780 8.06015317
6.39131897 4.48121909 0.44379588
4.47551470 4.51601071 7.74590449
0.08990196 15.02448931 1.63958890
7.15107963 4.42698025 6.51866759
1.40072303 4.39106618 1.68891144
2.01391686 15.03536083 1.14828377
0.21462190 15.75362124 7.96950415
7.14964011 4.39359272 1.09634133
1.40663549 4.43298383 7.09292663
7.21148478 15.75276496 5.62978924
3.93305742 15.03980001 1.65350481
3.32051365 4.41899338 6.51611401
5.23424520 4.39561401 1.68797466
5.83784207 15.04954553 1.13809003
3.31740948 4.39369327 1.09705128
5.23654582 4.43043728 7.09458181
3.35381426 18.39466599 7.06728101
3.46429877 17.31317166 6.97293389
6.09070330 17.09854249 7.80467788
2.77060760 17.22422351 4.27433358
4.30485677 17.21867884 9.53424183
0.95120336 16.92312918 5.92920128
3.48248407 19.82592502 6.94283437
4.45023076 19.44100123 5.54217780
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099481E+04 (-0.1159959E+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 = 22477.52312265
-Hartree energ DENC = -36659.66981929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81841064
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01115940
eigenvalues EBANDS = -528.28945684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.48076945 eV
energy without entropy = 2099.46961005 energy(sigma->0) = 2099.47704965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239306E+04 (-0.2150466E+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 = 22477.52312265
-Hartree energ DENC = -36659.66981929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81841064
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00712418
eigenvalues EBANDS = -2767.59102763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.82483657 eV
energy without entropy = -139.83196075 energy(sigma->0) = -139.82721129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3239444E+03 (-0.3182630E+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 = 22477.52312265
-Hartree energ DENC = -36659.66981929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81841064
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03351724
eigenvalues EBANDS = -3091.49478063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.76923098 eV
energy without entropy = -463.73571374 energy(sigma->0) = -463.75805857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1286636E+02 (-0.1282221E+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 = 22477.52312265
-Hartree energ DENC = -36659.66981929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81841064
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03266499
eigenvalues EBANDS = -3104.36199615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.63559426 eV
energy without entropy = -476.60292926 energy(sigma->0) = -476.62470592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4280909E+00 (-0.4278866E+00)
number of electron 325.9999774 magnetization
augmentation part 12.3165102 magnetization
Broyden mixing:
rms(total) = 0.43332E+01 rms(broyden)= 0.43301E+01
rms(prec ) = 0.45342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -36659.66981929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81841064
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03263936
eigenvalues EBANDS = -3104.79011273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.06368520 eV
energy without entropy = -477.03104584 energy(sigma->0) = -477.05280542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2367910E+02 (-0.1476857E+02)
number of electron 325.9999838 magnetization
augmentation part 7.8905149 magnetization
Broyden mixing:
rms(total) = 0.42504E+01 rms(broyden)= 0.42482E+01
rms(prec ) = 0.46623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5186
0.5186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37050.98008951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.92013296
PAW double counting = 19983.79764257 -19315.31978611
entropy T*S EENTRO = 0.01889744
eigenvalues EBANDS = -2710.22637719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.38458299 eV
energy without entropy = -453.40348043 energy(sigma->0) = -453.39088213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1942933E+00 (-0.8299228E+01)
number of electron 325.9999806 magnetization
augmentation part 9.5969812 magnetization
Broyden mixing:
rms(total) = 0.21931E+01 rms(broyden)= 0.21898E+01
rms(prec ) = 0.23279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
1.1591 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37085.27599119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51054356
PAW double counting = 23455.66964303 -22785.32205016
entropy T*S EENTRO = -0.02472729
eigenvalues EBANDS = -2676.54129110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.57887630 eV
energy without entropy = -453.55414900 energy(sigma->0) = -453.57063387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6418976E+01 (-0.9929611E+00)
number of electron 325.9999806 magnetization
augmentation part 9.6262961 magnetization
Broyden mixing:
rms(total) = 0.13635E+01 rms(broyden)= 0.13633E+01
rms(prec ) = 0.14973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
0.3921 0.9533 1.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37134.13255090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33309504
PAW double counting = 29069.42258122 -28400.03912133
entropy T*S EENTRO = -0.01504136
eigenvalues EBANDS = -2625.13385970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15990017 eV
energy without entropy = -447.14485881 energy(sigma->0) = -447.15488638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2184996E+00 (-0.2278002E+01)
number of electron 325.9999788 magnetization
augmentation part 8.8352091 magnetization
Broyden mixing:
rms(total) = 0.11984E+01 rms(broyden)= 0.11876E+01
rms(prec ) = 0.12526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8765
1.9729 0.9647 0.3847 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37161.66084275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62822582
PAW double counting = 34936.13609355 -34267.79407255
entropy T*S EENTRO = 0.02354749
eigenvalues EBANDS = -2602.67934897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.94140056 eV
energy without entropy = -446.96494804 energy(sigma->0) = -446.94924972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8091523E+00 (-0.3817118E+00)
number of electron 325.9999792 magnetization
augmentation part 8.7959211 magnetization
Broyden mixing:
rms(total) = 0.10818E+01 rms(broyden)= 0.10812E+01
rms(prec ) = 0.11379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
1.9038 0.9675 0.3913 0.4768 0.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37162.48978018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61806139
PAW double counting = 34982.53074059 -34313.97468477
entropy T*S EENTRO = 0.02552346
eigenvalues EBANDS = -2601.24710564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13224830 eV
energy without entropy = -446.15777176 energy(sigma->0) = -446.14075612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6613839E+00 (-0.3998385E-01)
number of electron 325.9999791 magnetization
augmentation part 8.8435144 magnetization
Broyden mixing:
rms(total) = 0.95175E+00 rms(broyden)= 0.95148E+00
rms(prec ) = 0.10095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
1.5842 1.2219 1.2219 0.9137 0.4082 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37160.86110820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32638327
PAW double counting = 34565.26599581 -33896.34865356
entropy T*S EENTRO = 0.00528565
eigenvalues EBANDS = -2602.26376421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47086438 eV
energy without entropy = -445.47615003 energy(sigma->0) = -445.47262627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.6424164E+00 (-0.5022272E+00)
number of electron 325.9999808 magnetization
augmentation part 9.6581651 magnetization
Broyden mixing:
rms(total) = 0.11270E+01 rms(broyden)= 0.11150E+01
rms(prec ) = 0.12391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
2.2751 0.8420 0.8420 0.9989 0.9989 0.3781 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37164.49757675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40240307
PAW double counting = 33384.33748725 -32714.51757128
entropy T*S EENTRO = -0.00285343
eigenvalues EBANDS = -2597.95533366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82844796 eV
energy without entropy = -444.82559453 energy(sigma->0) = -444.82749682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.4401793E+00 (-0.1235115E+00)
number of electron 325.9999791 magnetization
augmentation part 8.9429606 magnetization
Broyden mixing:
rms(total) = 0.58249E+00 rms(broyden)= 0.56566E+00
rms(prec ) = 0.61648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
2.3570 0.9571 0.9571 0.8225 0.8225 0.4008 0.4008 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37167.22003429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07667307
PAW double counting = 34742.44931020 -34072.96328858
entropy T*S EENTRO = 0.00545847
eigenvalues EBANDS = -2596.14138439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38826866 eV
energy without entropy = -444.39372713 energy(sigma->0) = -444.39008815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3177088E+00 (-0.2695315E-01)
number of electron 325.9999794 magnetization
augmentation part 9.0265484 magnetization
Broyden mixing:
rms(total) = 0.28532E+00 rms(broyden)= 0.28526E+00
rms(prec ) = 0.31174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
2.3676 1.2546 1.2546 0.9859 0.5738 0.5738 0.6801 0.3765 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37170.76150070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02945127
PAW double counting = 34665.06136337 -33995.49800154
entropy T*S EENTRO = -0.02931563
eigenvalues EBANDS = -2592.27755353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07055991 eV
energy without entropy = -444.04124427 energy(sigma->0) = -444.06078803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3634357E-01 (-0.4152196E-01)
number of electron 325.9999797 magnetization
augmentation part 9.2032231 magnetization
Broyden mixing:
rms(total) = 0.15066E+00 rms(broyden)= 0.14600E+00
rms(prec ) = 0.15596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
2.4170 1.6833 1.6833 1.0002 1.0002 0.7570 0.5647 0.5647 0.3781 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37174.17508896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97632940
PAW double counting = 34693.70378566 -34024.06812593
entropy T*S EENTRO = -0.04917292
eigenvalues EBANDS = -2588.82694045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03421633 eV
energy without entropy = -443.98504342 energy(sigma->0) = -444.01782536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3607919E-01 (-0.3672619E-02)
number of electron 325.9999796 magnetization
augmentation part 9.1644115 magnetization
Broyden mixing:
rms(total) = 0.59287E-01 rms(broyden)= 0.59249E-01
rms(prec ) = 0.64502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.5945 1.4915 1.4915 1.1235 1.1235 0.9206 0.8112 0.5556 0.5556 0.3779
0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37180.68679655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21526580
PAW double counting = 34904.72644196 -34235.15108536
entropy T*S EENTRO = -0.03968917
eigenvalues EBANDS = -2582.53942906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07029552 eV
energy without entropy = -444.03060635 energy(sigma->0) = -444.05706580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2041427E-01 (-0.1477153E-02)
number of electron 325.9999799 magnetization
augmentation part 9.2604275 magnetization
Broyden mixing:
rms(total) = 0.25574E+00 rms(broyden)= 0.25454E+00
rms(prec ) = 0.28248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0104
2.4408 2.1480 1.2108 1.2108 1.0903 1.0903 0.5743 0.5743 0.3798 0.3798
0.5131 0.5131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37182.81194206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26868180
PAW double counting = 34937.71675662 -34268.12662668
entropy T*S EENTRO = -0.06706770
eigenvalues EBANDS = -2580.47550863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09070980 eV
energy without entropy = -444.02364210 energy(sigma->0) = -444.06835390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3336367E-01 (-0.5050810E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1893323 magnetization
Broyden mixing:
rms(total) = 0.92879E-01 rms(broyden)= 0.91899E-01
rms(prec ) = 0.10146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.4821 1.9424 1.9424 1.1810 1.1810 0.9118 0.9118 0.6016 0.6016 0.6074
0.6074 0.3785 0.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37182.66360195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29132389
PAW double counting = 34935.27716888 -34265.69396711
entropy T*S EENTRO = -0.04824257
eigenvalues EBANDS = -2580.62502412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05734613 eV
energy without entropy = -444.00910356 energy(sigma->0) = -444.04126527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1023146E-01 (-0.6561811E-03)
number of electron 325.9999796 magnetization
augmentation part 9.1339809 magnetization
Broyden mixing:
rms(total) = 0.44075E-01 rms(broyden)= 0.41206E-01
rms(prec ) = 0.45004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.6545 2.6545 1.4298 1.4298 1.1114 1.1114 1.1003 0.8155 0.5981 0.5981
0.5961 0.5961 0.3785 0.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37183.39273394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34497584
PAW double counting = 34970.84848235 -34301.29342964
entropy T*S EENTRO = -0.02723717
eigenvalues EBANDS = -2579.95263189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06757759 eV
energy without entropy = -444.04034042 energy(sigma->0) = -444.05849853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.6256934E-02 (-0.1948741E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1581101 magnetization
Broyden mixing:
rms(total) = 0.24702E-01 rms(broyden)= 0.24468E-01
rms(prec ) = 0.27292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
2.7950 2.3125 1.6251 1.6251 1.1752 1.1752 0.9579 0.8153 0.8153 0.6001
0.6001 0.5978 0.5978 0.3785 0.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37184.75600742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36626475
PAW double counting = 34970.42010806 -34300.86413551
entropy T*S EENTRO = -0.03787012
eigenvalues EBANDS = -2578.60719115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07383453 eV
energy without entropy = -444.03596441 energy(sigma->0) = -444.06121115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1291549E-03 (-0.5574074E-04)
number of electron 325.9999796 magnetization
augmentation part 9.1420809 magnetization
Broyden mixing:
rms(total) = 0.16959E-01 rms(broyden)= 0.16595E-01
rms(prec ) = 0.18384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
2.8905 2.3770 1.5596 1.5596 1.2112 1.2112 1.0318 0.8990 0.8990 0.5974
0.5974 0.7273 0.3785 0.3785 0.5681 0.5681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37184.83292211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37699417
PAW double counting = 34981.24678696 -34311.69808109
entropy T*S EENTRO = -0.03106906
eigenvalues EBANDS = -2578.54066940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07396368 eV
energy without entropy = -444.04289462 energy(sigma->0) = -444.06360733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1157968E-02 (-0.3751631E-04)
number of electron 325.9999796 magnetization
augmentation part 9.1505872 magnetization
Broyden mixing:
rms(total) = 0.58958E-02 rms(broyden)= 0.56945E-02
rms(prec ) = 0.67902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
2.6019 2.3960 2.3960 1.3789 1.3789 1.2203 1.2203 0.8476 0.8476 0.8786
0.8786 0.5981 0.5981 0.3785 0.3785 0.5777 0.5777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37185.41123359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38096161
PAW double counting = 34982.29603359 -34312.75431044
entropy T*S EENTRO = -0.03460031
eigenvalues EBANDS = -2577.95696935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07512165 eV
energy without entropy = -444.04052134 energy(sigma->0) = -444.06358821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1430855E-02 (-0.2376764E-04)
number of electron 325.9999796 magnetization
augmentation part 9.1482705 magnetization
Broyden mixing:
rms(total) = 0.30523E-02 rms(broyden)= 0.30129E-02
rms(prec ) = 0.36317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
3.2502 2.9167 2.1970 1.3390 1.3390 1.2466 1.2466 1.3234 0.8611 0.8611
0.8511 0.8511 0.5979 0.5979 0.3785 0.3785 0.5740 0.5740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37185.92116601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38650704
PAW double counting = 34980.99962756 -34311.46401149
entropy T*S EENTRO = -0.03332385
eigenvalues EBANDS = -2577.44918261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07655250 eV
energy without entropy = -444.04322865 energy(sigma->0) = -444.06544455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1027452E-02 (-0.1972788E-04)
number of electron 325.9999796 magnetization
augmentation part 9.1506710 magnetization
Broyden mixing:
rms(total) = 0.55224E-02 rms(broyden)= 0.55002E-02
rms(prec ) = 0.60606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
4.2487 2.6957 2.5228 1.4566 1.4566 1.1295 1.1295 1.0781 1.0781 0.9097
0.9097 0.9175 0.5979 0.5979 0.3785 0.3785 0.7344 0.5759 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37186.63010422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39643166
PAW double counting = 34984.33407162 -34314.80171330
entropy T*S EENTRO = -0.03426003
eigenvalues EBANDS = -2576.74700253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07757996 eV
energy without entropy = -444.04331992 energy(sigma->0) = -444.06615995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3359569E-03 (-0.6826178E-05)
number of electron 325.9999796 magnetization
augmentation part 9.1467326 magnetization
Broyden mixing:
rms(total) = 0.42558E-02 rms(broyden)= 0.41788E-02
rms(prec ) = 0.46219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
4.5441 2.7880 2.4158 1.6082 1.6082 1.1467 1.1467 1.2723 1.0921 1.0921
0.5980 0.5980 0.8858 0.8858 0.7941 0.7941 0.3785 0.3785 0.5757 0.5757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37186.94512255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40317748
PAW double counting = 34990.88394913 -34321.35444762
entropy T*S EENTRO = -0.03280418
eigenvalues EBANDS = -2576.43766503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07791591 eV
energy without entropy = -444.04511173 energy(sigma->0) = -444.06698119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1713191E-03 (-0.4834612E-05)
number of electron 325.9999796 magnetization
augmentation part 9.1474773 magnetization
Broyden mixing:
rms(total) = 0.27154E-02 rms(broyden)= 0.27145E-02
rms(prec ) = 0.29235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
4.9575 3.0475 2.2010 1.9722 1.5052 1.5052 1.1085 1.1085 1.1972 1.1972
0.5980 0.5980 0.9322 0.9322 0.3785 0.3785 0.5756 0.5756 0.8123 0.8123
0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37187.06281175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40133348
PAW double counting = 34991.75036187 -34322.21873450
entropy T*S EENTRO = -0.03318221
eigenvalues EBANDS = -2576.32005098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07808723 eV
energy without entropy = -444.04490502 energy(sigma->0) = -444.06702650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1080316E-03 (-0.2484942E-05)
number of electron 325.9999796 magnetization
augmentation part 9.1500887 magnetization
Broyden mixing:
rms(total) = 0.39212E-02 rms(broyden)= 0.38696E-02
rms(prec ) = 0.43134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
6.0136 2.5720 2.5720 2.5652 1.3647 1.3647 1.0799 1.0799 1.2694 1.2694
0.9705 0.9705 0.5980 0.5980 0.3785 0.3785 0.8646 0.8646 0.7685 0.7685
0.5755 0.5755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37187.14004270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39843047
PAW double counting = 34990.05359202 -34320.51870345
entropy T*S EENTRO = -0.03426014
eigenvalues EBANDS = -2576.24220833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07819526 eV
energy without entropy = -444.04393513 energy(sigma->0) = -444.06677522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1982014E-04 (-0.5668672E-06)
number of electron 325.9999796 magnetization
augmentation part 9.1499030 magnetization
Broyden mixing:
rms(total) = 0.33402E-02 rms(broyden)= 0.33395E-02
rms(prec ) = 0.37283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
6.4218 2.7121 2.7121 2.7049 1.5444 1.5444 1.1032 1.1032 1.0426 1.0426
1.2146 1.2146 0.5980 0.5980 0.3785 0.3785 0.8963 0.8963 0.5756 0.5756
0.8249 0.8249 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37187.17653614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39843881
PAW double counting = 34989.76795915 -34320.23285805
entropy T*S EENTRO = -0.03416180
eigenvalues EBANDS = -2576.20605391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07821508 eV
energy without entropy = -444.04405328 energy(sigma->0) = -444.06682782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3941357E-04 (-0.5340281E-06)
number of electron 325.9999796 magnetization
augmentation part 9.1504094 magnetization
Broyden mixing:
rms(total) = 0.42251E-02 rms(broyden)= 0.42240E-02
rms(prec ) = 0.46927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
6.9741 2.9169 2.4366 2.2149 2.2149 1.4626 1.4626 1.1056 1.1056 1.0823
1.0823 0.5980 0.5980 1.0356 1.0356 0.3785 0.3785 0.5756 0.5756 0.8634
0.8634 0.8105 0.7828 0.7828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37187.18180418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39639003
PAW double counting = 34987.24290920 -34317.70690571
entropy T*S EENTRO = -0.03429747
eigenvalues EBANDS = -2576.19954322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07825450 eV
energy without entropy = -444.04395703 energy(sigma->0) = -444.06682201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4418926E-05 (-0.2552846E-06)
number of electron 325.9999796 magnetization
augmentation part 9.1504094 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.52312265
-Hartree energ DENC = -37187.19061775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39729524
PAW double counting = 34987.44039111 -34317.90467863
entropy T*S EENTRO = -0.03359165
eigenvalues EBANDS = -2576.19205410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07825892 eV
energy without entropy = -444.04466727 energy(sigma->0) = -444.06706170
--------------------------------------------------------------------------------------------------------
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 -89.7073 2 -89.7303 3 -89.7047 4 -89.7031 5 -89.8239
6 -89.8381 7 -89.5637 8 -90.0454 9 -89.5600 10 -90.0411
11 -90.3546 12 -89.6677 13 -89.7079 14 -89.6786 15 -89.7566
16 -89.8228 17 -89.7903 18 -89.6757 19 -90.0384 20 -89.6825
21 -90.0485 22 -89.7011 23 -89.7407 24 -89.7042 25 -89.7066
26 -89.9330 27 -89.8299 28 -89.5332 29 -90.0513 30 -89.5668
31 -90.0377 32 -89.6740 33 -89.7060 34 -89.6750 35 -89.7469
36 -89.7488 37 -89.9044 38 -89.6975 39 -90.0361 40 -89.7060
41 -90.0462 42 -90.2051 43 -76.4196 44 -76.6669 45 -76.8371
46 -76.8398 47 -76.6110 48 -76.6141 49 -76.8386 50 -76.8375
51 -76.3927 52 -76.6373 53 -76.8292 54 -76.8363 55 -76.6470
56 -76.4403 57 -76.8400 58 -76.8327 59 -39.8685 60 -40.1419
61 -40.1759 62 -39.8504 63 -40.0262 64 -40.1738 65 -40.1424
66 -40.1218 67 -39.8253 68 -40.1493 69 -40.1736 70 -39.8282
71 -40.1747 72 -40.1410 73 -37.6942 74 -67.9819 75 -80.6188
76 -80.3247 77 -80.3780 78 -80.8868 79 -79.4506 80 -78.8958
E-fermi : -0.7277 XC(G=0): -5.5523 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1365 2.00000
2 -24.9975 2.00000
3 -24.3874 2.00000
4 -24.3795 2.00000
5 -23.1243 2.00000
6 -21.5758 2.00000
7 -21.5330 2.00000
8 -21.4640 2.00000
9 -21.0466 2.00000
10 -21.0457 2.00000
11 -21.0410 2.00000
12 -21.0375 2.00000
13 -20.8908 2.00000
14 -20.8719 2.00000
15 -20.8665 2.00000
16 -20.7396 2.00000
17 -20.6688 2.00000
18 -20.6061 2.00000
19 -20.5442 2.00000
20 -20.5269 2.00000
21 -20.4047 2.00000
22 -20.3142 2.00000
23 -16.0394 2.00000
24 -12.2032 2.00000
25 -11.5332 2.00000
26 -11.2063 2.00000
27 -11.1293 2.00000
28 -10.7927 2.00000
29 -10.7831 2.00000
30 -10.5811 2.00000
31 -10.4619 2.00000
32 -10.2885 2.00000
33 -10.2518 2.00000
34 -10.1679 2.00000
35 -10.1482 2.00000
36 -10.0609 2.00000
37 -10.0386 2.00000
38 -9.9342 2.00000
39 -9.9193 2.00000
40 -9.8901 2.00000
41 -9.5680 2.00000
42 -9.5258 2.00000
43 -9.4944 2.00000
44 -9.4832 2.00000
45 -9.3513 2.00000
46 -9.2277 2.00000
47 -9.1557 2.00000
48 -9.0194 2.00000
49 -8.9245 2.00000
50 -8.7498 2.00000
51 -8.7031 2.00000
52 -8.5694 2.00000
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55 -8.1991 2.00000
56 -7.9987 2.00000
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60 -7.6427 2.00000
61 -7.5383 2.00000
62 -7.4925 2.00000
63 -7.4305 2.00000
64 -7.4222 2.00000
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66 -6.9573 2.00000
67 -6.9202 2.00000
68 -6.8727 2.00000
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70 -6.7891 2.00000
71 -6.7548 2.00000
72 -6.7121 2.00000
73 -6.6542 2.00000
74 -6.6456 2.00000
75 -6.5980 2.00000
76 -6.5144 2.00000
77 -6.3716 2.00000
78 -6.2477 2.00000
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80 -6.1051 2.00000
81 -5.8958 2.00000
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84 -5.6472 2.00000
85 -5.5883 2.00000
86 -5.5641 2.00000
87 -5.5291 2.00000
88 -5.5141 2.00000
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90 -5.4237 2.00000
91 -5.3711 2.00000
92 -5.2632 2.00000
93 -5.2325 2.00000
94 -5.0641 2.00000
95 -5.0223 2.00000
96 -4.9292 2.00000
97 -4.8915 2.00000
98 -4.8612 2.00000
99 -4.8594 2.00000
100 -4.8103 2.00000
101 -4.7363 2.00000
102 -4.6745 2.00000
103 -4.6317 2.00000
104 -4.5920 2.00000
105 -4.5678 2.00000
106 -4.5654 2.00000
107 -4.4976 2.00000
108 -4.4910 2.00000
109 -4.4625 2.00000
110 -4.4397 2.00000
111 -4.4134 2.00000
112 -4.3553 2.00000
113 -4.3129 2.00000
114 -4.2948 2.00000
115 -4.2774 2.00000
116 -4.2421 2.00000
117 -4.1124 2.00000
118 -4.0558 2.00000
119 -3.9780 2.00000
120 -3.9760 2.00000
121 -3.9303 2.00000
122 -3.9241 2.00000
123 -3.8846 2.00000
124 -3.6327 2.00000
125 -3.5925 2.00000
126 -3.5732 2.00000
127 -3.5600 2.00000
128 -3.5461 2.00000
129 -3.4862 2.00000
130 -3.4018 2.00000
131 -3.3767 2.00000
132 -3.3457 2.00000
133 -3.3261 2.00000
134 -3.3071 2.00000
135 -3.1887 2.00000
136 -3.0279 2.00000
137 -3.0052 2.00000
138 -2.5128 2.00000
139 -2.4873 2.00000
140 -2.4118 2.00000
141 -2.3064 2.00000
142 -2.2713 2.00000
143 -2.1820 2.00000
144 -2.1774 2.00000
145 -2.1567 2.00000
146 -2.1340 2.00000
147 -2.1038 2.00000
148 -2.0960 2.00000
149 -2.0770 2.00000
150 -2.0275 2.00000
151 -1.9801 2.00000
152 -1.9474 2.00000
153 -1.9152 2.00000
154 -1.8152 2.00000
155 -1.7908 2.00000
156 -1.7221 2.00000
157 -1.6524 2.00000
158 -1.6097 2.00000
159 -1.4933 2.00000
160 -1.3006 2.00039
161 -1.0560 2.04230
162 -0.8227 1.71223
163 -0.6779 0.59290
164 -0.4927 -0.07010
165 0.4688 -0.00000
166 0.7761 -0.00000
167 0.7839 -0.00000
168 0.8551 -0.00000
169 0.8573 -0.00000
170 0.8624 -0.00000
171 1.0311 -0.00000
172 1.0587 -0.00000
173 1.0908 -0.00000
174 1.1448 -0.00000
175 1.1979 -0.00000
176 1.3511 -0.00000
177 1.3693 -0.00000
178 1.5176 -0.00000
179 1.6927 -0.00000
180 1.7249 -0.00000
181 1.8362 -0.00000
182 1.8411 -0.00000
183 2.2108 -0.00000
184 2.2211 -0.00000
185 2.2998 -0.00000
186 2.3671 -0.00000
187 2.3777 -0.00000
188 2.4261 -0.00000
189 2.5416 -0.00000
190 2.5917 -0.00000
191 2.6114 -0.00000
192 2.6492 -0.00000
193 2.6618 -0.00000
194 2.7025 -0.00000
195 2.7112 -0.00000
196 2.9543 -0.00000
197 2.9622 -0.00000
198 3.0289 -0.00000
199 3.1157 -0.00000
200 3.2919 -0.00000
201 3.3190 -0.00000
202 3.3354 -0.00000
203 3.3415 -0.00000
204 3.3536 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1351 2.00000
2 -24.9978 2.00000
3 -24.3866 2.00000
4 -24.3791 2.00000
5 -23.1240 2.00000
6 -21.4186 2.00000
7 -21.4172 2.00000
8 -21.3860 2.00000
9 -21.3844 2.00000
10 -21.2976 2.00000
11 -21.2853 2.00000
12 -20.8674 2.00000
13 -20.7386 2.00000
14 -20.7264 2.00000
15 -20.7251 2.00000
16 -20.6857 2.00000
17 -20.6832 2.00000
18 -20.6719 2.00000
19 -20.5307 2.00000
20 -20.4910 2.00000
21 -20.4730 2.00000
22 -20.3878 2.00000
23 -16.0388 2.00000
24 -11.6809 2.00000
25 -11.6654 2.00000
26 -11.0722 2.00000
27 -11.0352 2.00000
28 -10.8333 2.00000
29 -10.7818 2.00000
30 -10.6742 2.00000
31 -10.6583 2.00000
32 -10.5934 2.00000
33 -10.4733 2.00000
34 -10.4109 2.00000
35 -10.3582 2.00000
36 -10.1927 2.00000
37 -10.1554 2.00000
38 -10.1359 2.00000
39 -10.0850 2.00000
40 -9.6028 2.00000
41 -9.5833 2.00000
42 -9.5334 2.00000
43 -9.4581 2.00000
44 -9.4180 2.00000
45 -9.3248 2.00000
46 -9.2547 2.00000
47 -9.2510 2.00000
48 -9.2192 2.00000
49 -9.1827 2.00000
50 -8.5811 2.00000
51 -8.5286 2.00000
52 -8.5043 2.00000
53 -8.3099 2.00000
54 -8.3018 2.00000
55 -8.2300 2.00000
56 -8.1365 2.00000
57 -7.9254 2.00000
58 -7.8354 2.00000
59 -7.6421 2.00000
60 -7.4040 2.00000
61 -7.3911 2.00000
62 -7.3382 2.00000
63 -7.3321 2.00000
64 -7.2254 2.00000
65 -7.1980 2.00000
66 -6.9655 2.00000
67 -6.8875 2.00000
68 -6.7694 2.00000
69 -6.7324 2.00000
70 -6.6836 2.00000
71 -6.5632 2.00000
72 -6.4971 2.00000
73 -6.4838 2.00000
74 -6.3916 2.00000
75 -6.2253 2.00000
76 -5.9645 2.00000
77 -5.8836 2.00000
78 -5.8542 2.00000
79 -5.8299 2.00000
80 -5.7597 2.00000
81 -5.7462 2.00000
82 -5.6923 2.00000
83 -5.6423 2.00000
84 -5.5571 2.00000
85 -5.5258 2.00000
86 -5.5199 2.00000
87 -5.4483 2.00000
88 -5.3714 2.00000
89 -5.3187 2.00000
90 -5.2976 2.00000
91 -5.2564 2.00000
92 -5.2373 2.00000
93 -5.2052 2.00000
94 -5.1688 2.00000
95 -5.1119 2.00000
96 -5.0524 2.00000
97 -5.0355 2.00000
98 -4.8794 2.00000
99 -4.8622 2.00000
100 -4.8458 2.00000
101 -4.8189 2.00000
102 -4.7768 2.00000
103 -4.7619 2.00000
104 -4.7473 2.00000
105 -4.6891 2.00000
106 -4.6726 2.00000
107 -4.6021 2.00000
108 -4.5335 2.00000
109 -4.4926 2.00000
110 -4.4286 2.00000
111 -4.4125 2.00000
112 -4.3734 2.00000
113 -4.3415 2.00000
114 -4.3182 2.00000
115 -4.2199 2.00000
116 -4.2003 2.00000
117 -4.1839 2.00000
118 -4.1341 2.00000
119 -4.0874 2.00000
120 -4.0604 2.00000
121 -3.9430 2.00000
122 -3.9336 2.00000
123 -3.8218 2.00000
124 -3.8021 2.00000
125 -3.7675 2.00000
126 -3.7415 2.00000
127 -3.6971 2.00000
128 -3.6683 2.00000
129 -3.5605 2.00000
130 -3.5362 2.00000
131 -3.5002 2.00000
132 -3.3370 2.00000
133 -3.2875 2.00000
134 -3.2288 2.00000
135 -3.1938 2.00000
136 -3.1593 2.00000
137 -3.1132 2.00000
138 -3.0980 2.00000
139 -2.9529 2.00000
140 -2.9256 2.00000
141 -2.9116 2.00000
142 -2.8849 2.00000
143 -2.7544 2.00000
144 -2.7303 2.00000
145 -2.5506 2.00000
146 -2.4820 2.00000
147 -2.2711 2.00000
148 -2.1884 2.00000
149 -2.1849 2.00000
150 -2.0689 2.00000
151 -2.0668 2.00000
152 -2.0237 2.00000
153 -2.0047 2.00000
154 -1.9449 2.00000
155 -1.8948 2.00000
156 -1.8902 2.00000
157 -1.7948 2.00000
158 -1.7756 2.00000
159 -1.7495 2.00000
160 -1.7023 2.00000
161 -1.6498 2.00000
162 -1.5615 2.00000
163 -1.5454 2.00000
164 -0.6769 0.58524
165 0.5187 -0.00000
166 0.5242 -0.00000
167 0.9911 -0.00000
168 0.9943 -0.00000
169 1.6785 -0.00000
170 1.7126 -0.00000
171 1.7556 -0.00000
172 1.7641 -0.00000
173 1.7806 -0.00000
174 1.7980 -0.00000
175 1.9351 -0.00000
176 1.9422 -0.00000
177 2.1320 -0.00000
178 2.1507 -0.00000
179 2.3398 -0.00000
180 2.3514 -0.00000
181 2.4087 -0.00000
182 2.4241 -0.00000
183 2.5117 -0.00000
184 2.5238 -0.00000
185 2.5286 -0.00000
186 2.5460 -0.00000
187 2.5642 -0.00000
188 2.5705 -0.00000
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190 2.7501 -0.00000
191 2.7805 -0.00000
192 2.7961 -0.00000
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195 3.4749 -0.00000
196 3.4857 -0.00000
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198 3.5800 -0.00000
199 3.6347 -0.00000
200 3.6396 -0.00000
201 3.6605 -0.00000
202 3.6638 -0.00000
203 3.7647 -0.00000
204 3.7781 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1358 2.00000
2 -24.9970 2.00000
3 -24.3867 2.00000
4 -24.3796 2.00000
5 -23.1239 2.00000
6 -21.5581 2.00000
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8 -21.4636 2.00000
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10 -21.0454 2.00000
11 -21.0412 2.00000
12 -21.0376 2.00000
13 -20.8906 2.00000
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15 -20.8666 2.00000
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128 -3.3131 2.00000
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130 -3.2841 2.00000
131 -3.2775 2.00000
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135 -3.0129 2.00000
136 -3.0018 2.00000
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138 -2.7838 2.00000
139 -2.6744 2.00000
140 -2.6241 2.00000
141 -2.5526 2.00000
142 -2.5507 2.00000
143 -2.5109 2.00000
144 -2.4860 2.00000
145 -2.2678 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28402.28090-33871.29686 27946.47360 158.35861 -157.79336 -87.91092
Hartree 32847.16368-27591.29672 31931.20028 127.91257 -151.80282 -62.57576
E(xc) -1327.88360 -1329.41210 -1327.40774 0.14678 0.02189 -0.15966
Local -65503.24612 57185.54782-64101.58778 -299.20375 315.80029 133.29258
n-local 894.57244 909.87412 911.59129 -2.82674 1.44940 1.81565
augment -24.76250 -18.29397 -26.81266 1.42520 -1.29607 4.05316
Kinetic 4562.26304 4554.57032 4503.44166 15.11589 -8.61796 10.06955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0554975 -15.7507216 -18.5446895 0.9285685 -2.2386224 -1.4154082
in kB -3.8510616 -11.9982255 -14.1265507 0.7073438 -1.7052867 -1.0781974
external PRESSURE = -9.9919459 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.398E+02 -.847E+02 0.313E+02 -.449E+02 0.855E+02 -.358E+02 0.509E+01 -.841E+00 0.451E+01 0.394E-05 -.829E-03 0.487E-05
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.528E+01 0.815E+00 -.467E+01 -.166E-04 0.305E-03 0.904E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.853E+00 0.470E+01 -.236E-04 0.179E-03 -.110E-03
0.424E+02 -.862E+02 -.295E+02 -.476E+02 0.873E+02 0.340E+02 0.518E+01 -.112E+01 -.447E+01 -.138E-04 -.781E-03 0.515E-05
0.484E+02 -.111E+03 -.719E+01 -.522E+02 0.115E+03 0.601E+01 0.528E+01 -.429E+01 0.148E+01 -.937E-04 -.736E-03 0.564E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.849E+00 -.470E+01 -.249E-04 0.149E-03 -.101E-03
-.412E+02 0.108E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.845E+00 0.465E+01 -.246E-04 0.275E-03 0.127E-03
-.311E+02 -.118E+03 0.251E+02 0.361E+02 0.123E+03 -.255E+02 -.518E+01 -.588E+01 0.425E+00 0.514E-04 -.850E-03 0.223E-05
0.381E+02 -.821E+02 0.293E+02 -.433E+02 0.830E+02 -.338E+02 0.519E+01 -.884E+00 0.444E+01 0.319E-04 -.775E-03 0.238E-04
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.829E+00 -.467E+01 -.196E-04 0.300E-03 0.895E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.851E+00 0.471E+01 -.224E-04 0.178E-03 -.114E-03
0.350E+02 -.857E+02 -.336E+02 -.401E+02 0.867E+02 0.381E+02 0.508E+01 -.103E+01 -.447E+01 -.782E-04 -.790E-03 -.255E-04
-.416E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.530E+01 0.842E+00 -.471E+01 -.342E-04 0.147E-03 -.110E-03
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.828E+00 0.466E+01 -.315E-04 0.274E-03 0.131E-03
0.227E+02 -.127E+03 -.258E+02 -.230E+02 0.131E+03 0.261E+02 0.563E+00 -.505E+01 -.475E+00 -.350E-03 -.153E-02 0.641E-03
0.271E+02 -.476E+03 -.348E+02 -.276E+02 0.477E+03 0.352E+02 0.256E-01 -.822E+00 -.420E+00 -.545E-03 -.595E-02 0.141E-02
-.219E+03 -.756E+03 -.545E+02 0.261E+03 0.771E+03 0.468E+02 -.415E+02 -.149E+02 0.757E+01 0.110E-02 -.510E-02 0.131E-02
-.226E+02 -.753E+03 0.342E+03 0.297E+02 0.772E+03 -.385E+03 -.686E+01 -.190E+02 0.434E+02 -.114E-02 -.637E-02 -.172E-02
0.430E+02 -.788E+03 -.334E+03 -.509E+02 0.805E+03 0.378E+03 0.781E+01 -.170E+02 -.436E+02 0.381E-03 -.452E-02 0.120E-02
0.199E+03 -.742E+03 0.467E+02 -.237E+03 0.754E+03 -.414E+02 0.389E+02 -.121E+02 -.520E+01 -.775E-03 -.566E-02 0.312E-03
0.117E+03 -.844E+03 -.173E+03 -.120E+03 0.859E+03 0.179E+03 0.377E+01 -.142E+02 -.599E+01 -.438E-02 0.192E-02 0.856E-02
-.180E+03 -.733E+03 0.265E+03 0.186E+03 0.732E+03 -.274E+03 -.633E+01 0.580E+00 0.900E+01 0.317E-02 -.234E-02 -.408E-02
-----------------------------------------------------------------------------------------------
-.622E+02 0.196E+02 0.798E+01 0.568E-13 -.455E-12 0.568E-13 0.622E+02 -.195E+02 -.799E+01 -.343E-02 -.494E-01 0.847E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50128 7.77736 0.68248 0.004019 0.015774 0.025255
6.50596 9.75441 4.82231 -0.012556 0.036451 -0.031286
0.75392 7.77549 2.09144 0.004743 0.011278 -0.011456
0.75661 9.70555 3.44346 -0.000117 0.021383 0.044703
6.55722 13.70711 4.73478 0.005139 -0.265483 -0.206718
0.79508 13.61799 3.33473 -0.062531 -0.078238 0.061257
6.51717 11.62519 0.69612 -0.003402 -0.058054 0.072406
6.47632 5.80906 4.79233 -0.000857 -0.004209 -0.022693
0.76636 11.61621 2.09759 -0.037544 -0.034412 -0.072535
0.72792 5.78944 3.40140 0.004088 -0.004254 0.033213
2.54540 16.64557 5.74698 -0.123110 -0.302975 -0.273975
6.50468 7.79267 6.11784 0.005546 -0.003595 0.031732
6.50671 9.71653 10.17908 0.019043 0.056865 -0.044217
0.75836 7.80647 7.51943 0.004374 0.011890 -0.012107
0.76351 9.79192 8.80164 -0.012965 -0.032531 0.036450
6.51472 13.62085 10.27802 0.079570 -0.031039 -0.056520
0.78442 13.74702 8.91593 -0.207358 -1.624980 0.850962
6.51529 11.75376 6.10041 0.004786 -0.022138 -0.027095
6.47590 5.78814 10.21697 0.006060 -0.010669 -0.036023
0.75992 11.79315 7.51739 -0.005718 0.013301 -0.001153
0.72962 5.80918 8.83086 0.001226 0.013288 0.007339
2.66999 7.77732 0.68274 -0.007605 -0.006357 0.018269
2.67192 9.76563 4.82376 0.014759 -0.039477 -0.063991
4.58543 7.77570 2.09057 -0.004881 0.029938 -0.005444
4.58961 9.70566 3.44390 0.004793 0.048926 0.034747
2.71751 13.66246 4.69212 -0.010497 0.458800 0.275828
4.64576 13.63551 3.34158 0.051049 -0.034517 0.092189
2.68322 11.61118 0.71570 0.024662 -0.085687 0.115493
2.64468 5.80464 4.79072 -0.001336 0.014670 -0.020794
4.60525 11.62584 2.10419 0.045258 -0.021815 -0.092439
4.56067 5.79239 3.40204 -0.004275 -0.013383 0.031962
2.67225 7.79489 6.11347 -0.007336 -0.011225 0.026842
2.67806 9.71771 10.18364 -0.012689 0.011174 -0.041189
4.58734 7.79993 7.51765 -0.005029 -0.017008 -0.037262
4.58996 9.77444 8.80009 0.012520 -0.021398 0.049878
2.66944 13.59147 10.31314 0.027006 -0.085298 -0.062815
4.57097 13.65651 8.93969 0.085322 0.101167 -0.105325
2.67332 11.76139 6.10066 -0.004085 -0.147252 0.045166
2.64533 5.78696 10.21740 -0.005097 -0.002691 -0.028659
4.59326 11.75832 7.50175 0.004329 -0.011637 0.020938
4.56087 5.80723 8.82928 -0.010988 -0.004226 0.019138
4.56424 16.68328 8.05422 0.040594 -0.209616 0.204840
2.72074 15.00974 5.66851 -0.001433 -0.021585 -0.220338
0.85274 14.93594 2.29621 0.009892 0.057475 -0.052015
2.56045 4.50436 5.86393 0.005284 0.017223 0.001404
0.64209 4.47902 2.34086 0.003753 0.004785 -0.001980
2.78028 14.90764 0.50638 0.020709 0.105250 0.088806
1.01418 15.14922 8.17609 -1.527354 2.515044 -1.099084
2.55892 4.48022 0.44479 0.005172 0.002213 0.003102
0.64474 4.52108 7.74316 0.006759 0.008312 0.003315
6.54198 15.03047 5.70703 0.168385 0.432767 0.172527
4.70583 14.94636 2.29629 0.025964 0.031950 -0.008208
6.39048 4.51048 5.86677 0.002641 -0.002362 0.001033
4.47606 4.48327 2.34038 0.002750 -0.005305 -0.003491
6.60054 14.93347 0.48596 0.042883 0.079776 0.014272
4.56298 15.04821 8.06015 -0.074901 -0.099351 0.037847
6.39132 4.48122 0.44380 0.000820 -0.000123 0.005739
4.47551 4.51601 7.74590 0.005855 0.002011 0.000137
0.08990 15.02449 1.63959 -0.017627 0.014410 -0.000090
7.15108 4.42698 6.51867 0.003039 -0.002748 0.003436
1.40072 4.39107 1.68891 0.001485 -0.004064 -0.001931
2.01392 15.03536 1.14828 -0.032026 0.017991 0.033701
0.21462 15.75362 7.96950 1.432292 -0.931215 0.294682
7.14964 4.39359 1.09634 0.000534 -0.004615 0.002499
1.40664 4.43298 7.09293 -0.002942 -0.000304 0.003176
7.21148 15.75276 5.62979 -0.201237 -0.163059 -0.011536
3.93306 15.03980 1.65350 -0.027416 0.026021 -0.026024
3.32051 4.41899 6.51611 -0.000455 0.003107 0.000332
5.23425 4.39561 1.68797 0.002532 -0.006420 -0.003991
5.83784 15.04955 1.13809 -0.031203 -0.003280 0.009706
3.31741 4.39369 1.09705 0.002760 -0.005839 0.004473
5.23655 4.43044 7.09458 0.002599 -0.002149 -0.001847
3.35381 18.39467 7.06728 0.224239 -0.523818 -0.234199
3.46430 17.31317 6.97293 -0.479397 0.081118 -0.001331
6.09070 17.09854 7.80468 0.401063 0.028842 -0.149632
2.77061 17.22422 4.27433 0.189203 -0.039856 0.073092
4.30486 17.21868 9.53424 -0.121783 0.008679 0.194216
0.95120 16.92313 5.92920 0.008743 -0.049360 0.087795
3.48248 19.82593 6.94283 0.111428 0.456477 -0.191990
4.45023 19.44100 5.54218 -0.071918 0.311262 0.127487
-----------------------------------------------------------------------------------
total drift: 0.032233 0.010035 -0.001534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0782589159 eV
energy without entropy= -444.0446672691 energy(sigma->0) = -444.06706170
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.930 0.062 1.716
5 0.705 0.928 0.170 1.802
6 0.710 0.929 0.153 1.792
7 0.726 0.934 0.058 1.719
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 0.628 0.947 0.473 2.048
12 0.725 0.926 0.057 1.709
13 0.723 0.929 0.061 1.713
14 0.725 0.923 0.057 1.704
15 0.724 0.919 0.060 1.702
16 0.711 0.925 0.152 1.788
17 0.708 0.947 0.188 1.844
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.914 0.054 1.695
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.707
23 0.723 0.923 0.060 1.707
24 0.724 0.925 0.057 1.707
25 0.723 0.929 0.062 1.714
26 0.705 0.915 0.162 1.782
27 0.710 0.925 0.153 1.788
28 0.726 0.942 0.060 1.728
29 0.706 0.914 0.148 1.768
30 0.726 0.934 0.058 1.718
31 0.706 0.917 0.149 1.772
32 0.725 0.925 0.057 1.706
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.711 0.937 0.156 1.803
37 0.704 0.920 0.169 1.794
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.700
41 0.706 0.915 0.148 1.770
42 0.631 0.968 0.497 2.097
43 1.236 2.962 0.005 4.204
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.939 0.009 4.195
48 1.249 2.936 0.010 4.194
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.945 0.010 4.199
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.236 2.976 0.005 4.216
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 0.138 0.006 0.000 0.144
63 0.135 0.005 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.137 0.006 0.000 0.143
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 0.131 0.004 0.000 0.136
74 0.963 2.262 0.007 3.232
75 1.472 3.758 0.005 5.235
76 1.474 3.749 0.006 5.229
77 1.474 3.754 0.006 5.233
78 1.471 3.756 0.005 5.232
79 1.499 3.579 0.003 5.081
80 1.503 3.546 0.002 5.052
--------------------------------------------------
tot 61.82 110.41 5.04 177.26
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 790.360
User time (sec): 788.637
System time (sec): 1.724
Elapsed time (sec): 790.447
Maximum memory used (kb): 1574324.
Average memory used (kb): N/A
Minor page faults: 183865
Major page faults: 0
Voluntary context switches: 9239