./iterations/neb0_image01_iter62_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 22:03:43
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 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 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 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.35 37 2.36
17 0.099 0.541 0.823- 48 1.65 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 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 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.98 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 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 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.641- 74 1.04
74 0.467 0.684 0.635- 73 1.04 42 1.69 11 1.69
75 0.807 0.672 0.721- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.876- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.425 0.794 0.665- 80 1.62
80 0.580 0.796 0.562- 79 1.62
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)
0.847969230 0.306743020 0.063418230
0.848008530 0.385102200 0.444812400
0.097796620 0.306760890 0.193334900
0.097851310 0.383042150 0.318115570
0.853499940 0.540654260 0.435130960
0.102857200 0.537072330 0.308600430
0.850015590 0.458207420 0.064692650
0.844397360 0.228886360 0.442000420
0.098952090 0.458189110 0.193104490
0.094421380 0.228223630 0.314250920
0.344708660 0.656991450 0.521340220
0.847924020 0.307367850 0.564250330
0.849185560 0.383189650 0.939080830
0.098119790 0.307502320 0.693167590
0.098963260 0.385378760 0.812065870
0.850220820 0.536927700 0.949028640
0.098922740 0.540704360 0.822683520
0.849662440 0.463859500 0.563128850
0.844349810 0.228135930 0.942664990
0.098642600 0.464066300 0.693289430
0.094391200 0.228909780 0.814913440
0.347748980 0.306644410 0.063507970
0.348300390 0.384913720 0.444395000
0.597854450 0.306660110 0.193157090
0.598424720 0.382984470 0.317690810
0.355193980 0.538846240 0.432824350
0.605626590 0.536865330 0.307153270
0.348678090 0.457823250 0.065871950
0.344553960 0.228840030 0.441948430
0.600266550 0.457997560 0.191959670
0.594481300 0.228152870 0.314092730
0.348071160 0.307307070 0.564143780
0.348482760 0.383056710 0.939339560
0.597986390 0.307408250 0.693282940
0.598816510 0.385136850 0.812708410
0.347825220 0.536489160 0.950404320
0.597434690 0.538622270 0.824968040
0.349012030 0.463244680 0.563881890
0.344235470 0.228083180 0.942779970
0.599512800 0.463422830 0.692798430
0.594300380 0.228882490 0.815032230
0.602994120 0.657735810 0.741408480
0.361910940 0.592989620 0.517940680
0.111225970 0.589570850 0.213121100
0.333680500 0.177697460 0.541547090
0.083450740 0.176580320 0.216012390
0.360979910 0.588618260 0.046256020
0.111443160 0.596261150 0.742795520
0.333408260 0.176451310 0.041043890
0.083651600 0.177883600 0.714952620
0.843116320 0.595688510 0.517712380
0.613651490 0.588975080 0.210910840
0.833567250 0.177777550 0.541705320
0.583558600 0.176462910 0.215962370
0.861818590 0.589406780 0.044265600
0.591954230 0.593625560 0.743130830
0.833602430 0.176532230 0.041005330
0.583595070 0.177878120 0.715031970
0.011524090 0.593118080 0.152764330
0.932872430 0.174501880 0.601865220
0.182430760 0.173110780 0.155804440
0.261376790 0.593247000 0.106226640
0.013733690 0.621465720 0.740984410
0.932531770 0.173168810 0.101298970
0.182983800 0.174536840 0.654851050
0.939496880 0.620981700 0.517521170
0.512404810 0.592953020 0.151856930
0.432913260 0.174398790 0.601739670
0.682508870 0.173050800 0.155717730
0.761795060 0.593328570 0.104555670
0.432404570 0.173044910 0.101263060
0.682943000 0.174589050 0.654914160
0.457029490 0.724654780 0.640578310
0.467458660 0.683622180 0.634671170
0.806547360 0.672046090 0.720899120
0.391400200 0.680339720 0.388318890
0.562121990 0.680873520 0.875554370
0.139170160 0.670188500 0.535756480
0.425276810 0.793612050 0.664832400
0.579842480 0.796169960 0.562459230
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)
0.84796923 0.30674302 0.06341823
0.84800853 0.38510220 0.44481240
0.09779662 0.30676089 0.19333490
0.09785131 0.38304215 0.31811557
0.85349994 0.54065426 0.43513096
0.10285720 0.53707233 0.30860043
0.85001559 0.45820742 0.06469265
0.84439736 0.22888636 0.44200042
0.09895209 0.45818911 0.19310449
0.09442138 0.22822363 0.31425092
0.34470866 0.65699145 0.52134022
0.84792402 0.30736785 0.56425033
0.84918556 0.38318965 0.93908083
0.09811979 0.30750232 0.69316759
0.09896326 0.38537876 0.81206587
0.85022082 0.53692770 0.94902864
0.09892274 0.54070436 0.82268352
0.84966244 0.46385950 0.56312885
0.84434981 0.22813593 0.94266499
0.09864260 0.46406630 0.69328943
0.09439120 0.22890978 0.81491344
0.34774898 0.30664441 0.06350797
0.34830039 0.38491372 0.44439500
0.59785445 0.30666011 0.19315709
0.59842472 0.38298447 0.31769081
0.35519398 0.53884624 0.43282435
0.60562659 0.53686533 0.30715327
0.34867809 0.45782325 0.06587195
0.34455396 0.22884003 0.44194843
0.60026655 0.45799756 0.19195967
0.59448130 0.22815287 0.31409273
0.34807116 0.30730707 0.56414378
0.34848276 0.38305671 0.93933956
0.59798639 0.30740825 0.69328294
0.59881651 0.38513685 0.81270841
0.34782522 0.53648916 0.95040432
0.59743469 0.53862227 0.82496804
0.34901203 0.46324468 0.56388189
0.34423547 0.22808318 0.94277997
0.59951280 0.46342283 0.69279843
0.59430038 0.22888249 0.81503223
0.60299412 0.65773581 0.74140848
0.36191094 0.59298962 0.51794068
0.11122597 0.58957085 0.21312110
0.33368050 0.17769746 0.54154709
0.08345074 0.17658032 0.21601239
0.36097991 0.58861826 0.04625602
0.11144316 0.59626115 0.74279552
0.33340826 0.17645131 0.04104389
0.08365160 0.17788360 0.71495262
0.84311632 0.59568851 0.51771238
0.61365149 0.58897508 0.21091084
0.83356725 0.17777755 0.54170532
0.58355860 0.17646291 0.21596237
0.86181859 0.58940678 0.04426560
0.59195423 0.59362556 0.74313083
0.83360243 0.17653223 0.04100533
0.58359507 0.17787812 0.71503197
0.01152409 0.59311808 0.15276433
0.93287243 0.17450188 0.60186522
0.18243076 0.17311078 0.15580444
0.26137679 0.59324700 0.10622664
0.01373369 0.62146572 0.74098441
0.93253177 0.17316881 0.10129897
0.18298380 0.17453684 0.65485105
0.93949688 0.62098170 0.51752117
0.51240481 0.59295302 0.15185693
0.43291326 0.17439879 0.60173967
0.68250887 0.17305080 0.15571773
0.76179506 0.59332857 0.10455567
0.43240457 0.17304491 0.10126306
0.68294300 0.17458905 0.65491416
0.45702949 0.72465478 0.64057831
0.46745866 0.68362218 0.63467117
0.80654736 0.67204609 0.72089912
0.39140020 0.68033972 0.38831889
0.56212199 0.68087352 0.87555437
0.13917016 0.67018850 0.53575648
0.42527681 0.79361205 0.66483240
0.57984248 0.79616996 0.56245923
position of ions in cartesian coordinates (Angst):
6.49807301 7.76863507 0.68727985
6.49837417 9.75317534 4.82054763
0.74942528 7.76908765 2.09522058
0.74984437 9.70100210 3.44750114
6.54045539 13.69271792 4.71562735
0.78820501 13.60200124 3.34438310
6.51375447 11.60465276 0.70109107
6.47070141 5.79682173 4.79007347
0.75827976 11.60418904 2.09272357
0.72356048 5.78003730 3.40561893
2.64153693 16.63909686 5.64989951
6.49772656 7.78445964 6.11492753
6.50739386 9.70473771 10.17706312
0.75190176 7.78786526 7.51203740
0.75836536 9.76017955 8.80056897
6.51532717 13.59833832 10.28487012
0.75805485 13.69398676 8.91563520
6.51104824 11.74779847 6.10277376
6.47033703 5.77781619 10.21590559
0.75590811 11.75303593 7.51335781
0.72332920 5.79741487 8.83142883
2.66483521 7.76613766 0.68825238
2.66906072 9.74840186 4.81602416
4.58141844 7.76653528 2.09329361
4.58578847 9.69954128 3.44289791
2.72188699 13.64692764 4.69063002
4.64097712 13.59675872 3.32869985
2.67195507 11.59492319 0.71387145
2.64035145 5.79564837 4.78951004
4.59990260 11.59933780 2.08031685
4.55556965 5.77824522 3.40390458
2.66730411 7.78292032 6.11377282
2.67045824 9.70137085 10.17986704
4.58242951 7.78548282 7.51328747
4.58879080 9.75405289 8.80753234
2.66541944 13.58723176 10.29977872
4.57820177 13.64125533 8.94039314
2.67451409 11.73222741 6.11093465
2.63791083 5.77648023 10.21715166
4.59412654 11.73673928 7.50803671
4.55418324 5.79672372 8.83271618
4.62080424 16.65794867 8.03483646
2.77335972 15.01817371 5.61305781
0.85233573 14.93158926 2.30964877
2.55702704 4.50040141 5.86888662
0.63949137 4.47210850 2.34098243
2.76622515 14.90746378 0.50128852
0.85400008 15.10102914 8.04986818
2.55494084 4.46884117 0.44480331
0.64103058 4.50511563 7.74812743
6.46088467 15.08652634 5.61058367
4.70247273 14.91650067 2.28569561
6.38770919 4.50242979 5.87060140
4.47186791 4.46913495 2.34044035
6.60420204 14.92743399 0.47971782
4.53620446 15.03427966 8.05350202
6.38797878 4.47089056 0.44438542
4.47214738 4.50497684 7.74898737
0.08831025 15.02142712 1.65554676
7.14869472 4.41946951 6.52256987
1.39798516 4.38423824 1.68849323
2.00295648 15.02469217 1.15120572
0.10524264 15.73936512 8.03024071
7.14608421 4.38570792 1.09780328
1.40222316 4.42035492 7.09679109
7.19945854 15.72710673 5.60851147
3.92660930 15.01724678 1.64571303
3.31745760 4.41685864 6.52120926
5.23013372 4.38271917 1.68755353
5.83771172 15.02675803 1.13309698
3.31355946 4.38257000 1.09741411
5.23346050 4.42167720 7.09747503
3.50226268 18.35275189 6.94211370
3.58218246 17.31355206 6.87809648
6.18065307 17.02037368 7.81257120
2.99933887 17.23041982 4.20831277
4.30759702 17.24393894 9.48861035
1.06647485 16.97332799 5.80613227
3.25893872 20.09917750 7.20496158
4.44339091 20.16395964 6.09551691
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2356
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088142E+04 (-0.1160620E+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 = 21732.81251580
-Hartree energ DENC = -35916.87516744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68173507
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00383612
eigenvalues EBANDS = -537.56863546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.14163698 eV
energy without entropy = 2088.13780086 energy(sigma->0) = 2088.14035827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229405E+04 (-0.2141974E+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 = 21732.81251580
-Hartree energ DENC = -35916.87516744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68173507
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660361
eigenvalues EBANDS = -2766.97662808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26358816 eV
energy without entropy = -141.27019177 energy(sigma->0) = -141.26578937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204726E+03 (-0.3168377E+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 = 21732.81251580
-Hartree energ DENC = -35916.87516744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68173507
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00297484
eigenvalues EBANDS = -3087.43968900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.73622753 eV
energy without entropy = -461.73325269 energy(sigma->0) = -461.73523592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1355313E+02 (-0.1332384E+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 = 21732.81251580
-Hartree energ DENC = -35916.87516744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68173507
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00399073
eigenvalues EBANDS = -3100.99180647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.28936089 eV
energy without entropy = -475.28537016 energy(sigma->0) = -475.28803065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5398906E+00 (-0.5395416E+00)
number of electron 325.9999834 magnetization
augmentation part 12.3729362 magnetization
Broyden mixing:
rms(total) = 0.43501E+01 rms(broyden)= 0.43470E+01
rms(prec ) = 0.45591E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -35916.87516744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68173507
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00666213
eigenvalues EBANDS = -3101.52902570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.82925152 eV
energy without entropy = -475.82258939 energy(sigma->0) = -475.82703081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1705685E+02 (-0.2407888E+02)
number of electron 325.9999838 magnetization
augmentation part 7.8870109 magnetization
Broyden mixing:
rms(total) = 0.41087E+01 rms(broyden)= 0.41067E+01
rms(prec ) = 0.45009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36300.44819978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14825056
PAW double counting = 19959.56144891 -19291.25011589
entropy T*S EENTRO = 0.05114582
eigenvalues EBANDS = -2721.52931743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.77239780 eV
energy without entropy = -458.82354362 energy(sigma->0) = -458.78944640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8806775E+01 (-0.4151410E+01)
number of electron 325.9999870 magnetization
augmentation part 9.4051470 magnetization
Broyden mixing:
rms(total) = 0.19882E+01 rms(broyden)= 0.19857E+01
rms(prec ) = 0.20854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
1.1538 0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36342.19709202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51885486
PAW double counting = 23607.56526063 -22937.18079114
entropy T*S EENTRO = -0.02946183
eigenvalues EBANDS = -2671.33678321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.96562270 eV
energy without entropy = -449.93616087 energy(sigma->0) = -449.95580209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4508899E+01 (-0.8302445E+00)
number of electron 325.9999868 magnetization
augmentation part 9.5211306 magnetization
Broyden mixing:
rms(total) = 0.11432E+01 rms(broyden)= 0.11430E+01
rms(prec ) = 0.12456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
0.4300 0.9311 1.9986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36385.32004971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05796151
PAW double counting = 29043.28108974 -28373.64345951
entropy T*S EENTRO = -0.00790376
eigenvalues EBANDS = -2627.51875151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45672323 eV
energy without entropy = -445.44881947 energy(sigma->0) = -445.45408864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.1191751E+01 (-0.2631847E+01)
number of electron 325.9999860 magnetization
augmentation part 8.8874448 magnetization
Broyden mixing:
rms(total) = 0.10095E+01 rms(broyden)= 0.10016E+01
rms(prec ) = 0.10494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
2.0056 0.9621 0.4002 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36420.61603396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52941810
PAW double counting = 34714.03821117 -34045.49783375
entropy T*S EENTRO = 0.02723465
eigenvalues EBANDS = -2598.82386059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64847437 eV
energy without entropy = -446.67570902 energy(sigma->0) = -446.65755258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5320521E+00 (-0.1504809E+00)
number of electron 325.9999861 magnetization
augmentation part 8.8496121 magnetization
Broyden mixing:
rms(total) = 0.91092E+00 rms(broyden)= 0.91066E+00
rms(prec ) = 0.95867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
1.7652 0.9737 0.4394 0.8353 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36420.72016776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67303803
PAW double counting = 34859.35940567 -34190.62482264
entropy T*S EENTRO = 0.02878254
eigenvalues EBANDS = -2598.52704809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11642224 eV
energy without entropy = -446.14520477 energy(sigma->0) = -446.12601642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1188328E+01 (-0.1796248E+00)
number of electron 325.9999861 magnetization
augmentation part 8.9630447 magnetization
Broyden mixing:
rms(total) = 0.58022E+00 rms(broyden)= 0.57993E+00
rms(prec ) = 0.61854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
1.6669 1.6669 1.3134 0.8884 0.4484 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36414.35070743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78596696
PAW double counting = 33972.68131585 -33303.18810517
entropy T*S EENTRO = 0.00327910
eigenvalues EBANDS = -2603.55423363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92809432 eV
energy without entropy = -444.93137342 energy(sigma->0) = -444.92918735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2201699E+00 (-0.5415668E+00)
number of electron 325.9999869 magnetization
augmentation part 9.6415791 magnetization
Broyden mixing:
rms(total) = 0.11247E+01 rms(broyden)= 0.11151E+01
rms(prec ) = 0.12298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
2.3518 1.0906 1.0906 0.8339 0.8339 0.4216 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36423.57821475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79444828
PAW double counting = 33869.20763982 -33199.26300312
entropy T*S EENTRO = -0.03492481
eigenvalues EBANDS = -2594.52825981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70792438 eV
energy without entropy = -444.67299957 energy(sigma->0) = -444.69628277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1652011E+00 (-0.8938136E+00)
number of electron 325.9999863 magnetization
augmentation part 9.0108683 magnetization
Broyden mixing:
rms(total) = 0.37514E+00 rms(broyden)= 0.35501E+00
rms(prec ) = 0.39460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
2.3755 1.1452 1.1452 0.7443 0.7443 0.4551 0.5345 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36424.96947842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93180934
PAW double counting = 34685.84044473 -34016.19154400
entropy T*S EENTRO = 0.00506319
eigenvalues EBANDS = -2593.85340809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54272326 eV
energy without entropy = -444.54778644 energy(sigma->0) = -444.54441099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2224907E-01 (-0.1183107E-01)
number of electron 325.9999863 magnetization
augmentation part 8.9904458 magnetization
Broyden mixing:
rms(total) = 0.34441E+00 rms(broyden)= 0.34353E+00
rms(prec ) = 0.38453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9434
2.3425 1.1604 1.1604 0.8411 0.8411 0.6902 0.6902 0.4204 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36427.72978368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89297498
PAW double counting = 34693.58709759 -34023.93238143
entropy T*S EENTRO = 0.02085176
eigenvalues EBANDS = -2591.05362342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52047419 eV
energy without entropy = -444.54132594 energy(sigma->0) = -444.52742477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1277084E+00 (-0.2150985E-02)
number of electron 325.9999864 magnetization
augmentation part 9.1002639 magnetization
Broyden mixing:
rms(total) = 0.11682E+00 rms(broyden)= 0.11526E+00
rms(prec ) = 0.12961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0176
2.3788 1.5374 1.5374 0.9405 0.9405 0.7401 0.7401 0.6002 0.4264 0.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36432.25434256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90579084
PAW double counting = 34690.06856835 -34020.38131700
entropy T*S EENTRO = -0.02926356
eigenvalues EBANDS = -2586.39659190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39276581 eV
energy without entropy = -444.36350226 energy(sigma->0) = -444.38301129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1197101E-01 (-0.1369584E-02)
number of electron 325.9999865 magnetization
augmentation part 9.1206380 magnetization
Broyden mixing:
rms(total) = 0.80175E-01 rms(broyden)= 0.79792E-01
rms(prec ) = 0.88678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
2.5803 1.7766 1.7766 0.9911 0.9911 0.7761 0.7761 0.7100 0.7100 0.4256
0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36436.50605190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00842163
PAW double counting = 34768.40195707 -34098.74521119
entropy T*S EENTRO = -0.02788587
eigenvalues EBANDS = -2582.23035658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40473683 eV
energy without entropy = -444.37685096 energy(sigma->0) = -444.39544154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1266240E-01 (-0.1158083E-01)
number of electron 325.9999865 magnetization
augmentation part 9.1793067 magnetization
Broyden mixing:
rms(total) = 0.86988E-01 rms(broyden)= 0.85164E-01
rms(prec ) = 0.93865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.5097 2.1114 1.5305 1.5305 0.9520 0.9520 0.7964 0.7964 0.6045 0.6045
0.4252 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36443.86462447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18481947
PAW double counting = 34874.81866151 -34205.19657350
entropy T*S EENTRO = -0.02167269
eigenvalues EBANDS = -2575.03239955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41739923 eV
energy without entropy = -444.39572654 energy(sigma->0) = -444.41017500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2456455E-02 (-0.4452546E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1623176 magnetization
Broyden mixing:
rms(total) = 0.43778E-01 rms(broyden)= 0.43773E-01
rms(prec ) = 0.48573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
2.6150 1.8660 1.5466 1.5466 1.0052 1.0052 0.8003 0.8003 0.6766 0.5937
0.5937 0.4254 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36445.15516542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21244843
PAW double counting = 34884.79680021 -34215.19024411
entropy T*S EENTRO = -0.01880296
eigenvalues EBANDS = -2573.75928185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41985568 eV
energy without entropy = -444.40105272 energy(sigma->0) = -444.41358803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3023476E-03 (-0.1687360E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1529659 magnetization
Broyden mixing:
rms(total) = 0.22510E-01 rms(broyden)= 0.22423E-01
rms(prec ) = 0.25229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.5189 2.0017 1.5539 1.5539 1.3874 0.9607 0.9607 1.0532 0.7482 0.7482
0.6078 0.6078 0.4253 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36445.84372612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24137485
PAW double counting = 34900.97582525 -34231.38028402
entropy T*S EENTRO = -0.01905986
eigenvalues EBANDS = -2573.08807344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41955333 eV
energy without entropy = -444.40049347 energy(sigma->0) = -444.41320005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1265371E-02 (-0.7839136E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1429455 magnetization
Broyden mixing:
rms(total) = 0.52174E-02 rms(broyden)= 0.45746E-02
rms(prec ) = 0.55439E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.6242 2.2320 1.7115 1.7115 1.3072 1.3072 0.9444 0.8804 0.8804 0.7653
0.7653 0.6077 0.6077 0.4253 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36446.85906744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26755087
PAW double counting = 34910.21675939 -34240.62702839
entropy T*S EENTRO = -0.02031114
eigenvalues EBANDS = -2572.09311201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42081870 eV
energy without entropy = -444.40050756 energy(sigma->0) = -444.41404832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1205354E-02 (-0.3412257E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1458350 magnetization
Broyden mixing:
rms(total) = 0.89762E-02 rms(broyden)= 0.89704E-02
rms(prec ) = 0.10103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
3.1120 2.5657 1.8290 1.8290 1.2139 1.2139 0.9742 0.9742 0.8513 0.8513
0.7568 0.7568 0.6127 0.6127 0.4253 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36447.36332597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27009575
PAW double counting = 34902.96279719 -34233.36912056
entropy T*S EENTRO = -0.01984507
eigenvalues EBANDS = -2571.59701541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42202406 eV
energy without entropy = -444.40217898 energy(sigma->0) = -444.41540903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9388424E-03 (-0.1658597E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1475614 magnetization
Broyden mixing:
rms(total) = 0.11648E-01 rms(broyden)= 0.11642E-01
rms(prec ) = 0.12921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
2.9890 2.3885 1.8490 1.8490 1.4354 1.1378 1.1378 0.9430 0.9430 0.8751
0.8751 0.7674 0.7674 0.6114 0.6114 0.4253 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36448.24224492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27716327
PAW double counting = 34900.37172943 -34230.78081906
entropy T*S EENTRO = -0.01964918
eigenvalues EBANDS = -2570.72353246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42296290 eV
energy without entropy = -444.40331373 energy(sigma->0) = -444.41641318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1772614E-03 (-0.1759581E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1426562 magnetization
Broyden mixing:
rms(total) = 0.25015E-02 rms(broyden)= 0.22197E-02
rms(prec ) = 0.25733E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
2.9874 2.1929 2.0510 1.8140 1.8140 1.0672 1.0672 0.9132 0.9132 0.9609
0.9609 0.9448 0.7584 0.7584 0.6109 0.6109 0.4253 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36448.39806138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28103375
PAW double counting = 34902.26721826 -34232.68004889
entropy T*S EENTRO = -0.02058312
eigenvalues EBANDS = -2570.56708878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42314016 eV
energy without entropy = -444.40255704 energy(sigma->0) = -444.41627912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4699798E-03 (-0.6449955E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1434295 magnetization
Broyden mixing:
rms(total) = 0.22472E-02 rms(broyden)= 0.22462E-02
rms(prec ) = 0.25723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
3.3783 2.5799 2.5799 1.8128 1.8128 1.1127 1.1127 0.9992 0.9992 0.9646
0.9646 0.9958 0.7667 0.7667 0.8842 0.3362 0.4253 0.6108 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36448.83546896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28582019
PAW double counting = 34904.66759100 -34235.08110620
entropy T*S EENTRO = -0.02038348
eigenvalues EBANDS = -2570.13445271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42361014 eV
energy without entropy = -444.40322667 energy(sigma->0) = -444.41681565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.4227764E-03 (-0.6893111E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1411521 magnetization
Broyden mixing:
rms(total) = 0.33206E-02 rms(broyden)= 0.32871E-02
rms(prec ) = 0.35786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
4.1302 2.5498 1.8138 1.8138 1.9954 1.9954 0.9997 0.9997 1.0185 1.0185
0.9183 0.9183 0.8672 0.8672 0.7658 0.7658 0.3362 0.4253 0.6106 0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36449.34814999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29183832
PAW double counting = 34906.67491214 -34237.08987012
entropy T*S EENTRO = -0.02078140
eigenvalues EBANDS = -2569.62637189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42403292 eV
energy without entropy = -444.40325152 energy(sigma->0) = -444.41710579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1187199E-03 (-0.1694059E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1423721 magnetization
Broyden mixing:
rms(total) = 0.10113E-02 rms(broyden)= 0.99514E-03
rms(prec ) = 0.10519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
5.3552 2.7599 2.4227 1.8237 1.8237 1.4790 1.1038 1.1038 1.0497 1.0497
0.9385 0.9385 1.0087 1.0087 0.7638 0.7638 0.3362 0.4253 0.6105 0.6105
0.7578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36449.51478486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28977607
PAW double counting = 34904.32198011 -34234.73585430
entropy T*S EENTRO = -0.02055685
eigenvalues EBANDS = -2569.45910182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42415164 eV
energy without entropy = -444.40359479 energy(sigma->0) = -444.41729935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.5822375E-04 (-0.1997741E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1424072 magnetization
Broyden mixing:
rms(total) = 0.13177E-02 rms(broyden)= 0.13164E-02
rms(prec ) = 0.14141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
5.4389 2.7479 2.1490 2.1490 1.7736 1.7736 1.0961 1.0961 1.0632 1.0632
0.9366 0.9366 0.9271 0.9271 0.7639 0.7639 0.3362 0.4253 0.6104 0.6104
0.5970 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36449.59584259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28884767
PAW double counting = 34902.70698127 -34233.12008518
entropy T*S EENTRO = -0.02061528
eigenvalues EBANDS = -2569.37788576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42420986 eV
energy without entropy = -444.40359458 energy(sigma->0) = -444.41733810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1040505E-04 (-0.3938736E-06)
number of electron 325.9999865 magnetization
augmentation part 9.1428346 magnetization
Broyden mixing:
rms(total) = 0.71674E-03 rms(broyden)= 0.70997E-03
rms(prec ) = 0.75555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
5.7314 2.6019 2.5697 2.5697 1.7577 1.7577 1.0305 1.0305 1.1258 1.1258
0.9267 0.9267 1.0430 1.0430 0.9247 0.9247 0.7639 0.7639 0.3362 0.4253
0.6106 0.6106 0.7379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36449.60477461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28819099
PAW double counting = 34902.08540808 -34232.49791339
entropy T*S EENTRO = -0.02052885
eigenvalues EBANDS = -2569.36899249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42422027 eV
energy without entropy = -444.40369142 energy(sigma->0) = -444.41737732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.2655861E-04 (-0.1285386E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1433757 magnetization
Broyden mixing:
rms(total) = 0.14760E-02 rms(broyden)= 0.14696E-02
rms(prec ) = 0.16281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
6.1485 2.7671 2.5062 2.5062 1.7842 1.7842 1.5383 1.2040 1.2040 1.0507
1.0507 0.9262 0.9262 0.3362 0.4253 0.7641 0.7641 0.6105 0.6105 0.8464
0.8464 0.8282 0.8187 0.8187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36449.63396154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28751047
PAW double counting = 34901.59950970 -34232.01086542
entropy T*S EENTRO = -0.02043244
eigenvalues EBANDS = -2569.34039761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42424683 eV
energy without entropy = -444.40381439 energy(sigma->0) = -444.41743601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7328807E-05 (-0.2189736E-06)
number of electron 325.9999865 magnetization
augmentation part 9.1433757 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.81251580
-Hartree energ DENC = -36449.64549083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28772872
PAW double counting = 34901.69388021 -34232.10550931
entropy T*S EENTRO = -0.02051720
eigenvalues EBANDS = -2569.32873576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42425415 eV
energy without entropy = -444.40373695 energy(sigma->0) = -444.41741509
--------------------------------------------------------------------------------------------------------
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 -89.5763 2 -89.6253 3 -89.5762 4 -89.5912 5 -89.7168
6 -89.7370 7 -89.4524 8 -89.9220 9 -89.4578 10 -89.9141
11 -90.5730 12 -89.5522 13 -89.5923 14 -89.5534 15 -89.6280
16 -89.7151 17 -89.7151 18 -89.5647 19 -89.9140 20 -89.5661
21 -89.9223 22 -89.5733 23 -89.6320 24 -89.5743 25 -89.5897
26 -89.8637 27 -89.6911 28 -89.4331 29 -89.9223 30 -89.4384
31 -89.9131 32 -89.5550 33 -89.5902 34 -89.5556 35 -89.6349
36 -89.6748 37 -89.8515 38 -89.5907 39 -89.9126 40 -89.5936
41 -89.9214 42 -90.5553 43 -76.5813 44 -76.5904 45 -76.7153
46 -76.7206 47 -76.5193 48 -76.3349 49 -76.7197 50 -76.7173
51 -76.3069 52 -76.5311 53 -76.7148 54 -76.7185 55 -76.5572
56 -76.5646 57 -76.7204 58 -76.7145 59 -39.8083 60 -40.0232
61 -40.0538 62 -39.7485 63 -40.1710 64 -40.0530 65 -40.0258
66 -40.2049 67 -39.7160 68 -40.0261 69 -40.0531 70 -39.7213
71 -40.0534 72 -40.0226 73 -38.6525 74 -68.4916 75 -80.9157
76 -80.5853 77 -80.6133 78 -80.9903 79 -80.0066 80 -79.7571
E-fermi : -0.5318 XC(G=0): -5.5703 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2698 2.00000
2 -25.2166 2.00000
3 -24.6317 2.00000
4 -24.6251 2.00000
5 -24.1959 2.00000
6 -21.4561 2.00000
7 -21.4127 2.00000
8 -21.3521 2.00000
9 -20.9329 2.00000
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19 -20.5539 2.00000
20 -20.4841 2.00000
21 -20.4231 2.00000
22 -20.2140 2.00000
23 -16.5244 2.00000
24 -12.1046 2.00000
25 -11.4362 2.00000
26 -11.1152 2.00000
27 -11.0297 2.00000
28 -10.7343 2.00000
29 -10.7165 2.00000
30 -10.4801 2.00000
31 -10.4176 2.00000
32 -10.2206 2.00000
33 -10.1879 2.00000
34 -10.0810 2.00000
35 -10.0651 2.00000
36 -9.9757 2.00000
37 -9.9735 2.00000
38 -9.8321 2.00000
39 -9.8015 2.00000
40 -9.7830 2.00000
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51 -8.6185 2.00000
52 -8.4883 2.00000
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55 -8.1450 2.00000
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62 -7.4369 2.00000
63 -7.3695 2.00000
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66 -7.0557 2.00000
67 -6.9885 2.00000
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72 -6.6627 2.00000
73 -6.6016 2.00000
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76 -6.5166 2.00000
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78 -6.3370 2.00000
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80 -6.0936 2.00000
81 -6.0331 2.00000
82 -5.9351 2.00000
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84 -5.7791 2.00000
85 -5.6112 2.00000
86 -5.5792 2.00000
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95 -5.0553 2.00000
96 -4.9246 2.00000
97 -4.9117 2.00000
98 -4.8318 2.00000
99 -4.7650 2.00000
100 -4.7433 2.00000
101 -4.7423 2.00000
102 -4.7372 2.00000
103 -4.5812 2.00000
104 -4.5595 2.00000
105 -4.5048 2.00000
106 -4.4568 2.00000
107 -4.4387 2.00000
108 -4.4144 2.00000
109 -4.4093 2.00000
110 -4.3752 2.00000
111 -4.3379 2.00000
112 -4.3176 2.00000
113 -4.3113 2.00000
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115 -4.2236 2.00000
116 -4.1845 2.00000
117 -4.1545 2.00000
118 -4.1473 2.00000
119 -4.0931 2.00000
120 -3.9702 2.00000
121 -3.9345 2.00000
122 -3.9147 2.00000
123 -3.8407 2.00000
124 -3.8381 2.00000
125 -3.7605 2.00000
126 -3.5338 2.00000
127 -3.4846 2.00000
128 -3.4647 2.00000
129 -3.4564 2.00000
130 -3.3725 2.00000
131 -3.3059 2.00000
132 -3.2757 2.00000
133 -3.2269 2.00000
134 -3.2073 2.00000
135 -3.1932 2.00000
136 -2.9389 2.00000
137 -2.9005 2.00000
138 -2.5429 2.00000
139 -2.4173 2.00000
140 -2.3887 2.00000
141 -2.3144 2.00000
142 -2.3049 2.00000
143 -2.2122 2.00000
144 -2.2067 2.00000
145 -2.0831 2.00000
146 -2.0733 2.00000
147 -2.0586 2.00000
148 -2.0368 2.00000
149 -1.9936 2.00000
150 -1.9861 2.00000
151 -1.9616 2.00000
152 -1.9087 2.00000
153 -1.8554 2.00000
154 -1.8310 2.00000
155 -1.7056 2.00000
156 -1.6878 2.00000
157 -1.5429 2.00000
158 -1.5299 2.00000
159 -1.4045 2.00000
160 -1.1908 2.00003
161 -0.9960 2.00496
162 -0.7318 2.05021
163 -0.4572 0.41467
164 -0.4160 0.17911
165 0.5607 -0.00000
166 0.8875 -0.00000
167 0.8926 -0.00000
168 0.9540 -0.00000
169 0.9588 -0.00000
170 0.9630 -0.00000
171 1.1328 -0.00000
172 1.1638 -0.00000
173 1.1903 -0.00000
174 1.2505 -0.00000
175 1.2969 -0.00000
176 1.4649 -0.00000
177 1.4794 -0.00000
178 1.6275 -0.00000
179 1.7792 -0.00000
180 1.8175 -0.00000
181 1.9482 -0.00000
182 1.9513 -0.00000
183 2.3212 -0.00000
184 2.3282 -0.00000
185 2.4019 -0.00000
186 2.4781 -0.00000
187 2.4818 -0.00000
188 2.5204 -0.00000
189 2.6488 -0.00000
190 2.6972 -0.00000
191 2.7065 -0.00000
192 2.7374 -0.00000
193 2.7698 -0.00000
194 2.7799 -0.00000
195 2.7917 -0.00000
196 3.0642 -0.00000
197 3.0725 -0.00000
198 3.1474 -0.00000
199 3.2333 -0.00000
200 3.4150 -0.00000
201 3.4268 -0.00000
202 3.4313 -0.00000
203 3.4560 -0.00000
204 3.4588 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2672 2.00000
2 -25.2178 2.00000
3 -24.6311 2.00000
4 -24.6247 2.00000
5 -24.1952 2.00000
6 -21.2986 2.00000
7 -21.2973 2.00000
8 -21.2655 2.00000
9 -21.2640 2.00000
10 -21.1922 2.00000
11 -21.1677 2.00000
12 -20.9324 2.00000
13 -20.7118 2.00000
14 -20.6459 2.00000
15 -20.6043 2.00000
16 -20.6035 2.00000
17 -20.5913 2.00000
18 -20.5643 2.00000
19 -20.5631 2.00000
20 -20.5518 2.00000
21 -20.3901 2.00000
22 -20.3515 2.00000
23 -16.5239 2.00000
24 -11.5806 2.00000
25 -11.5689 2.00000
26 -10.9882 2.00000
27 -10.9394 2.00000
28 -10.7805 2.00000
29 -10.6832 2.00000
30 -10.5796 2.00000
31 -10.5629 2.00000
32 -10.5379 2.00000
33 -10.4006 2.00000
34 -10.3352 2.00000
35 -10.2586 2.00000
36 -10.1251 2.00000
37 -10.0584 2.00000
38 -10.0265 2.00000
39 -9.9877 2.00000
40 -9.6007 2.00000
41 -9.5691 2.00000
42 -9.4260 2.00000
43 -9.3701 2.00000
44 -9.2980 2.00000
45 -9.2374 2.00000
46 -9.1353 2.00000
47 -9.1325 2.00000
48 -9.0970 2.00000
49 -9.0612 2.00000
50 -8.5889 2.00000
51 -8.4568 2.00000
52 -8.4016 2.00000
53 -8.2016 2.00000
54 -8.1990 2.00000
55 -8.1146 2.00000
56 -8.0465 2.00000
57 -7.9888 2.00000
58 -7.8191 2.00000
59 -7.6092 2.00000
60 -7.3646 2.00000
61 -7.3266 2.00000
62 -7.2694 2.00000
63 -7.2642 2.00000
64 -7.1783 2.00000
65 -7.1501 2.00000
66 -7.1265 2.00000
67 -7.0058 2.00000
68 -6.9070 2.00000
69 -6.8933 2.00000
70 -6.6186 2.00000
71 -6.5976 2.00000
72 -6.5110 2.00000
73 -6.4197 2.00000
74 -6.3966 2.00000
75 -6.2944 2.00000
76 -6.1472 2.00000
77 -5.9680 2.00000
78 -5.8415 2.00000
79 -5.8117 2.00000
80 -5.7968 2.00000
81 -5.7477 2.00000
82 -5.7297 2.00000
83 -5.6482 2.00000
84 -5.6365 2.00000
85 -5.6017 2.00000
86 -5.5086 2.00000
87 -5.4397 2.00000
88 -5.4122 2.00000
89 -5.2537 2.00000
90 -5.2095 2.00000
91 -5.1969 2.00000
92 -5.1795 2.00000
93 -5.1163 2.00000
94 -5.1054 2.00000
95 -5.0986 2.00000
96 -4.9685 2.00000
97 -4.9444 2.00000
98 -4.9366 2.00000
99 -4.9000 2.00000
100 -4.8432 2.00000
101 -4.7812 2.00000
102 -4.7543 2.00000
103 -4.7292 2.00000
104 -4.6923 2.00000
105 -4.6614 2.00000
106 -4.6345 2.00000
107 -4.5686 2.00000
108 -4.5159 2.00000
109 -4.4393 2.00000
110 -4.3752 2.00000
111 -4.3539 2.00000
112 -4.3369 2.00000
113 -4.3141 2.00000
114 -4.3028 2.00000
115 -4.2481 2.00000
116 -4.2208 2.00000
117 -4.2074 2.00000
118 -4.1155 2.00000
119 -4.0857 2.00000
120 -4.0420 2.00000
121 -3.9825 2.00000
122 -3.9606 2.00000
123 -3.8552 2.00000
124 -3.8111 2.00000
125 -3.7269 2.00000
126 -3.6982 2.00000
127 -3.6505 2.00000
128 -3.6448 2.00000
129 -3.5788 2.00000
130 -3.5682 2.00000
131 -3.4441 2.00000
132 -3.4000 2.00000
133 -3.2285 2.00000
134 -3.1953 2.00000
135 -3.1098 2.00000
136 -3.0857 2.00000
137 -3.0087 2.00000
138 -3.0057 2.00000
139 -2.8510 2.00000
140 -2.8337 2.00000
141 -2.8240 2.00000
142 -2.7819 2.00000
143 -2.6660 2.00000
144 -2.6212 2.00000
145 -2.5383 2.00000
146 -2.4609 2.00000
147 -2.3946 2.00000
148 -2.3132 2.00000
149 -2.1967 2.00000
150 -2.0742 2.00000
151 -2.0714 2.00000
152 -1.9740 2.00000
153 -1.9619 2.00000
154 -1.9279 2.00000
155 -1.9162 2.00000
156 -1.7853 2.00000
157 -1.7749 2.00000
158 -1.6922 2.00000
159 -1.6676 2.00000
160 -1.6118 2.00000
161 -1.5973 2.00000
162 -1.4607 2.00000
163 -1.4458 2.00000
164 -0.4559 0.40614
165 0.6256 -0.00000
166 0.6335 -0.00000
167 1.1004 -0.00000
168 1.1021 -0.00000
169 1.8039 -0.00000
170 1.8154 -0.00000
171 1.8600 -0.00000
172 1.8672 -0.00000
173 1.8886 -0.00000
174 1.8959 -0.00000
175 2.0456 -0.00000
176 2.0515 -0.00000
177 2.2445 -0.00000
178 2.2571 -0.00000
179 2.4393 -0.00000
180 2.4495 -0.00000
181 2.5138 -0.00000
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184 2.6295 -0.00000
185 2.6371 -0.00000
186 2.6524 -0.00000
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188 2.6694 -0.00000
189 2.8580 -0.00000
190 2.8608 -0.00000
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192 2.9029 -0.00000
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200 3.7486 -0.00000
201 3.7605 -0.00000
202 3.7679 -0.00000
203 3.8748 -0.00000
204 3.8870 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2692 2.00000
2 -25.2159 2.00000
3 -24.6312 2.00000
4 -24.6250 2.00000
5 -24.1957 2.00000
6 -21.4397 2.00000
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120 -4.0505 2.00000
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122 -3.9826 2.00000
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125 -3.3900 2.00000
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127 -3.3403 2.00000
128 -3.3205 2.00000
129 -3.2074 2.00000
130 -3.1983 2.00000
131 -3.1793 2.00000
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135 -2.9030 2.00000
136 -2.8921 2.00000
137 -2.7192 2.00000
138 -2.6920 2.00000
139 -2.5892 2.00000
140 -2.5454 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 27741.54809-33140.29595 27131.49486 55.56839 -57.08557 -157.82686
Hartree 32154.32318-26873.94312 31169.16133 49.67887 -56.14914 -99.82689
E(xc) -1327.78591 -1329.45573 -1327.27302 0.03776 0.03974 -0.21764
Local -64138.59391 55735.13386-62533.73146 -114.70731 113.72887 232.47372
n-local 898.38904 907.47871 907.96122 -1.52318 0.01896 -0.04486
augment -27.45433 -17.25143 -25.04479 0.39277 0.21159 5.46948
Kinetic 4551.66198 4555.35248 4512.85501 10.39431 -1.17977 18.60698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3552060 -18.4245247 -20.0201884 -0.1583930 -0.4153271 -1.3660779
in kB -2.5558523 -14.0350143 -15.2505225 -0.1206570 -0.3163784 -1.0406197
external PRESSURE = -10.6137964 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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0.259E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.208E+02 -.608E+01 0.476E-05 0.256E-02 0.553E-03
0.403E+02 -.852E+02 0.316E+02 -.455E+02 0.861E+02 -.361E+02 0.513E+01 -.848E+00 0.452E+01 0.422E-04 -.688E-03 0.548E-05
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.809E+00 -.466E+01 0.101E-04 0.419E-03 0.209E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.529E+01 0.850E+00 0.470E+01 -.850E-05 0.275E-03 -.384E-04
0.421E+02 -.854E+02 -.289E+02 -.472E+02 0.865E+02 0.334E+02 0.512E+01 -.104E+01 -.449E+01 0.207E-04 -.656E-03 -.917E-05
0.437E+02 -.117E+03 -.170E+02 -.495E+02 0.122E+03 0.167E+02 0.592E+01 -.535E+01 0.304E+00 -.609E-04 -.799E-03 0.731E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.830E+00 -.470E+01 0.533E-05 0.264E-03 -.202E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.822E+00 0.466E+01 0.714E-05 0.409E-03 0.495E-04
-.421E+02 -.116E+03 0.182E+02 0.482E+02 0.122E+03 -.181E+02 -.601E+01 -.553E+01 -.139E+00 0.977E-04 -.790E-03 -.251E-04
0.382E+02 -.819E+02 0.300E+02 -.434E+02 0.829E+02 -.343E+02 0.517E+01 -.925E+00 0.439E+01 -.534E-04 -.632E-03 -.591E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.814E+00 -.467E+01 0.319E-05 0.419E-03 0.145E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.840E+00 0.470E+01 -.324E-05 0.273E-03 -.425E-04
0.350E+02 -.845E+02 -.330E+02 -.400E+02 0.854E+02 0.375E+02 0.506E+01 -.906E+00 -.444E+01 0.158E-04 -.660E-03 -.687E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.529E+01 0.838E+00 -.470E+01 -.280E-04 0.265E-03 -.471E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 -.166E-04 0.410E-03 0.674E-04
0.101E+02 -.141E+03 -.819E+01 -.106E+02 0.147E+03 0.859E+01 0.498E+00 -.664E+01 -.404E+00 -.955E-04 -.181E-02 0.164E-03
0.950E+01 -.489E+03 -.872E+01 -.930E+01 0.486E+03 0.859E+01 -.252E+00 0.313E+01 0.137E+00 -.552E-04 -.633E-02 0.292E-03
-.206E+03 -.747E+03 -.502E+02 0.247E+03 0.760E+03 0.433E+02 -.409E+02 -.131E+02 0.691E+01 -.292E-03 -.636E-02 0.112E-02
-.544E+02 -.772E+03 0.321E+03 0.655E+02 0.791E+03 -.364E+03 -.110E+02 -.187E+02 0.427E+02 -.198E-03 -.595E-02 -.120E-02
0.504E+02 -.779E+03 -.323E+03 -.601E+02 0.798E+03 0.366E+03 0.966E+01 -.183E+02 -.432E+02 0.355E-03 -.534E-02 0.126E-02
0.202E+03 -.745E+03 0.572E+02 -.243E+03 0.757E+03 -.523E+02 0.409E+02 -.125E+02 -.492E+01 0.398E-03 -.673E-02 -.414E-03
0.193E+03 -.696E+03 -.191E+03 -.205E+03 0.702E+03 0.203E+03 0.120E+02 -.567E+01 -.114E+02 -.791E-02 -.330E-03 0.914E-02
-.205E+03 -.676E+03 0.210E+03 0.217E+03 0.678E+03 -.221E+03 -.122E+02 -.283E+01 0.115E+02 0.716E-02 0.691E-03 -.708E-02
-----------------------------------------------------------------------------------------------
-.749E+02 0.667E+00 0.322E+00 -.142E-12 0.114E-12 0.171E-12 0.749E+02 -.637E+00 -.337E+00 0.141E-03 -.609E-01 0.328E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49807 7.76864 0.68728 0.002994 -0.001616 0.005075
6.49837 9.75318 4.82055 -0.004306 -0.006284 -0.007630
0.74943 7.76909 2.09522 -0.002404 -0.004140 -0.006516
0.74984 9.70100 3.44750 -0.001380 -0.014824 0.005766
6.54046 13.69272 4.71563 -0.006860 -0.003058 -0.014352
0.78821 13.60200 3.34438 0.013308 0.003056 0.021728
6.51375 11.60465 0.70109 -0.007952 -0.017088 0.005918
6.47070 5.79682 4.79007 0.003808 0.001973 -0.001393
0.75828 11.60419 2.09272 0.016329 -0.002423 0.001051
0.72356 5.78004 3.40562 0.002998 0.004908 0.000206
2.64154 16.63910 5.64990 -0.010113 -0.030898 -0.097526
6.49773 7.78446 6.11493 0.005853 -0.000755 0.005675
6.50739 9.70474 10.17706 0.003022 -0.017805 -0.012095
0.75190 7.78787 7.51204 -0.003056 -0.005772 -0.008099
0.75837 9.76018 8.80057 0.003024 -0.006091 0.014771
6.51533 13.59834 10.28487 0.005528 -0.003747 -0.023257
0.75805 13.69399 8.91564 0.000740 -0.094339 0.056719
6.51105 11.74780 6.10277 0.000352 0.002995 0.017352
6.47034 5.77782 10.21591 0.005577 0.010324 0.001243
0.75591 11.75304 7.51336 0.002127 0.017126 0.005470
0.72333 5.79741 8.83143 0.002169 0.001754 0.004076
2.66484 7.76614 0.68825 0.000948 -0.001700 0.007748
2.66906 9.74840 4.81602 0.001609 -0.001630 -0.011099
4.58142 7.76654 2.09329 0.003085 0.001837 -0.007220
4.58579 9.69954 3.44290 0.005521 -0.010295 0.001366
2.72189 13.64693 4.69063 0.005454 -0.053378 -0.023018
4.64098 13.59676 3.32870 -0.021743 0.008013 0.019708
2.67196 11.59492 0.71387 0.007719 0.006220 -0.010677
2.64035 5.79565 4.78951 0.000331 -0.001671 -0.002167
4.59990 11.59934 2.08032 -0.008924 0.005896 0.014698
4.55557 5.77825 3.40390 0.001980 0.003985 -0.000529
2.66730 7.78292 6.11377 0.001257 -0.008866 0.007711
2.67046 9.70137 10.17987 -0.000877 -0.006254 -0.006796
4.58243 7.78548 7.51329 0.000739 -0.002445 -0.007812
4.58879 9.75405 8.80753 -0.000994 -0.001358 0.011435
2.66542 13.58723 10.29978 -0.009599 -0.007529 -0.016498
4.57820 13.64126 8.94039 -0.013974 -0.027141 0.022838
2.67451 11.73223 6.11093 -0.000712 0.025576 0.004008
2.63791 5.77648 10.21715 0.000836 0.002976 0.000898
4.59413 11.73674 7.50804 0.001527 0.010065 -0.007427
4.55418 5.79672 8.83272 -0.000275 -0.002757 0.003274
4.62080 16.65795 8.03484 0.067526 -0.048079 0.056620
2.77336 15.01817 5.61306 0.009450 0.054803 0.020238
0.85234 14.93159 2.30965 -0.007381 -0.000893 -0.006808
2.55703 4.50040 5.86889 0.000895 -0.003794 0.004307
0.63949 4.47211 2.34098 0.001857 0.000541 -0.002346
2.76623 14.90746 0.50129 0.006122 0.008233 0.012714
0.85400 15.10103 8.04987 -0.208490 0.264358 -0.054398
2.55494 4.46884 0.44480 0.002729 -0.001015 0.000937
0.64103 4.50512 7.74813 0.001097 -0.000310 -0.003871
6.46088 15.08653 5.61058 -0.060609 -0.053877 -0.007021
4.70247 14.91650 2.28570 0.000616 -0.004376 -0.007505
6.38771 4.50243 5.87060 0.001809 -0.001011 0.003237
4.47187 4.46913 2.34044 0.002684 0.003199 -0.000540
6.60420 14.92743 0.47972 -0.001709 0.003639 0.006790
4.53620 15.03428 8.05350 -0.018114 0.048989 -0.015543
6.38798 4.47089 0.44439 0.002216 0.002112 0.000362
4.47215 4.50498 7.74899 0.001089 -0.003733 -0.002946
0.08831 15.02143 1.65555 0.000114 0.008407 0.003311
7.14869 4.41947 6.52257 0.001211 -0.000180 -0.001082
1.39799 4.38424 1.68849 0.000775 0.002273 0.002185
2.00296 15.02469 1.15121 0.000286 -0.005870 -0.004973
0.10524 15.73937 8.03024 0.178235 -0.170382 0.004605
7.14608 4.38571 1.09780 0.000177 0.001297 -0.001958
1.40222 4.42035 7.09679 0.001407 0.001406 0.001325
7.19946 15.72711 5.60851 0.050340 0.052650 -0.005778
3.92661 15.01725 1.64571 0.006738 0.003716 0.008089
3.31746 4.41686 6.52121 0.001754 0.001532 -0.000298
5.23013 4.38272 1.68755 -0.000561 0.001526 0.002107
5.83771 15.02676 1.13310 -0.001595 0.010176 0.003750
3.31356 4.38257 1.09741 0.000141 0.001270 -0.002279
5.23346 4.42168 7.09748 0.001070 -0.000350 0.000920
3.50226 18.35275 6.94211 -0.005217 -0.056643 0.003156
3.58218 17.31355 6.87810 -0.051572 0.132039 0.002211
6.18065 17.02037 7.81257 -0.041717 -0.002912 0.006404
2.99934 17.23042 4.20831 0.005153 -0.029393 0.065020
4.30760 17.24394 9.48861 0.002943 -0.029187 -0.041576
1.06647 16.97333 5.80613 0.013363 0.004484 0.003583
3.25894 20.09918 7.20496 0.015681 -0.016842 -0.018984
4.44339 20.16396 6.09552 0.013823 0.049362 -0.008586
-----------------------------------------------------------------------------------
total drift: -0.020516 -0.030933 -0.011905
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4242541541 eV
energy without entropy= -444.4037369547 energy(sigma->0) = -444.41741509
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.725 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.627 0.953 0.483 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.791
17 0.705 0.926 0.164 1.795
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.165 1.787
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.925 0.061 1.708
36 0.710 0.930 0.152 1.791
37 0.704 0.920 0.166 1.790
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.484 2.066
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.939 0.010 4.194
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
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 0.136 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 0.144 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.753 0.005 5.230
76 1.474 3.749 0.006 5.229
77 1.474 3.750 0.006 5.229
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.22
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 793.975
User time (sec): 792.208
System time (sec): 1.768
Elapsed time (sec): 794.331
Maximum memory used (kb): 1591540.
Average memory used (kb): N/A
Minor page faults: 178996
Major page faults: 0
Voluntary context switches: 10067