iterations/neb0_image07_iter69_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 23:37:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.319- 9 2.33 23 2.35 2 2.35 3 2.36
5 0.858 0.541 0.439- 51 1.65 18 2.37 6 2.37 27 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.853 0.459 0.064- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.347 0.662 0.517- 76 1.61 43 1.67 78 1.68 74 1.73 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.851 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.811- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.36 37 2.36 7 2.36
17 0.106 0.542 0.828- 48 1.64 36 2.34 16 2.36 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 15 2.37 38 2.38 18 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.386 0.445- 4 2.35 32 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 31 2.38 1 2.38
25 0.600 0.384 0.319- 30 2.33 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.435- 43 1.62 27 2.37 6 2.38 38 2.40
27 0.610 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 30 2.36 9 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.193- 25 2.33 28 2.36 27 2.36 7 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.353 0.536 0.954- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.595 0.660 0.744- 77 1.59 75 1.60 56 1.64 74 1.70
43 0.368 0.597 0.513- 26 1.62 11 1.67
44 0.110 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.179 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.144 0.600 0.762- 63 0.99 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.864 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.213- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.010 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.049 0.620 0.722- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.934 0.623 0.514- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.756 0.662- 79 0.96
74 0.442 0.687 0.650- 42 1.70 11 1.73
75 0.789 0.679 0.714- 42 1.60
76 0.304 0.681 0.379- 11 1.61
77 0.545 0.681 0.879- 42 1.59
78 0.138 0.667 0.563- 11 1.68
79 0.428 0.794 0.666- 73 0.96
80 0.575 0.684 0.489- 11 1.86
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)
0.849270680 0.307612700 0.063170320
0.849615940 0.385266240 0.444973340
0.099352160 0.307461620 0.193310930
0.099609890 0.383646460 0.318651260
0.858039980 0.540634720 0.438657790
0.105193170 0.538135000 0.307302170
0.852769870 0.459112590 0.064220800
0.845407550 0.229645580 0.442258840
0.100617750 0.458840440 0.194152520
0.095322500 0.228945300 0.314023580
0.346715910 0.662198790 0.516905840
0.849498080 0.307909360 0.564916710
0.850747500 0.384141770 0.938712290
0.099757560 0.309076760 0.694037880
0.100159250 0.387534700 0.811452170
0.850928410 0.538163460 0.948687980
0.106075160 0.542471920 0.827537850
0.850907890 0.463807100 0.563307560
0.845471210 0.228913460 0.942689590
0.099888810 0.466740920 0.694278600
0.095705160 0.230111120 0.814727420
0.349065910 0.307387300 0.063038950
0.349413740 0.386391420 0.445003290
0.598903390 0.307809160 0.193458250
0.599698160 0.384063170 0.318665440
0.358045170 0.542159610 0.434787470
0.609591850 0.538250400 0.307153760
0.352006790 0.457896180 0.068329210
0.345295010 0.229954900 0.442099270
0.604322750 0.458939480 0.193008370
0.595340970 0.229171080 0.313994340
0.348944520 0.308555470 0.563962040
0.349337790 0.383956280 0.939343380
0.598750320 0.308253390 0.693439330
0.599704170 0.386175770 0.812553880
0.352824810 0.536158280 0.954051600
0.598699950 0.539962460 0.824078840
0.349147720 0.465152260 0.563446510
0.345485790 0.228809860 0.942805320
0.599749870 0.464493790 0.692581680
0.595309060 0.229551750 0.814623840
0.594649100 0.660163240 0.744249620
0.367679800 0.596562020 0.512712530
0.109987320 0.589885000 0.210986920
0.334572120 0.178587620 0.540940280
0.084349130 0.177227310 0.216138570
0.365448300 0.588619620 0.048493930
0.143995810 0.599587310 0.762313570
0.334331570 0.177237400 0.041032540
0.084583870 0.179273010 0.714405780
0.863553630 0.591628770 0.533164980
0.615144260 0.590568030 0.212552000
0.834393060 0.178242930 0.541033070
0.584577680 0.177483790 0.215975270
0.860294710 0.590190590 0.044778940
0.596590250 0.595476680 0.745484390
0.834493690 0.177273750 0.040804610
0.584651180 0.178587430 0.714649170
0.010470920 0.593093740 0.150221120
0.933491180 0.175084520 0.601350110
0.183171400 0.173713190 0.155829670
0.263454720 0.594183290 0.105780980
0.048739540 0.619519700 0.722452820
0.933363040 0.173791400 0.101077810
0.183947650 0.175674210 0.654418350
0.934341990 0.622970590 0.513936160
0.513615930 0.594078950 0.153104890
0.433817680 0.174927990 0.600938220
0.683435550 0.174002980 0.155664990
0.760537880 0.594435310 0.105170230
0.433277100 0.173845400 0.101280390
0.683864680 0.175224960 0.654443550
0.430772210 0.756421880 0.661510180
0.441742310 0.687336000 0.649683580
0.789435190 0.678630160 0.714497460
0.304498830 0.681156090 0.378578370
0.544912560 0.680595060 0.878745420
0.138355920 0.666913140 0.562575860
0.428106570 0.794413410 0.666040910
0.574702160 0.684365840 0.488833820
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)
0.84927068 0.30761270 0.06317032
0.84961594 0.38526624 0.44497334
0.09935216 0.30746162 0.19331093
0.09960989 0.38364646 0.31865126
0.85803998 0.54063472 0.43865779
0.10519317 0.53813500 0.30730217
0.85276987 0.45911259 0.06422080
0.84540755 0.22964558 0.44225884
0.10061775 0.45884044 0.19415252
0.09532250 0.22894530 0.31402358
0.34671591 0.66219879 0.51690584
0.84949808 0.30790936 0.56491671
0.85074750 0.38414177 0.93871229
0.09975756 0.30907676 0.69403788
0.10015925 0.38753470 0.81145217
0.85092841 0.53816346 0.94868798
0.10607516 0.54247192 0.82753785
0.85090789 0.46380710 0.56330756
0.84547121 0.22891346 0.94268959
0.09988881 0.46674092 0.69427860
0.09570516 0.23011112 0.81472742
0.34906591 0.30738730 0.06303895
0.34941374 0.38639142 0.44500329
0.59890339 0.30780916 0.19345825
0.59969816 0.38406317 0.31866544
0.35804517 0.54215961 0.43478747
0.60959185 0.53825040 0.30715376
0.35200679 0.45789618 0.06832921
0.34529501 0.22995490 0.44209927
0.60432275 0.45893948 0.19300837
0.59534097 0.22917108 0.31399434
0.34894452 0.30855547 0.56396204
0.34933779 0.38395628 0.93934338
0.59875032 0.30825339 0.69343933
0.59970417 0.38617577 0.81255388
0.35282481 0.53615828 0.95405160
0.59869995 0.53996246 0.82407884
0.34914772 0.46515226 0.56344651
0.34548579 0.22880986 0.94280532
0.59974987 0.46449379 0.69258168
0.59530906 0.22955175 0.81462384
0.59464910 0.66016324 0.74424962
0.36767980 0.59656202 0.51271253
0.10998732 0.58988500 0.21098692
0.33457212 0.17858762 0.54094028
0.08434913 0.17722731 0.21613857
0.36544830 0.58861962 0.04849393
0.14399581 0.59958731 0.76231357
0.33433157 0.17723740 0.04103254
0.08458387 0.17927301 0.71440578
0.86355363 0.59162877 0.53316498
0.61514426 0.59056803 0.21255200
0.83439306 0.17824293 0.54103307
0.58457768 0.17748379 0.21597527
0.86029471 0.59019059 0.04477894
0.59659025 0.59547668 0.74548439
0.83449369 0.17727375 0.04080461
0.58465118 0.17858743 0.71464917
0.01047092 0.59309374 0.15022112
0.93349118 0.17508452 0.60135011
0.18317140 0.17371319 0.15582967
0.26345472 0.59418329 0.10578098
0.04873954 0.61951970 0.72245282
0.93336304 0.17379140 0.10107781
0.18394765 0.17567421 0.65441835
0.93434199 0.62297059 0.51393616
0.51361593 0.59407895 0.15310489
0.43381768 0.17492799 0.60093822
0.68343555 0.17400298 0.15566499
0.76053788 0.59443531 0.10517023
0.43327710 0.17384540 0.10128039
0.68386468 0.17522496 0.65444355
0.43077221 0.75642188 0.66151018
0.44174231 0.68733600 0.64968358
0.78943519 0.67863016 0.71449746
0.30449883 0.68115609 0.37857837
0.54491256 0.68059506 0.87874542
0.13835592 0.66691314 0.56257586
0.42810657 0.79441341 0.66604091
0.57470216 0.68436584 0.48883382
position of ions in cartesian coordinates (Angst):
6.50804615 7.79066076 0.68459318
6.51069191 9.75732985 4.82229178
0.76134554 7.78683448 2.09496081
0.76332055 9.71630698 3.45330655
6.57524617 13.69222305 4.75384852
0.80610578 13.62891464 3.33031351
6.53486079 11.62757728 0.69597751
6.47844260 5.81604989 4.79287404
0.77104388 11.62068475 2.10408134
0.73046585 5.79831446 3.40315518
2.65691869 16.77097900 5.60184298
6.50978874 7.79817403 6.12214926
6.51936317 9.72885130 10.17306915
0.76445216 7.82773984 7.52146896
0.76753035 9.81478132 8.79391814
6.52074950 13.62963542 10.28117830
0.81286456 13.73875234 8.96824284
6.52059225 11.74647138 6.10471049
6.47893043 5.79750807 10.21617219
0.76545794 11.82077389 7.52407770
0.73339821 5.82784025 8.82941288
2.67492697 7.78495224 0.68316949
2.67759243 9.78582638 4.82261635
4.58945657 7.79563635 2.09655735
4.59554697 9.72686066 3.45346023
2.74373594 13.73084271 4.71190486
4.67136331 13.63183728 3.32870516
2.69746323 11.59677023 0.74050141
2.64603019 5.82388379 4.79114473
4.63098567 11.62319306 2.09168189
4.56215739 5.80403261 3.40283830
2.67399675 7.81453754 6.11180326
2.67701042 9.72415354 10.17990844
4.58828358 7.80688701 7.51498231
4.59559303 9.78036479 8.80585766
2.70373180 13.57885183 10.33930524
4.58789759 13.67519725 8.93075665
2.67555389 11.78053917 6.10621632
2.64749216 5.79488428 10.21742638
4.59594323 11.76386262 7.50568774
4.56191286 5.81367353 8.82829036
4.55685552 16.71942625 8.06562664
2.81756708 15.10864903 5.55639899
0.84284383 14.93954549 2.28652011
2.56385961 4.52294578 5.86231046
0.64637582 4.48849430 2.34234988
2.80046687 14.90749822 0.52554133
1.10345429 15.18526813 8.26139036
2.56201625 4.48874984 0.44468030
0.64817465 4.54030411 7.74220118
6.61749782 14.98370855 5.77804751
4.71391198 14.95684404 2.30348129
6.39403746 4.51421609 5.86331605
4.47967722 4.49498996 2.34058015
6.59252439 14.94728492 0.48528102
4.57173074 15.08116149 8.07900816
6.39480860 4.48967045 0.44221017
4.48024046 4.52294097 7.74483886
0.08023971 15.02081068 1.62798533
7.15343626 4.43422557 6.51698749
1.40366076 4.39949499 1.68876665
2.01887986 15.04840484 1.14637598
0.37349597 15.69007983 7.82940905
7.15245431 4.40147575 1.09540651
1.40960924 4.44916018 7.09210181
7.15995610 15.77747776 5.56965979
3.93589023 15.04576230 1.65923750
3.32438826 4.43026126 6.51252373
5.23723496 4.40683427 1.68698197
5.82807783 15.05478755 1.13975713
3.32024575 4.40284337 1.09760192
5.24052343 4.43778238 7.09237491
3.30105052 19.15729182 7.16895781
3.38511550 17.40760900 7.04078987
6.04952080 17.18712316 7.74319474
2.33340498 17.25109537 4.10275223
4.17571944 17.23688661 9.52319259
1.06023525 16.89037557 6.09678086
3.28062346 20.11947290 7.21805851
4.40400012 17.33238614 5.29761920
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2353
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) : 0.2101744E+04 (-0.1160304E+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 = 23591.44670976
-Hartree energ DENC = -37767.12355109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02969111
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01203994
eigenvalues EBANDS = -532.70789391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.74434869 eV
energy without entropy = 2101.73230875 energy(sigma->0) = 2101.74033538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241454E+04 (-0.2152494E+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 = 23591.44670976
-Hartree energ DENC = -37767.12355109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02969111
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03188488
eigenvalues EBANDS = -2774.11796498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.70964720 eV
energy without entropy = -139.67776232 energy(sigma->0) = -139.69901890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3255706E+03 (-0.3216989E+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 = 23591.44670976
-Hartree energ DENC = -37767.12355109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02969111
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02380641
eigenvalues EBANDS = -3099.69668234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.28028609 eV
energy without entropy = -465.25647968 energy(sigma->0) = -465.27235062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1274783E+02 (-0.1270000E+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 = 23591.44670976
-Hartree energ DENC = -37767.12355109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02969111
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02268547
eigenvalues EBANDS = -3112.44563302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.02811583 eV
energy without entropy = -478.00543036 energy(sigma->0) = -478.02055401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4865268E+00 (-0.4862680E+00)
number of electron 326.0000077 magnetization
augmentation part 12.2229840 magnetization
Broyden mixing:
rms(total) = 0.42886E+01 rms(broyden)= 0.42851E+01
rms(prec ) = 0.44813E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -37767.12355109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02969111
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02272981
eigenvalues EBANDS = -3112.93211549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.51464265 eV
energy without entropy = -478.49191284 energy(sigma->0) = -478.50706604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3017357E+02 (-0.1467207E+02)
number of electron 326.0000075 magnetization
augmentation part 9.3780984 magnetization
Broyden mixing:
rms(total) = 0.27090E+01 rms(broyden)= 0.27069E+01
rms(prec ) = 0.27640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38176.76846803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46816280
PAW double counting = 19911.68772794 -19242.78899591
entropy T*S EENTRO = 0.02134809
eigenvalues EBANDS = -2693.28942890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.34107003 eV
energy without entropy = -448.36241813 energy(sigma->0) = -448.34818606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1954820E+01 (-0.2511499E+01)
number of electron 326.0000082 magnetization
augmentation part 9.1508864 magnetization
Broyden mixing:
rms(total) = 0.13624E+01 rms(broyden)= 0.13600E+01
rms(prec ) = 0.14372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
1.2175 0.7825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38222.40822891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31363837
PAW double counting = 26845.82070632 -26176.80823662
entropy T*S EENTRO = 0.01996847
eigenvalues EBANDS = -2649.65268213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.38625053 eV
energy without entropy = -446.40621900 energy(sigma->0) = -446.39290669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.1695649E+01 (-0.2954482E+01)
number of electron 326.0000076 magnetization
augmentation part 8.9411391 magnetization
Broyden mixing:
rms(total) = 0.10101E+01 rms(broyden)= 0.10067E+01
rms(prec ) = 0.10839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
1.2851 1.2851 0.4924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38233.19594635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.19037812
PAW double counting = 30882.14225139 -30212.94122255
entropy T*S EENTRO = 0.01299432
eigenvalues EBANDS = -2643.61893879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.08189990 eV
energy without entropy = -448.09489422 energy(sigma->0) = -448.08623134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2100987E+01 (-0.2621395E+00)
number of electron 326.0000072 magnetization
augmentation part 9.0497092 magnetization
Broyden mixing:
rms(total) = 0.64843E+00 rms(broyden)= 0.64794E+00
rms(prec ) = 0.71075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
1.9543 1.0868 1.0868 0.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38244.10440032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.28220107
PAW double counting = 32893.34775326 -32223.84194986
entropy T*S EENTRO = 0.01347773
eigenvalues EBANDS = -2632.00657847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98091263 eV
energy without entropy = -445.99439036 energy(sigma->0) = -445.98540521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.8590018E+00 (-0.2048345E+01)
number of electron 326.0000078 magnetization
augmentation part 9.5080831 magnetization
Broyden mixing:
rms(total) = 0.86689E+00 rms(broyden)= 0.86129E+00
rms(prec ) = 0.97360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
2.3461 0.9951 0.9951 0.5739 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38270.74152954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09915034
PAW double counting = 34151.94329147 -33482.23460616
entropy T*S EENTRO = -0.01971167
eigenvalues EBANDS = -2608.21509286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.83991447 eV
energy without entropy = -446.82020279 energy(sigma->0) = -446.83334391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1437738E+01 (-0.1391814E+00)
number of electron 326.0000074 magnetization
augmentation part 9.2325162 magnetization
Broyden mixing:
rms(total) = 0.16836E+00 rms(broyden)= 0.16043E+00
rms(prec ) = 0.16972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
2.3376 1.0268 1.0268 0.4882 0.4883 0.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38284.68258208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40276270
PAW double counting = 35001.64924006 -34332.17011644
entropy T*S EENTRO = -0.03990904
eigenvalues EBANDS = -2593.89015550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40217634 eV
energy without entropy = -445.36226730 energy(sigma->0) = -445.38887332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1011277E+00 (-0.7534745E-01)
number of electron 326.0000077 magnetization
augmentation part 9.2966532 magnetization
Broyden mixing:
rms(total) = 0.31126E+00 rms(broyden)= 0.31055E+00
rms(prec ) = 0.35032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
2.2990 1.0534 1.0534 0.7725 0.7725 0.4821 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38285.87214953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45543121
PAW double counting = 34976.75289981 -34307.27484471
entropy T*S EENTRO = -0.06588755
eigenvalues EBANDS = -2592.82733719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50330399 eV
energy without entropy = -445.43741644 energy(sigma->0) = -445.48134148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.1629964E-01 (-0.1196920E+00)
number of electron 326.0000074 magnetization
augmentation part 9.1232999 magnetization
Broyden mixing:
rms(total) = 0.25025E+00 rms(broyden)= 0.24663E+00
rms(prec ) = 0.28236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0390
2.3366 1.4727 0.8029 0.8029 1.0700 0.8760 0.6178 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38285.18447142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59414741
PAW double counting = 34952.41755183 -34282.93437787
entropy T*S EENTRO = -0.02245164
eigenvalues EBANDS = -2593.71858591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51960363 eV
energy without entropy = -445.49715199 energy(sigma->0) = -445.51211975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.5568634E-01 (-0.2003195E-01)
number of electron 326.0000076 magnetization
augmentation part 9.2267502 magnetization
Broyden mixing:
rms(total) = 0.91510E-01 rms(broyden)= 0.89282E-01
rms(prec ) = 0.99975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
2.5963 2.5963 0.9188 0.9188 0.7236 0.7236 0.6258 0.6258 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38287.83466511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64518461
PAW double counting = 34841.68481116 -34172.12644567
entropy T*S EENTRO = -0.06095221
eigenvalues EBANDS = -2591.10043404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46391729 eV
energy without entropy = -445.40296508 energy(sigma->0) = -445.44359988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1964838E-01 (-0.3532642E-02)
number of electron 326.0000076 magnetization
augmentation part 9.2566991 magnetization
Broyden mixing:
rms(total) = 0.17143E+00 rms(broyden)= 0.17103E+00
rms(prec ) = 0.19554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.6092 2.6092 0.9646 0.9646 0.6810 0.6810 0.7815 0.7815 0.5705 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38289.77424696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76351812
PAW double counting = 34711.78219460 -34042.18338788
entropy T*S EENTRO = -0.06704479
eigenvalues EBANDS = -2589.33318272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48356567 eV
energy without entropy = -445.41652088 energy(sigma->0) = -445.46121741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) : 0.1319752E-01 (-0.7260644E-02)
number of electron 326.0000075 magnetization
augmentation part 9.1736357 magnetization
Broyden mixing:
rms(total) = 0.83475E-01 rms(broyden)= 0.80988E-01
rms(prec ) = 0.92822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
2.8367 2.3884 1.0675 1.0675 0.7872 0.7872 0.6854 0.6854 0.6997 0.5309
0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38290.16686413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84928831
PAW double counting = 34749.59284862 -34080.02277967
entropy T*S EENTRO = -0.03662896
eigenvalues EBANDS = -2589.01481629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47036815 eV
energy without entropy = -445.43373920 energy(sigma->0) = -445.45815850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4985737E-02 (-0.7464834E-03)
number of electron 326.0000075 magnetization
augmentation part 9.1709259 magnetization
Broyden mixing:
rms(total) = 0.85737E-01 rms(broyden)= 0.85649E-01
rms(prec ) = 0.97545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
2.7643 2.2810 1.3356 1.0027 0.8676 0.8676 0.6086 0.6086 0.7455 0.7455
0.5707 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38290.85736976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89121757
PAW double counting = 34759.62772778 -34090.06303817
entropy T*S EENTRO = -0.03707857
eigenvalues EBANDS = -2588.36539670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47535389 eV
energy without entropy = -445.43827532 energy(sigma->0) = -445.46299437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3347261E-02 (-0.1510331E-03)
number of electron 326.0000075 magnetization
augmentation part 9.1805665 magnetization
Broyden mixing:
rms(total) = 0.50536E-01 rms(broyden)= 0.50475E-01
rms(prec ) = 0.57441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
2.5878 2.2963 1.5829 0.9994 0.9994 0.9030 0.9030 0.6532 0.6532 0.6585
0.6585 0.3392 0.5073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38291.14881781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90041481
PAW double counting = 34760.47629203 -34090.91261093
entropy T*S EENTRO = -0.04361370
eigenvalues EBANDS = -2588.07225500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47200663 eV
energy without entropy = -445.42839293 energy(sigma->0) = -445.45746873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1143469E-04 (-0.2086141E-03)
number of electron 326.0000075 magnetization
augmentation part 9.1967424 magnetization
Broyden mixing:
rms(total) = 0.77864E-02 rms(broyden)= 0.64959E-02
rms(prec ) = 0.83484E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
3.1148 2.5043 1.7843 0.9497 0.9497 1.2606 0.6540 0.6540 0.9841 0.9841
0.6929 0.6929 0.5521 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38291.07516431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88533249
PAW double counting = 34740.55449003 -34070.98681141
entropy T*S EENTRO = -0.05087851
eigenvalues EBANDS = -2588.12754745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47199519 eV
energy without entropy = -445.42111668 energy(sigma->0) = -445.45503569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3499565E-02 (-0.1239593E-03)
number of electron 326.0000075 magnetization
augmentation part 9.2037558 magnetization
Broyden mixing:
rms(total) = 0.14388E-01 rms(broyden)= 0.14200E-01
rms(prec ) = 0.16444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
3.3910 2.5058 2.3367 0.9456 0.9456 0.6570 0.6570 0.9526 0.9526 0.8977
0.8977 0.6895 0.6895 0.5502 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38291.18852757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89196671
PAW double counting = 34709.10048910 -34039.53251012
entropy T*S EENTRO = -0.05355365
eigenvalues EBANDS = -2588.02194321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47549476 eV
energy without entropy = -445.42194111 energy(sigma->0) = -445.45764354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1112174E-02 (-0.2616125E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2075596 magnetization
Broyden mixing:
rms(total) = 0.22873E-01 rms(broyden)= 0.22841E-01
rms(prec ) = 0.26156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
3.3475 2.4142 2.3959 0.9380 0.9380 0.6579 0.6579 0.9783 0.9783 0.8556
0.8556 0.6772 0.6772 0.5481 0.3390 0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38291.17486828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89337097
PAW double counting = 34710.91549948 -34041.34652586
entropy T*S EENTRO = -0.05467356
eigenvalues EBANDS = -2588.03799365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47660693 eV
energy without entropy = -445.42193338 energy(sigma->0) = -445.45838241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.3843402E-04 (-0.4533814E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2063597 magnetization
Broyden mixing:
rms(total) = 0.18333E-01 rms(broyden)= 0.18332E-01
rms(prec ) = 0.20992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
3.3689 2.4362 2.4362 1.3781 1.3781 1.0149 1.0149 0.8998 0.8998 0.8197
0.8197 0.6527 0.6527 0.6715 0.6715 0.5498 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38291.15629142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89490890
PAW double counting = 34714.79984520 -34045.23083383
entropy T*S EENTRO = -0.05398946
eigenvalues EBANDS = -2588.05879185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47656850 eV
energy without entropy = -445.42257904 energy(sigma->0) = -445.45857201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1202067E-02 (-0.1962087E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2037899 magnetization
Broyden mixing:
rms(total) = 0.12043E-01 rms(broyden)= 0.12029E-01
rms(prec ) = 0.13823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
4.8834 2.7352 2.5628 1.8345 0.9601 0.9601 1.1788 0.6539 0.6539 0.9649
0.9221 0.9221 0.7688 0.7688 0.3390 0.5497 0.6774 0.6774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38291.02050753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89954192
PAW double counting = 34734.52344880 -34064.95604002
entropy T*S EENTRO = -0.05307268
eigenvalues EBANDS = -2588.19972502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47777057 eV
energy without entropy = -445.42469789 energy(sigma->0) = -445.46007967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4472715E-03 (-0.2079255E-04)
number of electron 326.0000075 magnetization
augmentation part 9.1982956 magnetization
Broyden mixing:
rms(total) = 0.38658E-02 rms(broyden)= 0.35857E-02
rms(prec ) = 0.39823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
5.8070 2.8115 2.3233 2.2319 0.9483 0.9483 1.0816 1.0816 0.6538 0.6538
0.8069 0.8069 0.8870 0.8870 0.3390 0.6744 0.6744 0.5496 0.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38290.94402294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90357949
PAW double counting = 34738.96427961 -34069.39915614
entropy T*S EENTRO = -0.05083583
eigenvalues EBANDS = -2588.28064600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47821784 eV
energy without entropy = -445.42738201 energy(sigma->0) = -445.46127256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1395498E-03 (-0.6218748E-05)
number of electron 326.0000075 magnetization
augmentation part 9.1981324 magnetization
Broyden mixing:
rms(total) = 0.43104E-02 rms(broyden)= 0.42983E-02
rms(prec ) = 0.47363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
5.7940 2.8911 2.4136 2.2323 1.0318 1.0318 0.8854 0.8854 0.9782 0.9782
0.6550 0.6550 0.3390 0.8349 0.8349 0.5497 0.7139 0.7139 0.6683 0.6683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38290.87791966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90152484
PAW double counting = 34736.38831463 -34066.82233755
entropy T*S EENTRO = -0.05077572
eigenvalues EBANDS = -2588.34574789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47835739 eV
energy without entropy = -445.42758167 energy(sigma->0) = -445.46143215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3210774E-04 (-0.3108783E-06)
number of electron 326.0000075 magnetization
augmentation part 9.1978196 magnetization
Broyden mixing:
rms(total) = 0.52526E-02 rms(broyden)= 0.52495E-02
rms(prec ) = 0.58837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
6.3949 2.9564 2.4171 1.7519 1.4837 1.4837 1.2702 0.9348 0.9348 0.6538
0.6538 0.7990 0.7990 0.9897 0.3390 0.8432 0.8432 0.5495 0.6812 0.6812
0.7467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38290.83501756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90052235
PAW double counting = 34735.11952982 -34065.55324687
entropy T*S EENTRO = -0.05057405
eigenvalues EBANDS = -2588.38818716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47838950 eV
energy without entropy = -445.42781545 energy(sigma->0) = -445.46153148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.3857866E-04 (-0.3353322E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2000578 magnetization
Broyden mixing:
rms(total) = 0.14268E-02 rms(broyden)= 0.13313E-02
rms(prec ) = 0.15481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
6.5626 2.9579 2.3340 1.6906 1.4830 1.4830 1.4623 0.9175 0.9175 0.6539
0.6539 1.0513 0.8496 0.8496 0.9068 0.8268 0.8268 0.3390 0.6800 0.6800
0.5493 0.6356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38290.75782638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89764949
PAW double counting = 34729.81192366 -34060.24437692
entropy T*S EENTRO = -0.05151613
eigenvalues EBANDS = -2588.46286577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47842807 eV
energy without entropy = -445.42691195 energy(sigma->0) = -445.46125603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.3990993E-04 (-0.1334935E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2006339 magnetization
Broyden mixing:
rms(total) = 0.28196E-02 rms(broyden)= 0.28113E-02
rms(prec ) = 0.31940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
7.3994 3.1219 2.5567 2.5567 1.2781 1.2781 1.3965 1.3965 0.9324 0.9324
0.6538 0.6538 0.9831 0.9074 0.9074 0.7956 0.7956 0.3390 0.6855 0.6855
0.5494 0.7074 0.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38290.69881288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89621724
PAW double counting = 34727.68705388 -34058.11906432
entropy T*S EENTRO = -0.05170794
eigenvalues EBANDS = -2588.52073793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47846798 eV
energy without entropy = -445.42676005 energy(sigma->0) = -445.46123201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1940895E-04 (-0.2144088E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2002522 magnetization
Broyden mixing:
rms(total) = 0.15469E-02 rms(broyden)= 0.15450E-02
rms(prec ) = 0.17464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
7.5795 3.1803 2.6366 2.4484 1.4899 1.4899 1.3048 1.3048 0.9346 0.9346
1.1465 0.6538 0.6538 0.9144 0.9144 0.8034 0.8034 0.3390 0.7819 0.7819
0.5494 0.6862 0.6862 0.6811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38290.64693009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89571770
PAW double counting = 34728.04513907 -34058.47720035
entropy T*S EENTRO = -0.05151185
eigenvalues EBANDS = -2588.57228584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47848739 eV
energy without entropy = -445.42697555 energy(sigma->0) = -445.46131678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.8103940E-05 (-0.5163226E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2002522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23591.44670976
-Hartree energ DENC = -38290.62993708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89634734
PAW double counting = 34729.15899354 -34059.59162830
entropy T*S EENTRO = -0.05118961
eigenvalues EBANDS = -2588.58966535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47849550 eV
energy without entropy = -445.42730588 energy(sigma->0) = -445.46143229
--------------------------------------------------------------------------------------------------------
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 -89.7812 2 -89.8034 3 -89.7764 4 -89.7762 5 -89.9639
6 -89.9673 7 -89.6449 8 -90.1220 9 -89.6420 10 -90.1116
11 -90.2487 12 -89.7445 13 -89.7745 14 -89.7572 15 -89.8195
16 -89.8726 17 -89.8103 18 -89.7672 19 -90.1171 20 -89.7605
21 -90.1249 22 -89.7723 23 -89.8303 24 -89.7822 25 -89.7784
26 -89.9840 27 -89.9542 28 -89.6116 29 -90.1261 30 -89.6311
31 -90.1152 32 -89.7605 33 -89.7786 34 -89.7557 35 -89.8262
36 -89.8172 37 -89.9951 38 -89.7768 39 -90.1088 40 -89.7958
41 -90.1242 42 -90.4329 43 -76.2858 44 -76.6913 45 -76.9091
46 -76.9061 47 -76.6658 48 -76.4162 49 -76.9053 50 -76.9077
51 -76.4677 52 -76.6825 53 -76.8989 54 -76.9077 55 -76.6868
56 -76.5675 57 -76.9120 58 -76.9011 59 -39.8767 60 -40.2131
61 -40.2397 62 -39.8871 63 -40.1039 64 -40.2455 65 -40.2136
66 -40.1594 67 -39.8071 68 -40.2230 69 -40.2406 70 -39.8452
71 -40.2405 72 -40.2079 73 -38.2261 74 -68.8532 75 -80.7538
76 -79.8407 77 -80.5609 78 -79.9255 79 -78.2032 80 -79.7864
E-fermi : -0.8076 XC(G=0): -5.5319 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0982 2.00000
2 -24.5851 2.00000
3 -24.4145 2.00000
4 -23.7074 2.00000
5 -23.2145 2.00000
6 -22.5288 2.00000
7 -21.6433 2.00000
8 -21.5998 2.00000
9 -21.5087 2.00000
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11 -21.1123 2.00000
12 -21.1110 2.00000
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14 -20.9220 2.00000
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16 -20.7616 2.00000
17 -20.6756 2.00000
18 -20.6735 2.00000
19 -20.6148 2.00000
20 -20.6040 2.00000
21 -20.3600 2.00000
22 -20.2982 2.00000
23 -15.4185 2.00000
24 -12.2865 2.00000
25 -11.5992 2.00000
26 -11.2858 2.00000
27 -11.2129 2.00000
28 -10.8617 2.00000
29 -10.8240 2.00000
30 -10.6579 2.00000
31 -10.5267 2.00000
32 -10.3410 2.00000
33 -10.3221 2.00000
34 -10.2167 2.00000
35 -10.2138 2.00000
36 -10.0915 2.00000
37 -10.0715 2.00000
38 -9.9882 2.00000
39 -9.9787 2.00000
40 -9.9518 2.00000
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48 -9.0906 2.00000
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51 -8.7509 2.00000
52 -8.6250 2.00000
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55 -8.2633 2.00000
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63 -7.4993 2.00000
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67 -6.9364 2.00000
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70 -6.7868 2.00000
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78 -6.2474 2.00000
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81 -5.8598 2.00000
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85 -5.6349 2.00000
86 -5.6207 2.00000
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96 -4.9367 2.00000
97 -4.9278 2.00000
98 -4.9139 2.00000
99 -4.8715 2.00000
100 -4.8212 2.00000
101 -4.7264 2.00000
102 -4.6707 2.00000
103 -4.6463 2.00000
104 -4.6327 2.00000
105 -4.5833 2.00000
106 -4.5602 2.00000
107 -4.5341 2.00000
108 -4.5282 2.00000
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110 -4.4182 2.00000
111 -4.3786 2.00000
112 -4.3582 2.00000
113 -4.3509 2.00000
114 -4.2962 2.00000
115 -4.2481 2.00000
116 -4.1404 2.00000
117 -4.0492 2.00000
118 -4.0435 2.00000
119 -4.0251 2.00000
120 -4.0176 2.00000
121 -3.9811 2.00000
122 -3.9613 2.00000
123 -3.8989 2.00000
124 -3.7756 2.00000
125 -3.6888 2.00000
126 -3.6427 2.00000
127 -3.6278 2.00000
128 -3.6121 2.00000
129 -3.5259 2.00000
130 -3.4686 2.00000
131 -3.4420 2.00000
132 -3.4035 2.00000
133 -3.3778 2.00000
134 -3.3481 2.00000
135 -3.2718 2.00000
136 -3.1176 2.00000
137 -3.0806 2.00000
138 -2.5753 2.00000
139 -2.5482 2.00000
140 -2.5015 2.00000
141 -2.3851 2.00000
142 -2.3641 2.00000
143 -2.3566 2.00000
144 -2.2722 2.00000
145 -2.2576 2.00000
146 -2.2503 2.00000
147 -2.2395 2.00000
148 -2.2124 2.00000
149 -2.1693 2.00000
150 -2.1663 2.00000
151 -2.1410 2.00000
152 -2.0897 2.00000
153 -1.9890 2.00000
154 -1.9559 2.00000
155 -1.8910 2.00000
156 -1.8761 2.00000
157 -1.7132 2.00000
158 -1.6746 2.00000
159 -1.5603 2.00000
160 -1.3719 2.00049
161 -1.0804 2.06601
162 -0.8785 1.56002
163 -0.7736 0.71718
164 -0.5641 -0.07090
165 0.3819 -0.00000
166 0.7046 -0.00000
167 0.7083 -0.00000
168 0.7740 -0.00000
169 0.7794 -0.00000
170 0.7891 -0.00000
171 0.9675 -0.00000
172 0.9880 -0.00000
173 1.0269 -0.00000
174 1.0656 -0.00000
175 1.1194 -0.00000
176 1.2770 -0.00000
177 1.2915 -0.00000
178 1.4405 -0.00000
179 1.6478 -0.00000
180 1.6675 -0.00000
181 1.7793 -0.00000
182 1.7865 -0.00000
183 2.1405 -0.00000
184 2.1541 -0.00000
185 2.2131 -0.00000
186 2.2909 -0.00000
187 2.3286 -0.00000
188 2.3631 -0.00000
189 2.4744 -0.00000
190 2.5184 -0.00000
191 2.5359 -0.00000
192 2.5609 -0.00000
193 2.5872 -0.00000
194 2.6362 -0.00000
195 2.6546 -0.00000
196 2.8833 -0.00000
197 2.8897 -0.00000
198 2.9451 -0.00000
199 3.0567 -0.00000
200 3.1980 -0.00000
201 3.2352 -0.00000
202 3.2578 -0.00000
203 3.2632 -0.00000
204 3.2938 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0971 2.00000
2 -24.5845 2.00000
3 -24.4147 2.00000
4 -23.7066 2.00000
5 -23.2139 2.00000
6 -22.5278 2.00000
7 -21.4864 2.00000
8 -21.4850 2.00000
9 -21.4528 2.00000
10 -21.4519 2.00000
11 -21.3414 2.00000
12 -21.3258 2.00000
13 -20.7951 2.00000
14 -20.7942 2.00000
15 -20.7564 2.00000
16 -20.7559 2.00000
17 -20.7534 2.00000
18 -20.6824 2.00000
19 -20.6040 2.00000
20 -20.5180 2.00000
21 -20.4971 2.00000
22 -20.3085 2.00000
23 -15.4176 2.00000
24 -11.7578 2.00000
25 -11.7522 2.00000
26 -11.1260 2.00000
27 -11.1063 2.00000
28 -10.8906 2.00000
29 -10.8638 2.00000
30 -10.7541 2.00000
31 -10.7409 2.00000
32 -10.6388 2.00000
33 -10.5374 2.00000
34 -10.4475 2.00000
35 -10.4207 2.00000
36 -10.2591 2.00000
37 -10.2229 2.00000
38 -10.2067 2.00000
39 -10.1522 2.00000
40 -9.6457 2.00000
41 -9.6200 2.00000
42 -9.5854 2.00000
43 -9.4980 2.00000
44 -9.4757 2.00000
45 -9.3382 2.00000
46 -9.3258 2.00000
47 -9.3191 2.00000
48 -9.2334 2.00000
49 -9.1480 2.00000
50 -8.6079 2.00000
51 -8.5862 2.00000
52 -8.5366 2.00000
53 -8.3869 2.00000
54 -8.3783 2.00000
55 -8.2893 2.00000
56 -8.1950 2.00000
57 -7.9680 2.00000
58 -7.7517 2.00000
59 -7.6256 2.00000
60 -7.4686 2.00000
61 -7.4612 2.00000
62 -7.3851 2.00000
63 -7.3486 2.00000
64 -7.2751 2.00000
65 -7.1000 2.00000
66 -7.0340 2.00000
67 -6.7977 2.00000
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69 -6.6942 2.00000
70 -6.6085 2.00000
71 -6.5704 2.00000
72 -6.4402 2.00000
73 -6.4213 2.00000
74 -6.2764 2.00000
75 -6.2445 2.00000
76 -6.0005 2.00000
77 -5.9410 2.00000
78 -5.8947 2.00000
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80 -5.7877 2.00000
81 -5.7682 2.00000
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84 -5.5944 2.00000
85 -5.5668 2.00000
86 -5.4920 2.00000
87 -5.4007 2.00000
88 -5.3869 2.00000
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90 -5.3045 2.00000
91 -5.2897 2.00000
92 -5.2643 2.00000
93 -5.2152 2.00000
94 -5.1221 2.00000
95 -5.1028 2.00000
96 -5.0640 2.00000
97 -4.9677 2.00000
98 -4.9204 2.00000
99 -4.9081 2.00000
100 -4.8621 2.00000
101 -4.8486 2.00000
102 -4.8208 2.00000
103 -4.7825 2.00000
104 -4.7750 2.00000
105 -4.6685 2.00000
106 -4.6148 2.00000
107 -4.5969 2.00000
108 -4.5533 2.00000
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110 -4.4423 2.00000
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112 -4.4059 2.00000
113 -4.3110 2.00000
114 -4.2755 2.00000
115 -4.2602 2.00000
116 -4.2033 2.00000
117 -4.1815 2.00000
118 -4.1217 2.00000
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120 -4.0226 2.00000
121 -3.9611 2.00000
122 -3.9303 2.00000
123 -3.9112 2.00000
124 -3.8797 2.00000
125 -3.8284 2.00000
126 -3.7946 2.00000
127 -3.7588 2.00000
128 -3.7340 2.00000
129 -3.7150 2.00000
130 -3.5835 2.00000
131 -3.5608 2.00000
132 -3.3558 2.00000
133 -3.3158 2.00000
134 -3.3058 2.00000
135 -3.2862 2.00000
136 -3.2537 2.00000
137 -3.1736 2.00000
138 -3.1582 2.00000
139 -3.0289 2.00000
140 -3.0066 2.00000
141 -2.9808 2.00000
142 -2.9399 2.00000
143 -2.8222 2.00000
144 -2.8005 2.00000
145 -2.5797 2.00000
146 -2.5309 2.00000
147 -2.3636 2.00000
148 -2.3553 2.00000
149 -2.2838 2.00000
150 -2.2581 2.00000
151 -2.2357 2.00000
152 -2.1486 2.00000
153 -2.1345 2.00000
154 -2.0780 2.00000
155 -2.0365 2.00000
156 -1.9636 2.00000
157 -1.9554 2.00000
158 -1.8447 2.00000
159 -1.8252 2.00000
160 -1.7729 2.00000
161 -1.7295 2.00000
162 -1.6177 2.00000
163 -1.6058 2.00000
164 -0.7778 0.75107
165 0.4477 -0.00000
166 0.4660 -0.00000
167 0.9221 -0.00000
168 0.9270 -0.00000
169 1.5978 -0.00000
170 1.6317 -0.00000
171 1.6956 -0.00000
172 1.7007 -0.00000
173 1.7176 -0.00000
174 1.7312 -0.00000
175 1.8568 -0.00000
176 1.8772 -0.00000
177 2.0603 -0.00000
178 2.0797 -0.00000
179 2.2642 -0.00000
180 2.2771 -0.00000
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183 2.4346 -0.00000
184 2.4486 -0.00000
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200 3.5803 -0.00000
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203 3.6951 -0.00000
204 3.7517 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.5847 2.00000
3 -24.4141 2.00000
4 -23.7069 2.00000
5 -23.2140 2.00000
6 -22.5283 2.00000
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142 -2.5999 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 29749.26408-35439.70757 29281.82450 75.68185 47.32007 81.19099
Hartree 34134.24656-29082.40978 33238.82505 27.26591 55.36022 64.19990
E(xc) -1328.01917 -1329.83075 -1327.67260 0.21611 -0.05758 -0.05098
Local -68135.99916 60255.42605-66750.21996 -106.30983 -107.97028 -150.89762
n-local 892.98095 907.40235 909.83074 -0.92757 -0.24822 2.41174
augment -23.35845 -20.48354 -23.81070 -0.02531 0.13433 1.04110
Kinetic 4559.95221 4546.92579 4510.35186 2.41286 4.67886 1.73151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3763229 -18.1207892 -16.3144577 -1.6859790 -0.7825875 -0.3733646
in kB -4.8572098 -13.8036415 -12.4276555 -1.2843066 -0.5961416 -0.2844131
external PRESSURE = -10.3628356 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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0.397E+02 -.834E+02 0.323E+02 -.448E+02 0.842E+02 -.369E+02 0.506E+01 -.797E+00 0.449E+01 -.194E-03 0.116E-02 -.515E-03
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.527E+01 0.791E+00 -.468E+01 0.902E-04 -.283E-03 0.396E-04
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.861E+00 0.471E+01 0.118E-03 -.481E-03 -.907E-04
0.438E+02 -.870E+02 -.270E+02 -.491E+02 0.882E+02 0.314E+02 0.529E+01 -.122E+01 -.433E+01 0.263E-03 0.116E-02 -.515E-03
0.546E+02 -.105E+03 0.858E+01 -.598E+02 0.109E+03 -.120E+02 0.568E+01 -.428E+01 0.353E+01 0.682E-03 0.142E-02 -.164E-03
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.529E+01 0.855E+00 -.471E+01 0.125E-03 -.476E-03 0.136E-03
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.867E+00 0.465E+01 0.591E-04 -.283E-03 -.425E-04
-.282E+02 -.128E+03 0.344E+02 0.325E+02 0.134E+03 -.358E+02 -.433E+01 -.659E+01 0.146E+01 -.181E-03 0.183E-02 0.689E-03
0.368E+02 -.817E+02 0.299E+02 -.419E+02 0.825E+02 -.342E+02 0.508E+01 -.847E+00 0.431E+01 -.304E-03 0.131E-02 -.516E-03
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.111E+03 0.354E+02 -.529E+01 0.883E+00 -.467E+01 0.697E-04 -.290E-03 0.211E-04
-.415E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.854E+00 0.471E+01 0.129E-03 -.482E-03 -.103E-03
0.344E+02 -.854E+02 -.316E+02 -.394E+02 0.864E+02 0.360E+02 0.503E+01 -.970E+00 -.443E+01 -.780E-04 0.112E-02 -.385E-03
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.838E+00 -.471E+01 0.115E-03 -.479E-03 0.127E-03
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.526E+01 0.827E+00 0.466E+01 0.501E-04 -.280E-03 -.415E-04
0.478E+01 -.464E+02 -.483E+01 -.464E+01 0.387E+02 0.445E+01 -.151E+00 0.765E+01 0.384E+00 0.311E-03 -.289E-02 -.421E-03
0.667E+02 -.571E+03 -.101E+03 -.738E+02 0.585E+03 0.104E+03 0.694E+01 -.135E+02 -.257E+01 0.336E-02 0.111E-02 -.183E-02
-.227E+03 -.797E+03 -.727E+02 0.270E+03 0.813E+03 0.624E+02 -.432E+02 -.160E+02 0.104E+02 -.103E-01 0.510E-02 -.609E-02
0.849E+02 -.820E+03 0.360E+03 -.939E+02 0.835E+03 -.403E+03 0.886E+01 -.147E+02 0.426E+02 0.684E-02 0.653E-02 0.104E-01
0.423E+02 -.801E+03 -.331E+03 -.545E+02 0.818E+03 0.375E+03 0.124E+02 -.170E+02 -.432E+02 -.494E-02 0.433E-02 -.146E-01
0.213E+03 -.743E+03 -.944E+01 -.246E+03 0.750E+03 0.209E+02 0.334E+02 -.676E+01 -.115E+02 0.986E-02 0.859E-02 0.675E-02
0.219E+02 -.804E+03 -.383E+02 -.230E+02 0.854E+03 0.408E+02 0.104E+01 -.495E+02 -.248E+01 0.848E-03 -.119E-01 -.150E-02
-.235E+03 -.786E+03 0.242E+03 0.259E+03 0.795E+03 -.251E+03 -.241E+02 -.101E+02 0.792E+01 -.102E-01 0.622E-02 0.223E-01
-----------------------------------------------------------------------------------------------
-.612E+02 0.610E+02 0.258E+02 0.114E-12 -.307E-11 -.114E-12 0.613E+02 -.612E+02 -.258E+02 -.143E-02 0.137E+00 0.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50805 7.79066 0.68459 -0.003678 0.016581 0.016117
6.51069 9.75733 4.82229 0.009602 -0.005150 0.010758
0.76135 7.78683 2.09496 -0.009019 0.009500 -0.005443
0.76332 9.71631 3.45331 -0.019857 -0.015822 -0.013891
6.57525 13.69222 4.75385 -0.002838 -0.027200 -0.066591
0.80611 13.62891 3.33031 0.076801 -0.007360 0.037082
6.53486 11.62758 0.69598 -0.007092 -0.001203 -0.017550
6.47844 5.81605 4.79287 -0.000204 -0.001429 -0.009161
0.77104 11.62068 2.10408 0.016288 -0.014457 -0.021759
0.73047 5.79831 3.40316 -0.002796 0.011008 0.001457
2.65692 16.77098 5.60184 0.224471 -0.027164 -0.028111
6.50979 7.79817 6.12215 -0.000133 -0.000080 0.004883
6.51936 9.72885 10.17307 -0.009195 -0.021969 -0.012015
0.76445 7.82774 7.52147 -0.007281 -0.025059 -0.026233
0.76753 9.81478 8.79392 0.005110 -0.060416 0.055140
6.52075 13.62964 10.28118 0.063617 0.004259 -0.026999
0.81286 13.73875 8.96824 -0.075359 -0.452478 0.109749
6.52059 11.74647 6.10471 -0.001758 -0.012812 0.032343
6.47893 5.79751 10.21617 -0.000495 0.020990 0.000527
0.76546 11.82077 7.52408 0.004351 -0.044808 0.014152
0.73340 5.82784 8.82941 -0.002468 -0.003513 0.018911
2.67493 7.78495 0.68317 0.007764 0.013156 0.020082
2.67759 9.78583 4.82262 0.005150 0.010587 -0.017326
4.58946 7.79564 2.09656 0.012162 -0.002946 -0.017061
4.59555 9.72686 3.45346 0.032909 -0.026572 -0.011616
2.74374 13.73084 4.71190 -0.007026 -0.265749 -0.151578
4.67136 13.63184 3.32871 -0.075260 0.010832 0.081442
2.69746 11.59677 0.74050 0.029872 -0.018669 -0.019830
2.64603 5.82388 4.79114 0.004824 -0.014866 -0.018369
4.63099 11.62319 2.09168 0.014018 0.024979 0.051932
4.56216 5.80403 3.40284 0.007054 0.015453 0.003273
2.67400 7.81454 6.11180 0.009719 -0.020979 0.031834
2.67701 9.72415 10.17991 0.018025 -0.005940 -0.009622
4.58828 7.80689 7.51498 0.013259 0.004117 -0.000279
4.59559 9.78036 8.80586 0.009537 -0.012476 0.033899
2.70373 13.57885 10.33931 0.034933 0.017504 -0.028123
4.58790 13.67520 8.93076 0.053226 -0.001435 0.035855
2.67555 11.78054 6.10622 0.015667 0.112001 -0.035307
2.64749 5.79488 10.21743 0.005093 0.000416 -0.002974
4.59594 11.76386 7.50569 0.002524 0.030908 0.009792
4.56191 5.81367 8.82829 0.006338 0.001054 0.009428
4.55686 16.71943 8.06563 -0.179826 -0.029752 0.040494
2.81757 15.10865 5.55640 0.073105 0.281063 0.099553
0.84284 14.93955 2.28652 -0.006874 -0.022937 -0.017123
2.56386 4.52295 5.86231 -0.002806 0.004798 0.020011
0.64638 4.48849 2.34235 0.003105 0.007066 -0.004634
2.80047 14.90750 0.52554 0.011324 0.012376 0.048960
1.10345 15.18527 8.26139 -0.538067 0.474923 -0.321106
2.56202 4.48875 0.44468 0.000824 -0.006748 0.006119
0.64817 4.54030 7.74220 0.000878 0.006161 -0.010564
6.61750 14.98371 5.77805 0.113548 0.087606 0.030264
4.71391 14.95684 2.30348 0.025922 -0.010625 -0.029914
6.39404 4.51422 5.86332 0.002601 0.001683 0.009150
4.47968 4.49499 2.34058 0.001348 0.012806 -0.004378
6.59252 14.94728 0.48528 0.004852 0.019704 0.019287
4.57173 15.08116 8.07901 0.017124 0.077326 0.012626
6.39481 4.48967 0.44221 0.007542 0.010690 0.000275
4.48024 4.52294 7.74484 0.002456 0.003956 -0.005122
0.08024 15.02081 1.62799 -0.033988 0.043446 -0.023021
7.15344 4.43423 6.51699 0.000489 -0.005076 -0.001269
1.40366 4.39949 1.68877 0.000830 -0.000428 0.005987
2.01888 15.04840 1.14638 -0.002932 0.015074 0.029817
0.37350 15.69008 7.82941 0.456686 -0.080400 0.070039
7.15245 4.40148 1.09541 -0.002618 -0.003968 -0.003233
1.40961 4.44916 7.09210 -0.000341 0.005390 0.003398
7.15996 15.77748 5.56966 -0.038339 0.027633 0.068109
3.93589 15.04576 1.65924 0.006318 0.015600 0.000324
3.32439 4.43026 6.51252 0.000295 0.009139 -0.000715
5.23723 4.40683 1.68698 -0.004151 -0.002675 0.008365
5.82808 15.05479 1.13976 0.015445 0.018577 0.001509
3.32025 4.40284 1.09760 -0.003065 -0.005577 -0.003102
5.24052 4.43778 7.09237 0.000334 -0.005501 0.004732
3.30105 19.15729 7.16896 -0.009638 -0.066453 0.008722
3.38512 17.40761 7.04079 -0.192379 0.353133 0.041303
6.04952 17.18712 7.74319 -0.013648 -0.015564 0.080006
2.33340 17.25110 4.10275 -0.107618 0.152285 -0.198664
4.17572 17.23689 9.52319 0.152306 -0.068207 0.256430
1.06024 16.89038 6.09678 0.194358 -0.029654 -0.091082
3.28062 20.11947 7.21806 -0.014843 0.058615 0.014205
4.40400 17.33239 5.29762 -0.398411 -0.558278 -0.204573
-----------------------------------------------------------------------------------
total drift: 0.059553 -0.002373 0.040555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4784954968 eV
energy without entropy= -445.4273058830 energy(sigma->0) = -445.46143229
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.922 0.056 1.703
2 0.723 0.928 0.061 1.712
3 0.724 0.924 0.057 1.705
4 0.723 0.933 0.062 1.719
5 0.707 0.921 0.166 1.793
6 0.713 0.918 0.153 1.784
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.059 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.895 0.463 1.955
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.711 0.926 0.152 1.789
17 0.707 0.934 0.173 1.814
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.770
20 0.728 0.913 0.055 1.695
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.922 0.056 1.703
25 0.723 0.932 0.062 1.718
26 0.704 0.917 0.182 1.803
27 0.714 0.915 0.152 1.781
28 0.726 0.944 0.060 1.731
29 0.706 0.914 0.148 1.769
30 0.726 0.941 0.059 1.726
31 0.706 0.916 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.710 0.935 0.154 1.800
37 0.703 0.919 0.170 1.792
38 0.726 0.916 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.698
41 0.706 0.914 0.148 1.769
42 0.628 0.957 0.489 2.074
43 1.237 2.971 0.005 4.213
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.938 0.009 4.194
48 1.249 2.935 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.248 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.972 0.005 4.213
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 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 0.145 0.005 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.135 0.006 0.000 0.141
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.007 0.001 0.144
74 1.028 2.027 0.007 3.062
75 1.474 3.749 0.006 5.229
76 1.474 3.754 0.006 5.233
77 1.475 3.749 0.006 5.230
78 1.470 3.749 0.004 5.224
79 1.471 3.747 0.007 5.225
80 1.488 3.658 0.003 5.149
--------------------------------------------------
tot 61.83 110.35 5.03 177.21
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 798.404
User time (sec): 796.636
System time (sec): 1.768
Elapsed time (sec): 798.447
Maximum memory used (kb): 1579132.
Average memory used (kb): N/A
Minor page faults: 168969
Major page faults: 0
Voluntary context switches: 8375