./iterations/neb0_image07_iter70_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 23:51:31
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 6 2.37 18 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 0.346 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 0.812- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.36 37 2.36 7 2.36
17 0.106 0.542 0.827- 48 1.63 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 2.38 18 2.38 38 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 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 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 0.609 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 2.34 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 13 2.36 33 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 0.465 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 0.367 0.596 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 0.143 0.600 0.763- 63 0.98 17 1.63
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 0.011 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 0.050 0.620 0.722- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.935 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 0.661- 79 0.96
74 0.442 0.687 0.649- 42 1.70 11 1.73
75 0.789 0.679 0.715- 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 0.574 0.685 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)
0.849257470 0.307618170 0.063165820
0.849627700 0.385262790 0.444946630
0.099330350 0.307460860 0.193274990
0.099567500 0.383636860 0.318600740
0.857979080 0.540681610 0.438574190
0.105220670 0.538129460 0.307337830
0.852576800 0.459094990 0.064295310
0.845406670 0.229646330 0.442243900
0.100586970 0.458825010 0.194062660
0.095317580 0.228947370 0.314017850
0.346463540 0.662079950 0.516908210
0.849499530 0.307913410 0.564928120
0.850676040 0.384142920 0.938717860
0.099733280 0.309066130 0.694024310
0.100153850 0.387515080 0.811560750
0.850943020 0.538123210 0.948714220
0.105888580 0.542456510 0.827318160
0.850906560 0.463814720 0.563242150
0.845467980 0.228918870 0.942682140
0.099896580 0.466710860 0.694179080
0.095697420 0.230104150 0.814750480
0.349071360 0.307402400 0.063046090
0.349417130 0.386339770 0.444929010
0.598923180 0.307806100 0.193408130
0.599740180 0.384040180 0.318636420
0.357923780 0.542134600 0.434740360
0.609375440 0.538339470 0.307341230
0.352028220 0.457927770 0.068310270
0.345295250 0.229928590 0.442079760
0.604207830 0.458984890 0.193175390
0.595346330 0.229180780 0.313994840
0.348947060 0.308519010 0.564020250
0.349400480 0.383979540 0.939349320
0.598773170 0.308259540 0.693436260
0.599717170 0.386179760 0.812574400
0.352711130 0.536196230 0.953921100
0.598736860 0.539960270 0.824058940
0.349224800 0.465163680 0.563356890
0.345492940 0.228814730 0.942794630
0.599809090 0.464504130 0.692531960
0.595316830 0.229555850 0.814637950
0.594751560 0.660155590 0.744250660
0.367401700 0.596486890 0.512799770
0.110060550 0.589863460 0.210940310
0.334564860 0.178564920 0.540932090
0.084342440 0.177230230 0.216132520
0.365394700 0.588639440 0.048422340
0.143151220 0.599697420 0.762963620
0.334331940 0.177245610 0.041032100
0.084580750 0.179280190 0.714393090
0.863535440 0.591660970 0.533200440
0.615129510 0.590577730 0.212519260
0.834387190 0.178249480 0.541033540
0.584577290 0.177495790 0.215974160
0.860356850 0.590173570 0.044745660
0.596659160 0.595496840 0.745476740
0.834496810 0.177284010 0.040805470
0.584639260 0.178599730 0.714643110
0.010547550 0.593130700 0.150201630
0.933489910 0.175086570 0.601346600
0.183171040 0.173714910 0.155830910
0.263458470 0.594168430 0.105793110
0.049769450 0.619728840 0.721919200
0.933362650 0.173795170 0.101078680
0.183951280 0.175675780 0.654412910
0.934842800 0.622918290 0.514452720
0.513652510 0.594095080 0.153061410
0.433807790 0.174918650 0.600937350
0.683436590 0.174007940 0.155670510
0.760641490 0.594426660 0.105156020
0.433278310 0.173850680 0.101276920
0.683856650 0.175232300 0.654443920
0.431098010 0.756194440 0.661163070
0.442268630 0.687407840 0.649318620
0.789494820 0.678623570 0.714790970
0.304046690 0.681062510 0.378685000
0.545132590 0.680569480 0.878723940
0.138339180 0.666945710 0.562998700
0.428356400 0.794190780 0.665856450
0.574023250 0.684621600 0.488979180
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)
0.84925747 0.30761817 0.06316582
0.84962770 0.38526279 0.44494663
0.09933035 0.30746086 0.19327499
0.09956750 0.38363686 0.31860074
0.85797908 0.54068161 0.43857419
0.10522067 0.53812946 0.30733783
0.85257680 0.45909499 0.06429531
0.84540667 0.22964633 0.44224390
0.10058697 0.45882501 0.19406266
0.09531758 0.22894737 0.31401785
0.34646354 0.66207995 0.51690821
0.84949953 0.30791341 0.56492812
0.85067604 0.38414292 0.93871786
0.09973328 0.30906613 0.69402431
0.10015385 0.38751508 0.81156075
0.85094302 0.53812321 0.94871422
0.10588858 0.54245651 0.82731816
0.85090656 0.46381472 0.56324215
0.84546798 0.22891887 0.94268214
0.09989658 0.46671086 0.69417908
0.09569742 0.23010415 0.81475048
0.34907136 0.30740240 0.06304609
0.34941713 0.38633977 0.44492901
0.59892318 0.30780610 0.19340813
0.59974018 0.38404018 0.31863642
0.35792378 0.54213460 0.43474036
0.60937544 0.53833947 0.30734123
0.35202822 0.45792777 0.06831027
0.34529525 0.22992859 0.44207976
0.60420783 0.45898489 0.19317539
0.59534633 0.22918078 0.31399484
0.34894706 0.30851901 0.56402025
0.34940048 0.38397954 0.93934932
0.59877317 0.30825954 0.69343626
0.59971717 0.38617976 0.81257440
0.35271113 0.53619623 0.95392110
0.59873686 0.53996027 0.82405894
0.34922480 0.46516368 0.56335689
0.34549294 0.22881473 0.94279463
0.59980909 0.46450413 0.69253196
0.59531683 0.22955585 0.81463795
0.59475156 0.66015559 0.74425066
0.36740170 0.59648689 0.51279977
0.11006055 0.58986346 0.21094031
0.33456486 0.17856492 0.54093209
0.08434244 0.17723023 0.21613252
0.36539470 0.58863944 0.04842234
0.14315122 0.59969742 0.76296362
0.33433194 0.17724561 0.04103210
0.08458075 0.17928019 0.71439309
0.86353544 0.59166097 0.53320044
0.61512951 0.59057773 0.21251926
0.83438719 0.17824948 0.54103354
0.58457729 0.17749579 0.21597416
0.86035685 0.59017357 0.04474566
0.59665916 0.59549684 0.74547674
0.83449681 0.17728401 0.04080547
0.58463926 0.17859973 0.71464311
0.01054755 0.59313070 0.15020163
0.93348991 0.17508657 0.60134660
0.18317104 0.17371491 0.15583091
0.26345847 0.59416843 0.10579311
0.04976945 0.61972884 0.72191920
0.93336265 0.17379517 0.10107868
0.18395128 0.17567578 0.65441291
0.93484280 0.62291829 0.51445272
0.51365251 0.59409508 0.15306141
0.43380779 0.17491865 0.60093735
0.68343659 0.17400794 0.15567051
0.76064149 0.59442666 0.10515602
0.43327831 0.17385068 0.10127692
0.68385665 0.17523230 0.65444392
0.43109801 0.75619444 0.66116307
0.44226863 0.68740784 0.64931862
0.78949482 0.67862357 0.71479097
0.30404669 0.68106251 0.37868500
0.54513259 0.68056948 0.87872394
0.13833918 0.66694571 0.56299870
0.42835640 0.79419078 0.66585645
0.57402325 0.68462160 0.48897918
position of ions in cartesian coordinates (Angst):
6.50794492 7.79079930 0.68454441
6.51078203 9.75724247 4.82200232
0.76117841 7.78681523 2.09457132
0.76299571 9.71606384 3.45275906
6.57477949 13.69341059 4.75294253
0.80631652 13.62877433 3.33069997
6.53338128 11.62713154 0.69678499
6.47843585 5.81606888 4.79271213
0.77080801 11.62029397 2.10310750
0.73042815 5.79836688 3.40309309
2.65498475 16.76796923 5.60186867
6.50979985 7.79827660 6.12227292
6.51881556 9.72888042 10.17312952
0.76426610 7.82747062 7.52132189
0.76748897 9.81428442 8.79509485
6.52086146 13.62861604 10.28146267
0.81143478 13.73836206 8.96586200
6.52058206 11.74666436 6.10400162
6.47890568 5.79764509 10.21609145
0.76551748 11.82001258 7.52299918
0.73333890 5.82766372 8.82966279
2.67496874 7.78533466 0.68324687
2.67761841 9.78451828 4.82181136
4.58960822 7.79555885 2.09601419
4.59586897 9.72627841 3.45314573
2.74280572 13.73020931 4.71139431
4.66970493 13.63409309 3.33073682
2.69762745 11.59757029 0.74029616
2.64603203 5.82321746 4.79093330
4.63010502 11.62434312 2.09349193
4.56219846 5.80427827 3.40284372
2.67401622 7.81361415 6.11243409
2.67749082 9.72474263 10.17997281
4.58845868 7.80704276 7.51494904
4.59569265 9.78046584 8.80608004
2.70286066 13.57981296 10.33789098
4.58818043 13.67514179 8.93054099
2.67614456 11.78082839 6.10524509
2.64754695 5.79500761 10.21731053
4.59639704 11.76412450 7.50514891
4.56197240 5.81377737 8.82844327
4.55764068 16.71923250 8.06563791
2.81543597 15.10674627 5.55734444
0.84340500 14.93899996 2.28601498
2.56380398 4.52237088 5.86222170
0.64632455 4.48856825 2.34228431
2.80005613 14.90800019 0.52476549
1.09698211 15.18805680 8.26843512
2.56201909 4.48895777 0.44467554
0.64815075 4.54048595 7.74206366
6.61735843 14.98452406 5.77843180
4.71379895 14.95708971 2.30312648
6.39399248 4.51438198 5.86332114
4.47967423 4.49529388 2.34056813
6.59300058 14.94685387 0.48492035
4.57225881 15.08167207 8.07892526
6.39483250 4.48993029 0.44221949
4.48014911 4.52325248 7.74477319
0.08082693 15.02174673 1.62777412
7.15342653 4.43427749 6.51694945
1.40365800 4.39953855 1.68878009
2.01890860 15.04802849 1.14650744
0.38138827 15.69537655 7.82362607
7.15245132 4.40157123 1.09541594
1.40963705 4.44919994 7.09204285
7.16379386 15.77615320 5.57525788
3.93617055 15.04617082 1.65876630
3.32431248 4.43002471 6.51251431
5.23724293 4.40695989 1.68704179
5.82887180 15.05456848 1.13960313
3.32025502 4.40297709 1.09756431
5.24046189 4.43796828 7.09237892
3.30354716 19.15153163 7.16519609
3.38914874 17.40942844 7.03683471
6.04997776 17.18695626 7.74637559
2.32994019 17.24872534 4.10390780
4.17740555 17.23623876 9.52295981
1.06010697 16.89120044 6.10136329
3.28253793 20.11383453 7.21605947
4.39879757 17.33886357 5.29919451
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 4210 (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) : 0.2102036E+04 (-0.1160332E+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 = 23594.82601978
-Hartree energ DENC = -37770.01986711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05727018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01273411
eigenvalues EBANDS = -532.92724003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.03626982 eV
energy without entropy = 2102.02353570 energy(sigma->0) = 2102.03202511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241703E+04 (-0.2152771E+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 = 23594.82601978
-Hartree energ DENC = -37770.01986711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05727018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03796366
eigenvalues EBANDS = -2774.57996253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.66715046 eV
energy without entropy = -139.62918680 energy(sigma->0) = -139.65449590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3255779E+03 (-0.3216091E+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 = 23594.82601978
-Hartree energ DENC = -37770.01986711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05727018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02460570
eigenvalues EBANDS = -3100.17122221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.24505217 eV
energy without entropy = -465.22044647 energy(sigma->0) = -465.23685027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1274881E+02 (-0.1270095E+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 = 23594.82601978
-Hartree energ DENC = -37770.01986711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05727018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02355197
eigenvalues EBANDS = -3112.92108391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.99386015 eV
energy without entropy = -477.97030818 energy(sigma->0) = -477.98600949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4868824E+00 (-0.4866225E+00)
number of electron 326.0000074 magnetization
augmentation part 12.2257071 magnetization
Broyden mixing:
rms(total) = 0.42901E+01 rms(broyden)= 0.42867E+01
rms(prec ) = 0.44829E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -37770.01986711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05727018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02359926
eigenvalues EBANDS = -3113.40791905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.48074258 eV
energy without entropy = -478.45714332 energy(sigma->0) = -478.47287616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3010189E+02 (-0.1468554E+02)
number of electron 326.0000073 magnetization
augmentation part 9.3799728 magnetization
Broyden mixing:
rms(total) = 0.27096E+01 rms(broyden)= 0.27074E+01
rms(prec ) = 0.27644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38179.70553515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50400367
PAW double counting = 19915.97694223 -19247.08404049
entropy T*S EENTRO = 0.02270925
eigenvalues EBANDS = -2693.80082459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.37885110 eV
energy without entropy = -448.40156035 energy(sigma->0) = -448.38642085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2056735E+01 (-0.2507296E+01)
number of electron 326.0000081 magnetization
augmentation part 9.1488796 magnetization
Broyden mixing:
rms(total) = 0.13567E+01 rms(broyden)= 0.13544E+01
rms(prec ) = 0.14296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
1.2170 0.7870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38225.23323646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35298039
PAW double counting = 26856.52819101 -26187.52290606
entropy T*S EENTRO = 0.01233255
eigenvalues EBANDS = -2650.16737147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32211606 eV
energy without entropy = -446.33444861 energy(sigma->0) = -446.32622691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.1745954E+01 (-0.4313313E+01)
number of electron 326.0000075 magnetization
augmentation part 8.9465621 magnetization
Broyden mixing:
rms(total) = 0.10055E+01 rms(broyden)= 0.10022E+01
rms(prec ) = 0.10788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
1.2853 1.2853 0.4950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38235.84389312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21673444
PAW double counting = 30901.91844437 -30232.72072611
entropy T*S EENTRO = 0.01259623
eigenvalues EBANDS = -2644.35911964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.06806985 eV
energy without entropy = -448.08066607 energy(sigma->0) = -448.07226859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2091381E+01 (-0.2581846E+00)
number of electron 326.0000070 magnetization
augmentation part 9.0535196 magnetization
Broyden mixing:
rms(total) = 0.64457E+00 rms(broyden)= 0.64408E+00
rms(prec ) = 0.70633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
1.9518 1.0864 1.0864 0.5858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38246.97668384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.32051843
PAW double counting = 32911.14518768 -32241.64580642
entropy T*S EENTRO = 0.01338701
eigenvalues EBANDS = -2632.54118528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97668842 eV
energy without entropy = -445.99007543 energy(sigma->0) = -445.98115076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.8700678E+00 (-0.2040198E+01)
number of electron 326.0000078 magnetization
augmentation part 9.5134859 magnetization
Broyden mixing:
rms(total) = 0.87309E+00 rms(broyden)= 0.86747E+00
rms(prec ) = 0.98019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
2.3469 0.9947 0.9947 0.5737 0.5737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38273.57937430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13541393
PAW double counting = 34165.71124564 -33496.00881179
entropy T*S EENTRO = -0.02057313
eigenvalues EBANDS = -2608.79255049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84675617 eV
energy without entropy = -446.82618304 energy(sigma->0) = -446.83989846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1443005E+01 (-0.1388453E+00)
number of electron 326.0000073 magnetization
augmentation part 9.2314462 magnetization
Broyden mixing:
rms(total) = 0.17055E+00 rms(broyden)= 0.16219E+00
rms(prec ) = 0.17231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
2.3384 1.0244 1.0244 0.4629 0.4893 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38287.57907472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44200632
PAW double counting = 35021.90640289 -34352.43860043
entropy T*S EENTRO = -0.03667444
eigenvalues EBANDS = -2594.40570504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40375143 eV
energy without entropy = -445.36707699 energy(sigma->0) = -445.39152662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9669548E-01 (-0.7052012E-01)
number of electron 326.0000076 magnetization
augmentation part 9.2929443 magnetization
Broyden mixing:
rms(total) = 0.29619E+00 rms(broyden)= 0.29549E+00
rms(prec ) = 0.33252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
2.2968 1.0526 1.0526 0.7675 0.7675 0.4745 0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38288.79527626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49155272
PAW double counting = 34995.26370955 -34325.79615346
entropy T*S EENTRO = -0.06752487
eigenvalues EBANDS = -2593.30464856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50044691 eV
energy without entropy = -445.43292204 energy(sigma->0) = -445.47793862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.1834647E-01 (-0.9923794E-01)
number of electron 326.0000072 magnetization
augmentation part 9.1278498 magnetization
Broyden mixing:
rms(total) = 0.24212E+00 rms(broyden)= 0.23872E+00
rms(prec ) = 0.27337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
2.3391 1.5366 0.8026 0.8026 1.0448 0.8754 0.6239 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38288.16923238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62727886
PAW double counting = 34962.06666120 -34292.58976782
entropy T*S EENTRO = -0.02223799
eigenvalues EBANDS = -2594.13938925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51879338 eV
energy without entropy = -445.49655539 energy(sigma->0) = -445.51138072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.5082796E-01 (-0.1875755E-01)
number of electron 326.0000075 magnetization
augmentation part 9.2347644 magnetization
Broyden mixing:
rms(total) = 0.10588E+00 rms(broyden)= 0.10372E+00
rms(prec ) = 0.11648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.5942 2.5942 0.9105 0.9105 0.7179 0.7179 0.6354 0.6354 0.3264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38290.88684627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68126749
PAW double counting = 34846.64813870 -34177.09378240
entropy T*S EENTRO = -0.06236833
eigenvalues EBANDS = -2591.46226860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46796542 eV
energy without entropy = -445.40559709 energy(sigma->0) = -445.44717598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1421827E-01 (-0.2414440E-02)
number of electron 326.0000075 magnetization
augmentation part 9.2536357 magnetization
Broyden mixing:
rms(total) = 0.15280E+00 rms(broyden)= 0.15255E+00
rms(prec ) = 0.17423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.6612 2.5706 0.9753 0.9753 0.6855 0.6855 0.7826 0.7826 0.5822 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38292.76728722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80200108
PAW double counting = 34723.21545055 -34053.62558880
entropy T*S EENTRO = -0.06625152
eigenvalues EBANDS = -2589.74840177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48218370 eV
energy without entropy = -445.41593217 energy(sigma->0) = -445.46009986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.6781429E-02 (-0.4201168E-02)
number of electron 326.0000073 magnetization
augmentation part 9.1708762 magnetization
Broyden mixing:
rms(total) = 0.98012E-01 rms(broyden)= 0.95870E-01
rms(prec ) = 0.10970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
2.8531 2.3783 1.0874 1.0874 0.8224 0.8224 0.6659 0.6659 0.6623 0.5486
0.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38293.30529051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89584372
PAW double counting = 34762.12771367 -34092.56844057
entropy T*S EENTRO = -0.03279443
eigenvalues EBANDS = -2589.30032813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47540227 eV
energy without entropy = -445.44260784 energy(sigma->0) = -445.46447079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1889650E-02 (-0.7377328E-03)
number of electron 326.0000073 magnetization
augmentation part 9.1724959 magnetization
Broyden mixing:
rms(total) = 0.86651E-01 rms(broyden)= 0.86611E-01
rms(prec ) = 0.98563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.7555 2.2894 1.3004 0.9966 0.8573 0.8573 0.6074 0.6074 0.7844 0.7844
0.5825 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38294.00274642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93385703
PAW double counting = 34772.79053148 -34103.23537671
entropy T*S EENTRO = -0.03592997
eigenvalues EBANDS = -2588.63552130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47729192 eV
energy without entropy = -445.44136195 energy(sigma->0) = -445.46531526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3060065E-02 (-0.1556268E-03)
number of electron 326.0000074 magnetization
augmentation part 9.1811633 magnetization
Broyden mixing:
rms(total) = 0.55213E-01 rms(broyden)= 0.55165E-01
rms(prec ) = 0.62764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
2.6285 2.3125 1.4562 0.9023 0.9023 0.9846 0.9846 0.6570 0.6570 0.6607
0.6607 0.3373 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38294.24315315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94020367
PAW double counting = 34772.86644048 -34103.31224466
entropy T*S EENTRO = -0.04181259
eigenvalues EBANDS = -2588.39155958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47423185 eV
energy without entropy = -445.43241926 energy(sigma->0) = -445.46029432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3814847E-03 (-0.1883364E-03)
number of electron 326.0000074 magnetization
augmentation part 9.1968948 magnetization
Broyden mixing:
rms(total) = 0.12439E-01 rms(broyden)= 0.11746E-01
rms(prec ) = 0.13878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
3.2502 2.5081 1.9615 0.9497 0.9497 1.0803 1.0803 0.6522 0.6522 0.9480
0.7041 0.7041 0.5657 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38294.16605796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92478685
PAW double counting = 34753.77750233 -34084.21955386
entropy T*S EENTRO = -0.04912108
eigenvalues EBANDS = -2588.44930063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47385037 eV
energy without entropy = -445.42472929 energy(sigma->0) = -445.45747667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3796063E-02 (-0.1340022E-03)
number of electron 326.0000074 magnetization
augmentation part 9.2057879 magnetization
Broyden mixing:
rms(total) = 0.14631E-01 rms(broyden)= 0.14337E-01
rms(prec ) = 0.16542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
3.3822 2.5166 2.2615 0.9432 0.9432 0.6551 0.6551 0.9712 0.9381 0.9381
0.7907 0.6961 0.6961 0.5637 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38294.35295457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93341606
PAW double counting = 34719.79449857 -34050.23639211
entropy T*S EENTRO = -0.05296638
eigenvalues EBANDS = -2588.27114197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47764643 eV
energy without entropy = -445.42468005 energy(sigma->0) = -445.45999097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9792344E-03 (-0.3290807E-04)
number of electron 326.0000074 magnetization
augmentation part 9.2106264 magnetization
Broyden mixing:
rms(total) = 0.24676E-01 rms(broyden)= 0.24633E-01
rms(prec ) = 0.28162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
3.3338 2.4843 2.2979 0.9339 0.9339 0.9925 0.9925 0.6569 0.6569 0.8142
0.8142 0.6776 0.6776 0.5604 0.3370 0.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38294.30720145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93186129
PAW double counting = 34721.98244170 -34052.42249302
entropy T*S EENTRO = -0.05434388
eigenvalues EBANDS = -2588.31678429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47862567 eV
energy without entropy = -445.42428179 energy(sigma->0) = -445.46051104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.8768195E-05 (-0.4325497E-05)
number of electron 326.0000074 magnetization
augmentation part 9.2106264 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23594.82601978
-Hartree energ DENC = -38294.29478575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93338852
PAW double counting = 34725.95935954 -34056.39954528
entropy T*S EENTRO = -0.05390160
eigenvalues EBANDS = -2588.33102630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47861690 eV
energy without entropy = -445.42471530 energy(sigma->0) = -445.46064970
--------------------------------------------------------------------------------------------------------
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 -89.7723 2 -89.7939 3 -89.7675 4 -89.7662 5 -89.9523
6 -89.9538 7 -89.6341 8 -90.1142 9 -89.6318 10 -90.1038
11 -90.2751 12 -89.7360 13 -89.7656 14 -89.7490 15 -89.8125
16 -89.8630 17 -89.8062 18 -89.7574 19 -90.1086 20 -89.7529
21 -90.1168 22 -89.7638 23 -89.8210 24 -89.7731 25 -89.7680
26 -89.9747 27 -89.9408 28 -89.6018 29 -90.1186 30 -89.6213
31 -90.1073 32 -89.7517 33 -89.7694 34 -89.7471 35 -89.8174
36 -89.8110 37 -89.9903 38 -89.7687 39 -90.1009 40 -89.7871
41 -90.1162 42 -90.4451 43 -76.3020 44 -76.6815 45 -76.8994
46 -76.8954 47 -76.6571 48 -76.4223 49 -76.8946 50 -76.8981
51 -76.4637 52 -76.6756 53 -76.8890 54 -76.8970 55 -76.6788
56 -76.5720 57 -76.9010 58 -76.8914 59 -39.8679 60 -40.2042
61 -40.2302 62 -39.8761 63 -40.1444 64 -40.2357 65 -40.2050
66 -40.1677 67 -39.8021 68 -40.2144 69 -40.2311 70 -39.8382
71 -40.2310 72 -40.1995 73 -38.2378 74 -68.9025 75 -80.7673
76 -79.8655 77 -80.5764 78 -79.9592 79 -78.2191 80 -79.8505
E-fermi : -0.8092 XC(G=0): -5.5562 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1164 2.00000
2 -24.6004 2.00000
3 -24.4456 2.00000
4 -23.7422 2.00000
5 -23.2698 2.00000
6 -22.5460 2.00000
7 -21.6338 2.00000
8 -21.5900 2.00000
9 -21.5000 2.00000
10 -21.1052 2.00000
11 -21.1028 2.00000
12 -21.1011 2.00000
13 -21.0971 2.00000
14 -20.9134 2.00000
15 -20.8999 2.00000
16 -20.7656 2.00000
17 -20.6857 2.00000
18 -20.6658 2.00000
19 -20.6093 2.00000
20 -20.6053 2.00000
21 -20.3614 2.00000
22 -20.3099 2.00000
23 -15.4508 2.00000
24 -12.2780 2.00000
25 -11.5918 2.00000
26 -11.2782 2.00000
27 -11.2041 2.00000
28 -10.8578 2.00000
29 -10.8189 2.00000
30 -10.6496 2.00000
31 -10.5232 2.00000
32 -10.3342 2.00000
33 -10.3157 2.00000
34 -10.2110 2.00000
35 -10.2066 2.00000
36 -10.0931 2.00000
37 -10.0706 2.00000
38 -9.9839 2.00000
39 -9.9699 2.00000
40 -9.9452 2.00000
41 -9.6277 2.00000
42 -9.5682 2.00000
43 -9.5483 2.00000
44 -9.5294 2.00000
45 -9.4043 2.00000
46 -9.2178 2.00000
47 -9.2024 2.00000
48 -9.0814 2.00000
49 -8.9868 2.00000
50 -8.7620 2.00000
51 -8.7449 2.00000
52 -8.6198 2.00000
53 -8.5666 2.00000
54 -8.3948 2.00000
55 -8.2608 2.00000
56 -8.0311 2.00000
57 -7.8616 2.00000
58 -7.8278 2.00000
59 -7.7148 2.00000
60 -7.6935 2.00000
61 -7.5824 2.00000
62 -7.5549 2.00000
63 -7.4961 2.00000
64 -7.3302 2.00000
65 -7.0613 2.00000
66 -7.0046 2.00000
67 -6.9314 2.00000
68 -6.8720 2.00000
69 -6.8394 2.00000
70 -6.7815 2.00000
71 -6.7672 2.00000
72 -6.7122 2.00000
73 -6.6795 2.00000
74 -6.6282 2.00000
75 -6.4824 2.00000
76 -6.4299 2.00000
77 -6.3296 2.00000
78 -6.2496 2.00000
79 -6.2051 2.00000
80 -6.1417 2.00000
81 -5.8608 2.00000
82 -5.7578 2.00000
83 -5.6761 2.00000
84 -5.6689 2.00000
85 -5.6274 2.00000
86 -5.6213 2.00000
87 -5.6071 2.00000
88 -5.5100 2.00000
89 -5.4934 2.00000
90 -5.3943 2.00000
91 -5.3672 2.00000
92 -5.2141 2.00000
93 -5.0732 2.00000
94 -5.0172 2.00000
95 -4.9678 2.00000
96 -4.9298 2.00000
97 -4.9191 2.00000
98 -4.9114 2.00000
99 -4.8819 2.00000
100 -4.8285 2.00000
101 -4.7215 2.00000
102 -4.6742 2.00000
103 -4.6389 2.00000
104 -4.6262 2.00000
105 -4.5834 2.00000
106 -4.5520 2.00000
107 -4.5322 2.00000
108 -4.5287 2.00000
109 -4.4535 2.00000
110 -4.4210 2.00000
111 -4.3786 2.00000
112 -4.3541 2.00000
113 -4.3456 2.00000
114 -4.2936 2.00000
115 -4.2501 2.00000
116 -4.1350 2.00000
117 -4.0529 2.00000
118 -4.0397 2.00000
119 -4.0303 2.00000
120 -4.0120 2.00000
121 -3.9927 2.00000
122 -3.9617 2.00000
123 -3.9188 2.00000
124 -3.7854 2.00000
125 -3.6843 2.00000
126 -3.6373 2.00000
127 -3.6208 2.00000
128 -3.6072 2.00000
129 -3.5217 2.00000
130 -3.4628 2.00000
131 -3.4384 2.00000
132 -3.3979 2.00000
133 -3.3780 2.00000
134 -3.3543 2.00000
135 -3.2818 2.00000
136 -3.1098 2.00000
137 -3.0726 2.00000
138 -2.5667 2.00000
139 -2.5416 2.00000
140 -2.4977 2.00000
141 -2.3857 2.00000
142 -2.3765 2.00000
143 -2.3761 2.00000
144 -2.2713 2.00000
145 -2.2525 2.00000
146 -2.2460 2.00000
147 -2.2401 2.00000
148 -2.2060 2.00000
149 -2.1609 2.00000
150 -2.1579 2.00000
151 -2.1326 2.00000
152 -2.0820 2.00000
153 -1.9828 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 29749.07204-35437.87299 29283.56123 77.23534 46.56040 81.78067
Hartree 34129.05937-29071.48092 33232.24271 28.05710 54.56933 64.71541
E(xc) -1328.04565 -1329.85990 -1327.70181 0.21911 -0.05758 -0.04839
Local -68129.91863 60242.98929-66744.80888 -108.56547 -106.44961 -151.71866
n-local 892.31323 907.00455 909.32638 -0.92269 -0.22286 2.48380
augment -23.17984 -20.39409 -23.70810 -0.03373 0.13856 1.00521
Kinetic 4560.79706 4547.28188 4511.15336 2.34235 4.70860 1.02168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3457568 -17.7755156 -15.3784594 -1.6679717 -0.7531620 -0.7602733
in kB -4.0721687 -13.5406269 -11.7146521 -1.2705895 -0.5737266 -0.5791437
external PRESSURE = -9.7758159 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.141E+00 0.145E+03 0.273E+01 0.139E+00 -.145E+03 -.322E+01 0.354E-03 0.546E+00 0.482E+00 -.175E-04 0.226E-01 0.836E-02
-.149E+00 0.868E+02 -.225E+01 0.125E+00 -.871E+02 0.194E+01 0.329E-01 0.272E+00 0.334E+00 0.620E-03 0.331E-02 -.612E-02
-.114E+00 0.145E+03 -.218E+01 0.846E-01 -.146E+03 0.267E+01 0.223E-01 0.560E+00 -.482E+00 -.155E-03 0.247E-01 -.492E-02
0.355E+00 0.919E+02 -.869E+00 -.363E+00 -.914E+02 0.815E+00 -.614E-02 -.530E+00 0.435E-01 -.160E-03 0.757E-02 -.364E-02
0.335E+01 -.273E+02 0.589E+02 -.233E+01 0.280E+02 -.599E+02 -.103E+01 -.529E+00 0.104E+01 0.135E-01 -.158E+00 -.745E-01
0.105E+02 -.349E+02 -.344E+02 -.107E+02 0.342E+02 0.357E+02 0.230E+00 0.879E+00 -.134E+01 -.361E-02 -.130E+00 0.146E-01
-.143E+01 0.309E+02 0.161E+01 0.135E+01 -.301E+02 -.239E+01 0.717E-01 -.671E+00 0.748E+00 0.137E-03 -.417E-01 0.186E-01
-.275E+01 0.212E+03 0.516E+02 0.276E+01 -.211E+03 -.531E+02 -.831E-02 -.108E+01 0.148E+01 0.433E-04 0.415E-01 -.430E-02
0.220E+01 0.318E+02 -.859E+00 -.207E+01 -.311E+02 0.160E+01 -.109E+00 -.692E+00 -.764E+00 -.483E-04 -.272E-01 0.174E-01
-.269E+01 0.215E+03 -.501E+02 0.271E+01 -.213E+03 0.515E+02 -.146E-01 -.134E+01 -.147E+01 -.222E-03 0.411E-01 -.243E-03
0.106E+02 -.373E+03 0.234E+02 -.112E+02 0.372E+03 -.212E+02 0.105E+01 0.144E+01 -.184E+01 -.235E+00 -.289E+00 -.260E+00
-.347E+00 0.145E+03 0.264E+01 0.324E+00 -.145E+03 -.300E+01 0.225E-01 0.179E+00 0.353E+00 0.360E-03 0.230E-01 0.275E-02
-.203E+00 0.914E+02 0.116E+01 0.257E+00 -.908E+02 -.110E+01 -.605E-01 -.555E+00 -.782E-01 0.253E-03 -.502E-02 0.939E-02
-.235E+00 0.143E+03 -.388E+01 0.219E+00 -.143E+03 0.412E+01 0.111E-01 0.279E+00 -.250E+00 -.477E-04 0.205E-01 -.626E-02
0.139E+00 0.841E+02 0.281E+01 -.201E+00 -.844E+02 -.242E+01 0.692E-01 0.199E+00 -.352E+00 -.402E-03 -.995E-02 -.421E-03
-.555E+01 -.408E+02 0.375E+02 0.549E+01 0.401E+02 -.392E+02 0.126E+00 0.828E+00 0.167E+01 0.328E-02 -.129E+00 0.242E-01
0.227E+02 -.217E+02 -.406E+02 -.222E+02 0.233E+02 0.424E+02 -.559E+00 -.192E+01 -.177E+01 -.134E-01 -.159E+00 0.433E-01
-.640E+00 0.308E+02 0.101E+00 0.791E+00 -.299E+02 -.517E+00 -.155E+00 -.874E+00 0.467E+00 0.323E-02 -.550E-01 -.267E-01
-.279E+01 0.215E+03 0.504E+02 0.280E+01 -.214E+03 -.519E+02 -.613E-02 -.133E+01 0.149E+01 -.350E-04 0.402E-01 -.164E-03
0.224E+01 0.239E+02 -.230E+01 -.221E+01 -.231E+02 0.280E+01 -.185E-01 -.770E+00 -.461E+00 -.310E-02 -.730E-01 -.105E-01
-.276E+01 0.212E+03 -.521E+02 0.279E+01 -.211E+03 0.537E+02 -.275E-01 -.105E+01 -.158E+01 -.224E-03 0.404E-01 0.460E-02
-.276E+00 0.145E+03 0.272E+01 0.244E+00 -.146E+03 -.324E+01 0.387E-01 0.508E+00 0.518E+00 0.137E-03 0.226E-01 0.835E-02
-.165E-02 0.860E+02 -.264E+01 -.463E-01 -.863E+02 0.226E+01 0.563E-01 0.330E+00 0.375E+00 -.476E-03 0.246E-02 -.643E-02
-.438E+00 0.145E+03 -.216E+01 0.400E+00 -.145E+03 0.266E+01 0.492E-01 0.549E+00 -.504E+00 0.223E-03 0.246E-01 -.510E-02
0.904E-01 0.915E+02 -.998E+00 0.112E-01 -.910E+02 0.914E+00 -.731E-01 -.517E+00 0.769E-01 0.343E-03 0.689E-02 -.395E-02
0.500E+01 0.993E+01 0.523E+02 -.456E+01 -.870E+01 -.539E+02 -.445E+00 -.134E+01 0.155E+01 -.110E-01 -.179E+00 -.859E-01
-.103E+02 -.339E+02 -.350E+02 0.979E+01 0.332E+02 0.364E+02 0.499E+00 0.846E+00 -.136E+01 0.132E-02 -.145E+00 0.646E-02
0.985E+00 0.360E+02 0.295E-01 -.992E+00 -.349E+02 -.107E+01 0.359E-01 -.109E+01 0.998E+00 -.793E-03 -.417E-01 0.193E-01
-.280E+01 0.212E+03 0.513E+02 0.279E+01 -.211E+03 -.529E+02 0.159E-01 -.103E+01 0.157E+01 -.228E-03 0.414E-01 -.411E-02
-.164E+01 0.325E+02 -.159E+01 0.167E+01 -.318E+02 0.231E+01 -.140E-01 -.646E+00 -.678E+00 0.104E-02 -.283E-01 0.171E-01
-.281E+01 0.214E+03 -.501E+02 0.281E+01 -.213E+03 0.516E+02 0.329E-02 -.132E+01 -.147E+01 0.723E-04 0.412E-01 -.286E-03
-.238E+00 0.144E+03 0.318E+01 0.203E+00 -.144E+03 -.342E+01 0.434E-01 0.238E+00 0.252E+00 -.146E-03 0.226E-01 0.286E-02
0.544E+00 0.918E+02 0.160E+01 -.510E+00 -.913E+02 -.147E+01 -.151E-01 -.439E+00 -.140E+00 -.171E-03 -.566E-02 0.941E-02
-.219E+00 0.144E+03 -.353E+01 0.205E+00 -.144E+03 0.381E+01 0.276E-01 0.326E+00 -.273E+00 0.402E-04 0.205E-01 -.608E-02
-.390E+00 0.865E+02 0.206E+01 0.386E+00 -.867E+02 -.171E+01 0.127E-01 0.255E+00 -.320E+00 0.454E-03 -.101E-01 0.133E-03
0.970E+01 -.281E+02 0.325E+02 -.102E+02 0.272E+02 -.343E+02 0.514E+00 0.106E+01 0.171E+01 -.458E-02 -.137E+00 0.317E-01
-.767E+01 0.133E+01 -.464E+02 0.784E+01 -.147E+01 0.491E+02 -.135E+00 0.316E+00 -.275E+01 0.145E-01 -.173E+00 0.514E-01
0.213E+01 0.314E+02 0.817E+00 -.209E+01 -.306E+02 -.106E+01 -.177E-01 -.649E+00 0.230E+00 -.269E-02 -.624E-01 -.290E-01
-.289E+01 0.215E+03 0.506E+02 0.289E+01 -.214E+03 -.521E+02 0.437E-02 -.136E+01 0.146E+01 -.220E-03 0.402E-01 -.788E-04
-.206E+01 0.314E+02 -.653E+00 0.193E+01 -.307E+02 0.981E+00 0.125E+00 -.551E+00 -.301E+00 0.285E-02 -.753E-01 -.940E-02
-.277E+01 0.214E+03 -.522E+02 0.276E+01 -.212E+03 0.537E+02 0.173E-01 -.112E+01 -.152E+01 0.640E-04 0.405E-01 0.455E-02
0.326E+01 -.356E+03 -.437E+02 -.684E+01 0.358E+03 0.424E+02 0.309E+01 -.111E+01 0.983E+00 0.214E+00 -.265E+00 0.243E+00
-.101E+02 -.182E+03 0.180E+02 0.147E+02 0.181E+03 -.343E+00 -.436E+01 0.119E+01 -.173E+02 -.896E-01 -.527E+00 -.210E+00
0.515E+01 -.441E+03 0.354E+01 0.166E+02 0.463E+03 0.269E+01 -.217E+02 -.223E+02 -.627E+01 -.447E-02 -.265E+00 0.305E-01
0.259E+02 0.625E+03 0.499E+02 -.496E+02 -.646E+03 -.562E+02 0.237E+02 0.208E+02 0.634E+01 -.151E-02 0.731E-01 -.891E-02
0.262E+02 0.628E+03 -.499E+02 -.500E+02 -.649E+03 0.565E+02 0.238E+02 0.210E+02 -.657E+01 -.158E-02 0.661E-01 0.334E-02
-.393E+01 -.427E+03 0.108E+02 0.271E+02 0.447E+03 -.171E+02 -.232E+02 -.203E+02 0.634E+01 -.774E-02 -.247E+00 0.602E-01
-.685E+01 -.368E+03 -.953E+02 0.411E+02 0.379E+03 0.982E+02 -.345E+02 -.110E+02 -.326E+01 -.959E-01 -.359E+00 0.947E-01
0.263E+02 0.628E+03 0.506E+02 -.501E+02 -.649E+03 -.570E+02 0.238E+02 0.210E+02 0.645E+01 -.168E-02 0.669E-01 -.351E-02
0.259E+02 0.622E+03 -.503E+02 -.496E+02 -.642E+03 0.562E+02 0.237E+02 0.205E+02 -.596E+01 -.141E-02 0.734E-01 0.908E-02
0.176E+02 -.284E+03 0.214E+02 -.383E+02 0.281E+03 0.703E+01 0.207E+02 0.390E+01 -.283E+02 0.584E-01 -.366E+00 -.112E+00
-.504E+02 -.442E+03 -.125E+02 0.719E+02 0.465E+03 0.187E+02 -.215E+02 -.223E+02 -.628E+01 0.133E-01 -.291E+00 0.650E-02
0.258E+02 0.627E+03 0.503E+02 -.494E+02 -.648E+03 -.567E+02 0.236E+02 0.212E+02 0.640E+01 -.862E-03 0.727E-01 -.909E-02
0.260E+02 0.627E+03 -.499E+02 -.498E+02 -.648E+03 0.564E+02 0.238E+02 0.210E+02 -.654E+01 -.925E-03 0.663E-01 0.336E-02
-.441E+02 -.455E+03 0.129E+02 0.662E+02 0.476E+03 -.194E+02 -.220E+02 -.211E+02 0.642E+01 0.116E-01 -.233E+00 0.439E-01
-.165E+02 -.203E+03 -.265E+02 0.161E+02 0.199E+03 0.932E+01 0.346E+00 0.461E+01 0.171E+02 0.101E+00 -.472E+00 0.136E+00
0.261E+02 0.628E+03 0.507E+02 -.499E+02 -.649E+03 -.572E+02 0.238E+02 0.210E+02 0.652E+01 -.140E-02 0.670E-01 -.362E-02
0.261E+02 0.624E+03 -.505E+02 -.497E+02 -.645E+03 0.566E+02 0.236E+02 0.208E+02 -.605E+01 -.110E-02 0.737E-01 0.913E-02
0.397E+02 -.835E+02 0.323E+02 -.448E+02 0.844E+02 -.368E+02 0.506E+01 -.807E+00 0.449E+01 0.709E-03 -.392E-01 0.658E-02
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.527E+01 0.793E+00 -.468E+01 -.374E-03 0.122E-01 -.706E-03
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.861E+00 0.471E+01 -.452E-03 0.109E-01 0.377E-03
0.437E+02 -.869E+02 -.271E+02 -.490E+02 0.881E+02 0.315E+02 0.529E+01 -.121E+01 -.433E+01 -.251E-02 -.396E-01 0.774E-02
0.541E+02 -.105E+03 0.968E+01 -.595E+02 0.110E+03 -.134E+02 0.566E+01 -.436E+01 0.369E+01 -.143E-01 -.526E-01 0.870E-02
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.529E+01 0.856E+00 -.471E+01 -.345E-03 0.109E-01 -.319E-03
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.869E+00 0.465E+01 -.423E-03 0.122E-01 0.601E-03
-.284E+02 -.127E+03 0.340E+02 0.328E+02 0.134E+03 -.354E+02 -.437E+01 -.659E+01 0.142E+01 0.698E-02 -.588E-01 -.170E-01
0.368E+02 -.816E+02 0.299E+02 -.419E+02 0.825E+02 -.343E+02 0.508E+01 -.848E+00 0.432E+01 0.102E-02 -.427E-01 0.517E-02
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.111E+03 0.354E+02 -.529E+01 0.881E+00 -.467E+01 -.458E-03 0.122E-01 -.722E-03
-.416E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.856E+00 0.471E+01 -.281E-03 0.109E-01 0.325E-03
0.344E+02 -.854E+02 -.317E+02 -.394E+02 0.864E+02 0.361E+02 0.503E+01 -.971E+00 -.443E+01 0.207E-02 -.392E-01 0.641E-02
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.839E+00 -.471E+01 -.468E-03 0.110E-01 -.425E-03
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.526E+01 0.828E+00 0.466E+01 -.390E-03 0.122E-01 0.735E-03
0.478E+01 -.469E+02 -.474E+01 -.463E+01 0.391E+02 0.434E+01 -.155E+00 0.763E+01 0.397E+00 -.992E-02 0.854E-01 0.140E-01
0.664E+02 -.570E+03 -.102E+03 -.734E+02 0.584E+03 0.104E+03 0.688E+01 -.136E+02 -.246E+01 -.110E+00 -.904E-01 0.682E-01
-.228E+03 -.796E+03 -.728E+02 0.271E+03 0.813E+03 0.624E+02 -.433E+02 -.160E+02 0.103E+02 0.294E+00 -.229E+00 0.179E+00
0.856E+02 -.819E+03 0.361E+03 -.944E+02 0.834E+03 -.404E+03 0.892E+01 -.147E+02 0.426E+02 -.187E+00 -.237E+00 -.308E+00
0.424E+02 -.801E+03 -.332E+03 -.548E+02 0.818E+03 0.375E+03 0.124E+02 -.170E+02 -.433E+02 0.127E+00 -.197E+00 0.420E+00
0.213E+03 -.743E+03 -.975E+01 -.246E+03 0.750E+03 0.214E+02 0.334E+02 -.691E+01 -.116E+02 -.282E+00 -.309E+00 -.183E+00
0.221E+02 -.806E+03 -.386E+02 -.232E+02 0.856E+03 0.412E+02 0.107E+01 -.494E+02 -.257E+01 -.259E-01 0.296E+00 0.520E-01
-.236E+03 -.786E+03 0.244E+03 0.259E+03 0.796E+03 -.252E+03 -.240E+02 -.103E+02 0.778E+01 0.272E+00 -.244E+00 -.656E+00
-----------------------------------------------------------------------------------------------
-.616E+02 0.659E+02 0.270E+02 -.284E-12 -.341E-12 0.853E-13 0.617E+02 -.610E+02 -.266E+02 0.247E-01 -.498E+01 -.357E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50794 7.79080 0.68454 -0.002588 0.013412 0.007067
6.51078 9.75724 4.82200 0.008403 -0.005811 0.014091
0.76118 7.78682 2.09457 -0.007784 0.008088 0.002830
0.76300 9.71606 3.45276 -0.015583 -0.014578 -0.014213
6.57478 13.69341 4.75294 0.001782 -0.023277 -0.030684
0.80632 13.62877 3.33070 0.064998 -0.009330 -0.000628
6.53338 11.62713 0.69678 -0.009692 -0.000261 -0.017046
6.47844 5.81607 4.79271 0.000323 0.000166 -0.001252
0.77081 11.62029 2.10311 0.015295 -0.009541 -0.010394
0.73043 5.79837 3.40309 -0.002585 0.010190 -0.005315
2.65498 16.76797 5.60187 0.281661 0.048406 0.072174
6.50980 7.79828 6.12227 -0.000466 -0.001223 -0.004727
6.51882 9.72888 10.17313 -0.006447 -0.021829 -0.007277
0.76427 7.82747 7.52132 -0.006157 -0.023529 -0.015110
0.76749 9.81428 8.79509 0.006096 -0.054947 0.043717
6.52086 13.62862 10.28146 0.063102 0.005262 -0.013121
0.81143 13.73836 8.96586 -0.087428 -0.469810 0.120175
6.52058 11.74666 6.10400 -0.001351 -0.009818 0.023103
6.47891 5.79765 10.21609 -0.000015 0.019690 0.008113
0.76552 11.82001 7.52300 0.006882 -0.042479 0.018201
0.73334 5.82766 8.82966 -0.002046 -0.001065 0.010225
2.67497 7.78533 0.68325 0.006676 0.013202 0.009477
2.67762 9.78452 4.82181 0.007205 0.015870 -0.010929
4.58961 7.79556 2.09601 0.010799 -0.004038 -0.008868
4.59587 9.72628 3.45315 0.028127 -0.025872 -0.012244
2.74281 13.73021 4.71139 -0.011999 -0.293743 -0.142941
4.66970 13.63409 3.33074 -0.058129 0.000112 0.040645
2.69763 11.59757 0.74030 0.027785 -0.012766 -0.024921
2.64603 5.82322 4.79093 0.003798 -0.010621 -0.010714
4.63011 11.62434 2.09349 0.015346 0.025614 0.052214
4.56220 5.80428 3.40284 0.006959 0.013528 -0.003507
2.67402 7.81361 6.11243 0.007742 -0.017222 0.018463
2.67749 9.72474 10.17997 0.018160 -0.009030 -0.004372
4.58846 7.80704 7.51495 0.012461 0.002908 0.008489
4.59569 9.78047 8.80608 0.008198 -0.009964 0.026238
2.70286 13.57981 10.33789 0.036416 0.014820 -0.015756
4.58818 13.67514 8.93054 0.049227 0.001155 0.021856
2.67614 11.78083 6.10525 0.013502 0.095098 -0.037689
2.64755 5.79501 10.21731 0.004764 0.001263 0.005495
4.59640 11.76412 7.50515 -0.000171 0.028408 0.017848
4.56197 5.81378 8.82844 0.006245 0.002198 0.001620
4.55764 16.71923 8.06564 -0.276222 0.015828 -0.040388
2.81544 15.10675 5.55734 0.076938 0.326683 0.126062
0.84341 14.93900 2.28601 -0.001825 -0.020394 -0.009617
2.56380 4.52237 5.86222 -0.002587 0.005567 0.017930
0.64632 4.48857 2.34228 0.002636 0.007931 -0.003396
2.80006 14.90800 0.52477 0.011043 0.010026 0.042394
1.09698 15.18806 8.26844 -0.389788 0.442900 -0.290799
2.56202 4.48896 0.44468 0.000703 -0.004888 0.004517
0.64815 4.54049 7.74206 0.000681 0.004429 -0.009539
6.61736 14.98452 5.77843 0.099708 0.060328 0.035493
4.71380 14.95709 2.30313 0.026118 -0.004237 -0.023679
6.39399 4.51438 5.86332 0.002369 0.001744 0.007854
4.47967 4.49529 2.34057 0.001073 0.013314 -0.003513
6.59300 14.94685 0.48492 0.004753 0.019243 0.015701
4.57226 15.08167 8.07893 0.009282 0.068515 0.007577
6.39483 4.48993 0.44222 0.006631 0.011332 -0.000646
4.48015 4.52325 7.74477 0.002090 0.004366 -0.004253
0.08083 15.02175 1.62777 -0.035492 0.038186 -0.024031
7.15343 4.43428 6.51695 0.000541 -0.004999 -0.001405
1.40366 4.39954 1.68878 0.001187 -0.001205 0.005444
2.01891 15.04803 1.14651 -0.004359 0.014945 0.030069
0.38139 15.69538 7.82363 0.333009 -0.026013 0.025403
7.15245 4.40157 1.09542 -0.001926 -0.004381 -0.003114
1.40964 4.44920 7.09204 -0.000179 0.004968 0.003261
7.16379 15.77615 5.57526 -0.027513 0.045815 0.052059
3.93617 15.04617 1.65877 0.002125 0.015334 -0.004200
3.32431 4.43002 6.51251 0.000580 0.008437 -0.000588
5.23724 4.40696 1.68704 -0.003470 -0.003244 0.007740
5.82887 15.05457 1.13960 0.014038 0.017281 0.001864
3.32026 4.40298 1.09756 -0.002491 -0.006158 -0.002779
5.24046 4.43797 7.09238 0.000959 -0.005682 0.004225
3.30355 19.15153 7.16520 -0.008465 -0.078506 0.008876
3.38915 17.40943 7.03683 -0.232494 0.234912 0.199233
6.04998 17.18696 7.74638 0.014295 -0.003010 0.063284
2.32994 17.24873 4.10391 -0.112077 0.148450 -0.207175
4.17741 17.23624 9.52296 0.137963 -0.056452 0.265618
1.06011 16.89120 6.10136 0.190801 -0.039159 -0.091234
3.28254 20.11383 7.21606 -0.015996 0.071669 0.014653
4.39880 17.33886 5.29919 -0.324149 -0.582515 -0.349233
-----------------------------------------------------------------------------------
total drift: 0.056343 -0.024240 0.044153
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4786168975 eV
energy without entropy= -445.4247152989 energy(sigma->0) = -445.46064970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.919 0.165 1.792
6 0.712 0.917 0.153 1.782
7 0.726 0.937 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.726 0.940 0.059 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.895 0.464 1.956
12 0.725 0.926 0.057 1.709
13 0.723 0.930 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.706
16 0.711 0.925 0.152 1.788
17 0.707 0.933 0.174 1.814
18 0.725 0.922 0.056 1.703
19 0.706 0.915 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 0.924 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 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 0.914 0.152 1.780
28 0.726 0.944 0.060 1.730
29 0.707 0.914 0.148 1.769
30 0.726 0.940 0.059 1.725
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 0.934 0.154 1.798
37 0.703 0.919 0.169 1.791
38 0.726 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.056 1.698
41 0.706 0.914 0.148 1.769
42 0.628 0.958 0.490 2.076
43 1.237 2.972 0.005 4.214
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 2.940 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.932 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 2.973 0.005 4.214
57 1.247 2.931 0.009 4.187
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 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.135 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 2.041 0.007 3.076
75 1.474 3.750 0.006 5.230
76 1.474 3.754 0.006 5.233
77 1.475 3.750 0.006 5.230
78 1.470 3.750 0.004 5.224
79 1.471 3.748 0.007 5.226
80 1.489 3.666 0.003 5.158
--------------------------------------------------
tot 61.83 110.36 5.03 177.23
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 701.445
User time (sec): 699.901
System time (sec): 1.544
Elapsed time (sec): 701.542
Maximum memory used (kb): 1571016.
Average memory used (kb): N/A
Minor page faults: 150701
Major page faults: 0
Voluntary context switches: 7577