iterations/neb0_image09_iter56_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 20:43:59
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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.861 0.543 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.34 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.659 0.517- 76 1.62 80 1.68 43 1.71 74 1.73 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.38
27 0.609 0.541 0.311- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.588 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69
43 0.338 0.592 0.525- 26 1.62 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.605 0.780- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.594 0.597 0.744- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.112 0.626 0.702- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.949 0.623 0.530- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.436 0.753 0.655- 79 0.98
74 0.442 0.689 0.646- 42 1.69 11 1.73
75 0.784 0.681 0.719- 42 1.60
76 0.266 0.683 0.393- 11 1.62
77 0.547 0.679 0.886- 42 1.60
78 0.141 0.661 0.585- 11 1.78
79 0.437 0.792 0.659- 73 0.98
80 0.552 0.660 0.452- 11 1.68
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)
0.849650250 0.307897590 0.062606270
0.850222680 0.385224780 0.444430200
0.099575690 0.307612880 0.192663240
0.099898090 0.383579160 0.317982320
0.860774640 0.542580460 0.439457270
0.104359270 0.537940940 0.304967290
0.848918710 0.458885430 0.066037370
0.845903530 0.229945350 0.442286970
0.099856830 0.458735120 0.192999450
0.095656790 0.229169460 0.313656160
0.352728620 0.659136230 0.517012900
0.850096370 0.308162620 0.565179630
0.849860930 0.384493070 0.938627670
0.100002930 0.309580860 0.694580170
0.100764790 0.388286940 0.812635870
0.852075630 0.537680280 0.951188740
0.103327230 0.543355010 0.820820900
0.851187550 0.464290470 0.560664470
0.846000860 0.229255470 0.942596990
0.101382380 0.466932950 0.690623950
0.096242890 0.230454400 0.814939550
0.349513710 0.307924410 0.062671940
0.350002890 0.385479720 0.444264200
0.599572630 0.308068690 0.192575900
0.600322980 0.383981340 0.318417850
0.353520660 0.541226200 0.434721980
0.608846800 0.541348780 0.310590870
0.353339800 0.458770520 0.068541180
0.345561240 0.229795920 0.442128530
0.602934260 0.460619970 0.198086660
0.595798180 0.229627910 0.313876600
0.349161000 0.308198170 0.564485010
0.350751670 0.384718190 0.939640030
0.599292750 0.308707300 0.693564680
0.599938310 0.386824470 0.812309050
0.353668620 0.537034690 0.953499620
0.600617440 0.541607960 0.819040710
0.351390780 0.464373120 0.560358080
0.346224750 0.229251690 0.942748190
0.600994140 0.465102560 0.690975030
0.595994890 0.229965560 0.814594230
0.587710710 0.663046070 0.745807180
0.338421100 0.592002620 0.524741620
0.112898980 0.589537800 0.208329040
0.334892100 0.178246720 0.540412560
0.084602210 0.177437000 0.215922900
0.364052000 0.589283870 0.046962670
0.110182240 0.604588740 0.779765610
0.334863600 0.177747690 0.041075710
0.084960300 0.179919920 0.713901180
0.875345630 0.590754230 0.539309190
0.617086480 0.591302550 0.209672700
0.834640290 0.178478280 0.540774020
0.585008660 0.177993300 0.215841110
0.861242290 0.590051400 0.044456280
0.593649570 0.597236660 0.744488760
0.834873830 0.177740990 0.040895240
0.584836590 0.179148580 0.714338550
0.012407870 0.594255230 0.149044800
0.933785840 0.175270740 0.601016830
0.183601310 0.173866170 0.155803190
0.263587200 0.594194960 0.106764680
0.112143360 0.625741060 0.701849690
0.933893120 0.174045770 0.100966780
0.184519080 0.176021480 0.654194240
0.949192100 0.622547710 0.530351100
0.514658180 0.595645550 0.151919010
0.433975220 0.174745700 0.600562160
0.684013980 0.174380810 0.155725780
0.762059530 0.594728940 0.105763230
0.433860820 0.174205100 0.101215350
0.684151840 0.175552470 0.654318060
0.436156660 0.753422200 0.654747990
0.441789300 0.688991620 0.646339110
0.783514070 0.681066960 0.718672630
0.266418280 0.683288540 0.393034780
0.546899250 0.678928380 0.885816900
0.140841900 0.661449920 0.585100810
0.436919450 0.791960180 0.659230180
0.552453630 0.659781760 0.452072070
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)
0.84965025 0.30789759 0.06260627
0.85022268 0.38522478 0.44443020
0.09957569 0.30761288 0.19266324
0.09989809 0.38357916 0.31798232
0.86077464 0.54258046 0.43945727
0.10435927 0.53794094 0.30496729
0.84891871 0.45888543 0.06603737
0.84590353 0.22994535 0.44228697
0.09985683 0.45873512 0.19299945
0.09565679 0.22916946 0.31365616
0.35272862 0.65913623 0.51701290
0.85009637 0.30816262 0.56517963
0.84986093 0.38449307 0.93862767
0.10000293 0.30958086 0.69458017
0.10076479 0.38828694 0.81263587
0.85207563 0.53768028 0.95118874
0.10332723 0.54335501 0.82082090
0.85118755 0.46429047 0.56066447
0.84600086 0.22925547 0.94259699
0.10138238 0.46693295 0.69062395
0.09624289 0.23045440 0.81493955
0.34951371 0.30792441 0.06267194
0.35000289 0.38547972 0.44426420
0.59957263 0.30806869 0.19257590
0.60032298 0.38398134 0.31841785
0.35352066 0.54122620 0.43472198
0.60884680 0.54134878 0.31059087
0.35333980 0.45877052 0.06854118
0.34556124 0.22979592 0.44212853
0.60293426 0.46061997 0.19808666
0.59579818 0.22962791 0.31387660
0.34916100 0.30819817 0.56448501
0.35075167 0.38471819 0.93964003
0.59929275 0.30870730 0.69356468
0.59993831 0.38682447 0.81230905
0.35366862 0.53703469 0.95349962
0.60061744 0.54160796 0.81904071
0.35139078 0.46437312 0.56035808
0.34622475 0.22925169 0.94274819
0.60099414 0.46510256 0.69097503
0.59599489 0.22996556 0.81459423
0.58771071 0.66304607 0.74580718
0.33842110 0.59200262 0.52474162
0.11289898 0.58953780 0.20832904
0.33489210 0.17824672 0.54041256
0.08460221 0.17743700 0.21592290
0.36405200 0.58928387 0.04696267
0.11018224 0.60458874 0.77976561
0.33486360 0.17774769 0.04107571
0.08496030 0.17991992 0.71390118
0.87534563 0.59075423 0.53930919
0.61708648 0.59130255 0.20967270
0.83464029 0.17847828 0.54077402
0.58500866 0.17799330 0.21584111
0.86124229 0.59005140 0.04445628
0.59364957 0.59723666 0.74448876
0.83487383 0.17774099 0.04089524
0.58483659 0.17914858 0.71433855
0.01240787 0.59425523 0.14904480
0.93378584 0.17527074 0.60101683
0.18360131 0.17386617 0.15580319
0.26358720 0.59419496 0.10676468
0.11214336 0.62574106 0.70184969
0.93389312 0.17404577 0.10096678
0.18451908 0.17602148 0.65419424
0.94919210 0.62254771 0.53035110
0.51465818 0.59564555 0.15191901
0.43397522 0.17474570 0.60056216
0.68401398 0.17438081 0.15572578
0.76205953 0.59472894 0.10576323
0.43386082 0.17420510 0.10121535
0.68415184 0.17555247 0.65431806
0.43615666 0.75342220 0.65474799
0.44178930 0.68899162 0.64633911
0.78351407 0.68106696 0.71867263
0.26641828 0.68328854 0.39303478
0.54689925 0.67892838 0.88581690
0.14084190 0.66144992 0.58510081
0.43691945 0.79196018 0.65923018
0.55245363 0.65978176 0.45207207
position of ions in cartesian coordinates (Angst):
6.51095483 7.79787594 0.67848043
6.51534142 9.75627982 4.81640563
0.76305847 7.79066532 2.08794162
0.76552905 9.71460252 3.44605708
6.59620214 13.74150125 4.76251269
0.79971552 13.62399983 3.30500981
6.50534897 11.62182418 0.71566415
6.48224334 5.82364192 4.79317889
0.76521287 11.61801740 2.09158522
0.73302755 5.80399158 3.39917336
2.70299469 16.69341599 5.60300322
6.51437349 7.80458815 6.12499860
6.51256929 9.73774839 10.17215210
0.76633245 7.84050678 7.52734589
0.77217066 9.83383270 8.80674621
6.52954076 13.61739831 10.30827968
0.79180690 13.76111765 8.89544951
6.52273531 11.75871330 6.07606663
6.48298919 5.80616988 10.21516866
0.77690332 11.82563728 7.48447131
0.73751889 5.83653423 8.83171179
2.67835851 7.79855519 0.67919211
2.68210715 9.76273648 4.81460664
4.59458502 7.80220926 2.08699510
4.60033503 9.72478821 3.45077703
2.70906417 13.70720299 4.71119512
4.66565391 13.71030747 3.36595401
2.70767822 11.61891394 0.74279859
2.64807034 5.81985743 4.79146183
4.62034553 11.66575348 2.14671664
4.56566103 5.81560237 3.40156232
2.67565566 7.80548849 6.11747082
2.68784512 9.74344982 10.18312331
4.59244027 7.81838282 7.51634076
4.59738726 9.79679389 8.80320438
2.71019800 13.60104797 10.33332329
4.60259150 13.71687152 8.87615712
2.69274269 11.76080651 6.07274621
2.65315488 5.80607415 10.21680725
4.60547819 11.77928046 7.48827605
4.56716844 5.82415377 8.82796947
4.50368594 16.79243738 8.08250632
2.59335473 14.99317675 5.68676137
0.86515617 14.93075223 2.25771597
2.56631165 4.51431208 5.85659142
0.64831520 4.49380495 2.34001261
2.78976688 14.92432115 0.50894667
0.84433752 15.31193535 8.45052265
2.56609325 4.50167355 0.44514815
0.65105927 4.55668788 7.73673270
6.70786110 14.96155978 5.84463391
4.72879540 14.97544664 2.27227756
6.39593201 4.52017661 5.86050866
4.48297986 4.50789391 2.33912623
6.59978579 14.94375977 0.48178426
4.54919602 15.12573510 8.06821826
6.39772165 4.50150386 0.44319235
4.48166127 4.53715277 7.74147259
0.09508275 15.05022681 1.61523725
7.15569427 4.43894182 6.51337565
1.40695520 4.40336939 1.68847968
2.01989507 15.04870040 1.15703660
0.85936578 15.84764323 7.60612757
7.15651637 4.40791798 1.09420325
1.41398816 4.45795521 7.08967307
7.27375398 15.76676781 5.74755276
3.94387710 15.08543833 1.64638581
3.32559551 4.42564455 6.50844827
5.24166753 4.41640327 1.68764077
5.83973838 15.06222408 1.14618362
3.32471885 4.41195320 1.09689706
5.24272397 4.44607697 7.09101494
3.34231210 19.08132132 7.09567420
3.38547558 17.44953957 7.00454498
6.00414667 17.24883804 7.78844215
2.04158992 17.30510222 4.25942010
4.19094364 17.19467594 9.59982806
1.07928556 16.75201296 6.34088960
3.34815744 20.05734191 7.14424886
4.23350741 16.70976481 4.89922256
--------------------------------------------------------------------------------------------------------
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 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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 2350
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096865E+04 (-0.1161125E+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 = 24097.62285786
-Hartree energ DENC = -38271.94518036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24790204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00494527
eigenvalues EBANDS = -539.15307274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.86480496 eV
energy without entropy = 2096.85985969 energy(sigma->0) = 2096.86315654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239823E+04 (-0.2149726E+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 = 24097.62285786
-Hartree energ DENC = -38271.94518036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24790204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01439712
eigenvalues EBANDS = -2778.98573603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.95840649 eV
energy without entropy = -142.97280361 energy(sigma->0) = -142.96320553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3234808E+03 (-0.3201626E+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 = 24097.62285786
-Hartree energ DENC = -38271.94518036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24790204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01536411
eigenvalues EBANDS = -3102.43681580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.43924748 eV
energy without entropy = -466.42388337 energy(sigma->0) = -466.43412611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1276925E+02 (-0.1271926E+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 = 24097.62285786
-Hartree energ DENC = -38271.94518036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24790204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01637371
eigenvalues EBANDS = -3115.20505469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20849597 eV
energy without entropy = -479.19212226 energy(sigma->0) = -479.20303807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4603867E+00 (-0.4601580E+00)
number of electron 325.9999780 magnetization
augmentation part 12.2062614 magnetization
Broyden mixing:
rms(total) = 0.42710E+01 rms(broyden)= 0.42677E+01
rms(prec ) = 0.44544E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38271.94518036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24790204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01639926
eigenvalues EBANDS = -3115.66541586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66888270 eV
energy without entropy = -479.65248343 energy(sigma->0) = -479.66341628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3250118E+02 (-0.1425059E+02)
number of electron 325.9999813 magnetization
augmentation part 9.4510602 magnetization
Broyden mixing:
rms(total) = 0.27129E+01 rms(broyden)= 0.27110E+01
rms(prec ) = 0.27739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38677.23676830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48102036
PAW double counting = 19900.02633220 -19231.04523430
entropy T*S EENTRO = 0.00957924
eigenvalues EBANDS = -2697.90736776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.16770649 eV
energy without entropy = -447.17728572 energy(sigma->0) = -447.17089956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1918062E+01 (-0.7503023E+01)
number of electron 325.9999819 magnetization
augmentation part 9.1039262 magnetization
Broyden mixing:
rms(total) = 0.13677E+01 rms(broyden)= 0.13659E+01
rms(prec ) = 0.14349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
1.1945 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38732.87608187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50733059
PAW double counting = 26880.55091010 -26211.61596605
entropy T*S EENTRO = -0.01513962
eigenvalues EBANDS = -2648.14155349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.08576827 eV
energy without entropy = -449.07062865 energy(sigma->0) = -449.08072173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.2805453E+01 (-0.8263826E+00)
number of electron 325.9999817 magnetization
augmentation part 9.0844622 magnetization
Broyden mixing:
rms(total) = 0.86802E+00 rms(broyden)= 0.86629E+00
rms(prec ) = 0.92213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
1.4527 1.1600 0.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38740.61483256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04268674
PAW double counting = 30806.31627354 -30136.95699015
entropy T*S EENTRO = -0.02242579
eigenvalues EBANDS = -2640.54975927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28031542 eV
energy without entropy = -446.25788964 energy(sigma->0) = -446.27284016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5679212E+00 (-0.1532792E+01)
number of electron 325.9999815 magnetization
augmentation part 9.4109908 magnetization
Broyden mixing:
rms(total) = 0.49020E+00 rms(broyden)= 0.48726E+00
rms(prec ) = 0.56789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.1909 0.9656 0.9656 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38760.04187566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.72084003
PAW double counting = 33134.23316685 -32464.74614091
entropy T*S EENTRO = -0.00694403
eigenvalues EBANDS = -2623.51201500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84823665 eV
energy without entropy = -446.84129262 energy(sigma->0) = -446.84592197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8372439E+00 (-0.6770755E-01)
number of electron 325.9999815 magnetization
augmentation part 9.2036030 magnetization
Broyden mixing:
rms(total) = 0.32305E+00 rms(broyden)= 0.32076E+00
rms(prec ) = 0.35580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
2.2642 1.0753 1.0753 0.8758 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.79168136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51410966
PAW double counting = 34948.17503288 -34278.93800690
entropy T*S EENTRO = -0.05245221
eigenvalues EBANDS = -2598.42272685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01099271 eV
energy without entropy = -445.95854050 energy(sigma->0) = -445.99350864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1261729E+00 (-0.2440954E+00)
number of electron 325.9999817 magnetization
augmentation part 9.3224851 magnetization
Broyden mixing:
rms(total) = 0.41288E+00 rms(broyden)= 0.41051E+00
rms(prec ) = 0.48239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
2.3007 1.5237 0.9500 0.9500 0.5442 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38792.14837298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95634545
PAW double counting = 35003.86633956 -34334.58077234
entropy T*S EENTRO = 0.01470890
eigenvalues EBANDS = -2593.75014630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13716564 eV
energy without entropy = -446.15187454 energy(sigma->0) = -446.14206861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1216487E+00 (-0.1964655E+00)
number of electron 325.9999817 magnetization
augmentation part 9.1362135 magnetization
Broyden mixing:
rms(total) = 0.29878E+00 rms(broyden)= 0.29546E+00
rms(prec ) = 0.33629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
2.3533 2.3533 0.9799 0.9799 0.9577 0.5038 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38790.61657710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14032508
PAW double counting = 34996.38111588 -34327.05423805
entropy T*S EENTRO = -0.05191039
eigenvalues EBANDS = -2595.31896441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01551692 eV
energy without entropy = -445.96360653 energy(sigma->0) = -445.99821346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2475004E-01 (-0.1375532E+00)
number of electron 325.9999816 magnetization
augmentation part 9.3120131 magnetization
Broyden mixing:
rms(total) = 0.32146E+00 rms(broyden)= 0.31940E+00
rms(prec ) = 0.37240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
2.4247 2.4247 0.9635 0.9635 0.8891 0.7043 0.4776 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38788.10776637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88609297
PAW double counting = 34693.98500254 -34024.50181146
entropy T*S EENTRO = -0.02813381
eigenvalues EBANDS = -2597.77838290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04026696 eV
energy without entropy = -446.01213316 energy(sigma->0) = -446.03088903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6904859E-01 (-0.4662514E-01)
number of electron 325.9999816 magnetization
augmentation part 9.2205051 magnetization
Broyden mixing:
rms(total) = 0.62877E-01 rms(broyden)= 0.58997E-01
rms(prec ) = 0.67529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.4589 2.4589 1.2273 0.9363 0.9363 0.7563 0.7563 0.4655 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.99394962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97697181
PAW double counting = 34678.49522828 -34009.00533971
entropy T*S EENTRO = -0.07629919
eigenvalues EBANDS = -2598.87256201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97121837 eV
energy without entropy = -445.89491918 energy(sigma->0) = -445.94578531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6423859E-02 (-0.1357421E-02)
number of electron 325.9999816 magnetization
augmentation part 9.2260903 magnetization
Broyden mixing:
rms(total) = 0.35160E-01 rms(broyden)= 0.35078E-01
rms(prec ) = 0.40265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.5731 2.5731 1.2961 0.9636 0.9636 0.7620 0.7620 0.7928 0.4704 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38787.44093717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03102778
PAW double counting = 34671.95953138 -34002.46514259
entropy T*S EENTRO = -0.07936364
eigenvalues EBANDS = -2598.48749006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97764223 eV
energy without entropy = -445.89827859 energy(sigma->0) = -445.95118768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7896505E-03 (-0.3993610E-03)
number of electron 325.9999816 magnetization
augmentation part 9.2330155 magnetization
Broyden mixing:
rms(total) = 0.92375E-02 rms(broyden)= 0.90718E-02
rms(prec ) = 0.12677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.9719 2.3389 1.7677 0.9762 0.9762 0.7246 0.7246 0.8198 0.6510 0.4644
0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38787.40918245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05347300
PAW double counting = 34638.85226855 -33969.34995900
entropy T*S EENTRO = -0.07843901
eigenvalues EBANDS = -2598.55132505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97843188 eV
energy without entropy = -445.89999288 energy(sigma->0) = -445.95228555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2110984E-02 (-0.1285373E-03)
number of electron 325.9999816 magnetization
augmentation part 9.2312275 magnetization
Broyden mixing:
rms(total) = 0.59454E-02 rms(broyden)= 0.59337E-02
rms(prec ) = 0.89880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
3.1028 2.2637 2.2637 0.9119 0.9119 0.9665 0.9665 0.7404 0.7404 0.2932
0.4652 0.5877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38787.46245102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08545317
PAW double counting = 34626.24812147 -33956.74991217
entropy T*S EENTRO = -0.07914471
eigenvalues EBANDS = -2598.52734168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98054287 eV
energy without entropy = -445.90139816 energy(sigma->0) = -445.95416130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3291083E-02 (-0.5121961E-03)
number of electron 325.9999816 magnetization
augmentation part 9.2419157 magnetization
Broyden mixing:
rms(total) = 0.42420E-01 rms(broyden)= 0.42298E-01
rms(prec ) = 0.49534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
3.4768 2.3347 2.3347 1.2422 0.9610 0.9610 0.9406 0.9406 0.7367 0.7367
0.2932 0.4670 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38787.22237577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08021305
PAW double counting = 34617.26921032 -33947.77597205
entropy T*S EENTRO = -0.07797336
eigenvalues EBANDS = -2598.76166821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98383395 eV
energy without entropy = -445.90586059 energy(sigma->0) = -445.95784283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2392542E-02 (-0.1470885E-02)
number of electron 325.9999816 magnetization
augmentation part 9.2198195 magnetization
Broyden mixing:
rms(total) = 0.45084E-01 rms(broyden)= 0.44685E-01
rms(prec ) = 0.51599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
3.1767 2.5252 2.5252 1.9226 0.9213 0.9213 0.9653 0.9653 0.7874 0.7874
0.2932 0.4697 0.6068 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.55751133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08031331
PAW double counting = 34616.87957132 -33947.38597520
entropy T*S EENTRO = -0.07825008
eigenvalues EBANDS = -2599.42910659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98622649 eV
energy without entropy = -445.90797641 energy(sigma->0) = -445.96014313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3392469E-03 (-0.1547962E-03)
number of electron 325.9999816 magnetization
augmentation part 9.2319586 magnetization
Broyden mixing:
rms(total) = 0.54408E-02 rms(broyden)= 0.50742E-02
rms(prec ) = 0.58647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
3.7302 2.8145 2.2110 2.2110 0.9944 0.9944 0.9910 0.9910 0.7937 0.7937
0.2932 0.7086 0.7086 0.4689 0.5673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.32203001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06472320
PAW double counting = 34617.47254493 -33947.97546398
entropy T*S EENTRO = -0.07856066
eigenvalues EBANDS = -2599.65251128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98656574 eV
energy without entropy = -445.90800508 energy(sigma->0) = -445.96037885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1163395E-02 (-0.4580046E-04)
number of electron 325.9999816 magnetization
augmentation part 9.2320507 magnetization
Broyden mixing:
rms(total) = 0.31793E-02 rms(broyden)= 0.31558E-02
rms(prec ) = 0.37220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
4.8794 2.7767 2.4333 1.6150 1.1404 1.1404 1.0166 1.0166 0.8156 0.8156
0.2932 0.7307 0.7307 0.7331 0.4692 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.28851383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07352710
PAW double counting = 34619.41052799 -33949.91455510
entropy T*S EENTRO = -0.07882808
eigenvalues EBANDS = -2599.69461928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98772913 eV
energy without entropy = -445.90890105 energy(sigma->0) = -445.96145311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5315586E-03 (-0.2926644E-04)
number of electron 325.9999816 magnetization
augmentation part 9.2330917 magnetization
Broyden mixing:
rms(total) = 0.85296E-02 rms(broyden)= 0.84861E-02
rms(prec ) = 0.96942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
5.1361 2.9771 2.4175 1.6245 1.2321 1.2321 0.9108 0.9108 0.8893 0.8893
0.2932 0.7844 0.7844 0.7231 0.7231 0.4693 0.5588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.30691826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07851108
PAW double counting = 34622.08977251 -33952.59596241
entropy T*S EENTRO = -0.07882925
eigenvalues EBANDS = -2599.67956642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98826069 eV
energy without entropy = -445.90943144 energy(sigma->0) = -445.96198428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2108052E-03 (-0.8713244E-05)
number of electron 325.9999816 magnetization
augmentation part 9.2320850 magnetization
Broyden mixing:
rms(total) = 0.21583E-02 rms(broyden)= 0.21314E-02
rms(prec ) = 0.23661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
5.7872 2.9321 2.3688 1.8149 1.8149 1.0665 1.0665 0.9748 0.9748 0.8283
0.8283 0.2932 0.7681 0.7681 0.6987 0.6987 0.4694 0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.17038976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07338101
PAW double counting = 34622.82759698 -33953.33256099
entropy T*S EENTRO = -0.07890448
eigenvalues EBANDS = -2599.81232633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98847150 eV
energy without entropy = -445.90956702 energy(sigma->0) = -445.96217000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1820648E-03 (-0.7150855E-05)
number of electron 325.9999816 magnetization
augmentation part 9.2318730 magnetization
Broyden mixing:
rms(total) = 0.17760E-02 rms(broyden)= 0.17531E-02
rms(prec ) = 0.20192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
6.2017 3.0643 2.3083 2.3083 1.4575 1.0259 1.0259 1.1701 0.9692 0.9692
0.8331 0.8331 0.2932 0.7384 0.7384 0.7945 0.7500 0.4693 0.5528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.09174223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07081618
PAW double counting = 34621.66403077 -33952.16862486
entropy T*S EENTRO = -0.07888409
eigenvalues EBANDS = -2599.88898139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98865356 eV
energy without entropy = -445.90976947 energy(sigma->0) = -445.96235886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1171333E-03 (-0.9952877E-06)
number of electron 325.9999816 magnetization
augmentation part 9.2319028 magnetization
Broyden mixing:
rms(total) = 0.12933E-02 rms(broyden)= 0.12929E-02
rms(prec ) = 0.15074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4508
7.1247 3.1254 2.5639 2.5639 1.3407 1.3407 1.0468 1.0468 0.9946 0.9946
0.8460 0.8460 0.2932 0.8940 0.7540 0.7540 0.4693 0.7853 0.6812 0.5505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.09054775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07192334
PAW double counting = 34622.31555641 -33952.82056450
entropy T*S EENTRO = -0.07886301
eigenvalues EBANDS = -2599.89100725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98877070 eV
energy without entropy = -445.90990769 energy(sigma->0) = -445.96248303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.8499249E-04 (-0.9130117E-06)
number of electron 325.9999816 magnetization
augmentation part 9.2317860 magnetization
Broyden mixing:
rms(total) = 0.95070E-03 rms(broyden)= 0.95050E-03
rms(prec ) = 0.11216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
7.2997 3.2195 2.5350 2.5350 1.5033 1.1865 1.1865 0.9804 0.9804 0.9756
0.9756 0.2932 0.8431 0.8431 0.8929 0.7510 0.7510 0.7138 0.7138 0.4693
0.5500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.08269329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07271307
PAW double counting = 34622.65546321 -33953.16055188
entropy T*S EENTRO = -0.07885468
eigenvalues EBANDS = -2599.89966419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98885569 eV
energy without entropy = -445.91000101 energy(sigma->0) = -445.96257079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2074579E-04 (-0.4149756E-06)
number of electron 325.9999816 magnetization
augmentation part 9.2322802 magnetization
Broyden mixing:
rms(total) = 0.97203E-03 rms(broyden)= 0.96096E-03
rms(prec ) = 0.11064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
7.4201 3.1202 3.1202 2.4635 1.8177 1.8177 1.0631 1.0631 1.0073 1.0073
1.0929 1.0929 0.2932 0.8365 0.8365 0.4693 0.7577 0.7577 0.7688 0.7688
0.7070 0.5510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.08272283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07256773
PAW double counting = 34622.61057763 -33953.11577443
entropy T*S EENTRO = -0.07884523
eigenvalues EBANDS = -2599.89941138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98887643 eV
energy without entropy = -445.91003120 energy(sigma->0) = -445.96259469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3994261E-04 (-0.4609509E-06)
number of electron 325.9999816 magnetization
augmentation part 9.2320595 magnetization
Broyden mixing:
rms(total) = 0.36197E-03 rms(broyden)= 0.35918E-03
rms(prec ) = 0.38067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
7.6059 3.8419 2.8547 2.2224 2.2224 1.7889 1.0155 1.0155 1.0594 1.0594
0.9755 0.9755 0.8598 0.8598 0.2932 0.8433 0.8433 0.7446 0.7446 0.4693
0.7234 0.7234 0.5508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.06826218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07256802
PAW double counting = 34622.55045383 -33953.05592208
entropy T*S EENTRO = -0.07885224
eigenvalues EBANDS = -2599.91363380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98891638 eV
energy without entropy = -445.91006414 energy(sigma->0) = -445.96263230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9025753E-05 (-0.1173720E-06)
number of electron 325.9999816 magnetization
augmentation part 9.2320595 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24097.62285786
-Hartree energ DENC = -38786.06803933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07291410
PAW double counting = 34622.88168208 -33953.38722987
entropy T*S EENTRO = -0.07885548
eigenvalues EBANDS = -2599.91412897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98892540 eV
energy without entropy = -445.91006992 energy(sigma->0) = -445.96264024
--------------------------------------------------------------------------------------------------------
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 -89.9431 2 -89.9453 3 -89.9363 4 -89.9273 5 -90.0744
6 -90.0924 7 -89.8172 8 -90.2846 9 -89.8094 10 -90.2769
11 -89.7465 12 -89.9044 13 -89.9437 14 -89.9324 15 -90.0264
16 -90.2451 17 -90.1950 18 -89.9253 19 -90.2706 20 -89.9852
21 -90.2856 22 -89.9394 23 -89.9511 24 -89.9412 25 -89.9179
26 -89.9990 27 -90.1574 28 -89.8124 29 -90.2871 30 -89.8395
31 -90.2792 32 -89.9068 33 -89.9493 34 -89.9176 35 -89.9941
36 -90.2135 37 -90.3161 38 -89.9200 39 -90.2689 40 -89.9832
41 -90.2824 42 -90.0315 43 -76.0782 44 -76.8553 45 -77.0569
46 -77.0569 47 -76.8132 48 -76.2315 49 -77.0570 50 -77.0656
51 -76.3742 52 -76.8409 53 -77.0486 54 -77.0561 55 -76.8455
56 -76.5388 57 -77.0598 58 -77.0535 59 -40.0408 60 -40.3643
61 -40.3924 62 -39.9416 63 -39.3410 64 -40.3917 65 -40.3684
66 -39.8909 67 -40.0143 68 -40.3758 69 -40.3893 70 -39.9275
71 -40.3901 72 -40.3605 73 -37.4872 74 -67.8848 75 -80.2045
76 -79.4432 77 -80.2653 78 -79.6226 79 -77.7590 80 -79.1769
E-fermi : -0.9628 XC(G=0): -5.5299 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6626 2.00000
2 -24.1562 2.00000
3 -24.0331 2.00000
4 -23.3426 2.00000
5 -22.9500 2.00000
6 -22.0200 2.00000
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23 -14.8314 2.00000
24 -12.4465 2.00000
25 -11.7521 2.00000
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31 -10.6348 2.00000
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34 -10.3718 2.00000
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129 -3.5705 2.00000
130 -3.5656 2.00000
131 -3.5339 2.00000
132 -3.4739 2.00000
133 -3.3758 2.00000
134 -3.2996 2.00000
135 -3.2385 2.00000
136 -3.2357 2.00000
137 -2.9306 2.00000
138 -2.6917 2.00000
139 -2.6816 2.00000
140 -2.6195 2.00000
141 -2.5108 2.00000
142 -2.4362 2.00000
143 -2.4181 2.00000
144 -2.3838 2.00000
145 -2.3784 2.00000
146 -2.3250 2.00000
147 -2.3110 2.00000
148 -2.3010 2.00000
149 -2.2694 2.00000
150 -2.1588 2.00000
151 -2.0863 2.00000
152 -2.0498 2.00000
153 -2.0352 2.00000
154 -1.9844 2.00000
155 -1.9455 2.00000
156 -1.9169 2.00000
157 -1.8575 2.00000
158 -1.7426 2.00000
159 -1.6562 2.00001
160 -1.5268 2.00049
161 -1.0975 1.90057
162 -1.0037 1.33848
163 -0.9848 1.18541
164 -0.6627 -0.05526
165 0.2245 -0.00000
166 0.5480 -0.00000
167 0.5545 -0.00000
168 0.6163 -0.00000
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170 0.6245 -0.00000
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174 0.8968 -0.00000
175 0.9914 -0.00000
176 1.0901 -0.00000
177 1.1446 -0.00000
178 1.2787 -0.00000
179 1.5264 -0.00000
180 1.5355 -0.00000
181 1.6254 -0.00000
182 1.6419 -0.00000
183 1.9750 -0.00000
184 1.9894 -0.00000
185 2.0473 -0.00000
186 2.1285 -0.00000
187 2.1840 -0.00000
188 2.2274 -0.00000
189 2.3144 -0.00000
190 2.3499 -0.00000
191 2.3787 -0.00000
192 2.3984 -0.00000
193 2.4478 -0.00000
194 2.4861 -0.00000
195 2.5395 -0.00000
196 2.7064 -0.00000
197 2.7203 -0.00000
198 2.7643 -0.00000
199 2.9113 -0.00000
200 2.9904 -0.00000
201 3.0847 -0.00000
202 3.0951 -0.00000
203 3.1047 -0.00000
204 3.1395 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6617 2.00000
2 -24.1552 2.00000
3 -24.0330 2.00000
4 -23.3434 2.00000
5 -22.9483 2.00000
6 -22.0190 2.00000
7 -21.6400 2.00000
8 -21.6365 2.00000
9 -21.6064 2.00000
10 -21.6035 2.00000
11 -21.5186 2.00000
12 -21.4973 2.00000
13 -20.9482 2.00000
14 -20.9456 2.00000
15 -20.9094 2.00000
16 -20.9057 2.00000
17 -20.6707 2.00000
18 -20.6632 2.00000
19 -20.6140 2.00000
20 -20.5192 2.00000
21 -20.3387 2.00000
22 -20.0657 2.00000
23 -14.8304 2.00000
24 -11.9161 2.00000
25 -11.9129 2.00000
26 -11.2737 2.00000
27 -11.2601 2.00000
28 -11.0299 2.00000
29 -11.0245 2.00000
30 -10.9095 2.00000
31 -10.9067 2.00000
32 -10.7227 2.00000
33 -10.7065 2.00000
34 -10.5924 2.00000
35 -10.5596 2.00000
36 -10.3818 2.00000
37 -10.3746 2.00000
38 -10.3385 2.00000
39 -10.3316 2.00000
40 -9.7855 2.00000
41 -9.7593 2.00000
42 -9.6497 2.00000
43 -9.6401 2.00000
44 -9.5885 2.00000
45 -9.4832 2.00000
46 -9.4775 2.00000
47 -9.4293 2.00000
48 -9.3563 2.00000
49 -9.2542 2.00000
50 -8.7515 2.00000
51 -8.7104 2.00000
52 -8.5845 2.00000
53 -8.5500 2.00000
54 -8.5300 2.00000
55 -8.4446 2.00000
56 -8.2748 2.00000
57 -8.1095 2.00000
58 -7.7181 2.00000
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60 -7.6249 2.00000
61 -7.6087 2.00000
62 -7.5209 2.00000
63 -7.4168 2.00000
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65 -7.0246 2.00000
66 -6.9503 2.00000
67 -6.8372 2.00000
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69 -6.7293 2.00000
70 -6.5787 2.00000
71 -6.5103 2.00000
72 -6.4162 2.00000
73 -6.2868 2.00000
74 -6.1778 2.00000
75 -6.1183 2.00000
76 -6.0439 2.00000
77 -6.0290 2.00000
78 -5.9974 2.00000
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80 -5.8539 2.00000
81 -5.8451 2.00000
82 -5.7073 2.00000
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84 -5.5452 2.00000
85 -5.5419 2.00000
86 -5.4611 2.00000
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90 -5.3151 2.00000
91 -5.3016 2.00000
92 -5.2507 2.00000
93 -5.1983 2.00000
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95 -5.1114 2.00000
96 -5.0604 2.00000
97 -5.0268 2.00000
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99 -4.9780 2.00000
100 -4.9562 2.00000
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102 -4.8088 2.00000
103 -4.7714 2.00000
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106 -4.6071 2.00000
107 -4.5951 2.00000
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118 -4.1449 2.00000
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120 -4.0486 2.00000
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122 -3.9883 2.00000
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124 -3.9213 2.00000
125 -3.8773 2.00000
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128 -3.7589 2.00000
129 -3.6916 2.00000
130 -3.6144 2.00000
131 -3.4523 2.00000
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136 -3.3016 2.00000
137 -3.2479 2.00000
138 -3.1752 2.00000
139 -3.1350 2.00000
140 -3.1088 2.00000
141 -3.0648 2.00000
142 -2.9959 2.00000
143 -2.9622 2.00000
144 -2.8973 2.00000
145 -2.6438 2.00000
146 -2.5533 2.00000
147 -2.4203 2.00000
148 -2.4165 2.00000
149 -2.3049 2.00000
150 -2.2907 2.00000
151 -2.2222 2.00000
152 -2.2181 2.00000
153 -2.1254 2.00000
154 -2.1170 2.00000
155 -2.0023 2.00000
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159 -1.8986 2.00000
160 -1.8652 2.00000
161 -1.8110 2.00000
162 -1.7382 2.00000
163 -1.6595 2.00001
164 -0.9912 1.23800
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167 0.7586 -0.00000
168 0.7668 -0.00000
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170 1.4823 -0.00000
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174 1.5848 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.1557 2.00000
3 -24.0328 2.00000
4 -23.3422 2.00000
5 -22.9494 2.00000
6 -22.0195 2.00000
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160 -1.3404 2.02256
161 -1.3274 2.02713
162 -1.0081 1.37250
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 30274.76755-36052.60081 29875.39026 55.38958 56.33061 -2.32563
Hartree 34682.53683-29675.32211 33778.94704 11.78970 66.97279 13.63858
E(xc) -1328.19619 -1329.76305 -1327.52302 0.28551 -0.17960 -0.24610
Local -69215.53934 61461.52476-67875.82051 -65.31289 -131.00543 -19.58059
n-local 888.84309 907.83821 908.34713 -1.16701 0.56996 3.92274
augment -22.30716 -20.80968 -24.11442 -0.23097 0.37108 0.89147
Kinetic 4568.14897 4545.37672 4502.60647 -1.83953 7.15811 2.82518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1895861 -19.1993016 -17.6103817 -1.0856057 0.2175209 -0.8743531
in kB -5.4767190 -14.6252061 -13.4148350 -0.8269679 0.1656981 -0.6660448
external PRESSURE = -11.1722533 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.922E+00 0.463E+01 0.310E-05 -.249E-03 0.133E-04
-.219E+02 -.127E+03 0.267E+02 0.262E+02 0.134E+03 -.272E+02 -.437E+01 -.646E+01 0.534E+00 0.421E-04 0.118E-02 0.385E-03
0.387E+02 -.847E+02 0.300E+02 -.439E+02 0.857E+02 -.344E+02 0.526E+01 -.101E+01 0.431E+01 0.401E-04 0.758E-03 0.628E-04
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.858E+00 -.469E+01 0.128E-04 -.255E-03 -.840E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.879E+00 0.470E+01 0.768E-05 -.415E-03 -.298E-04
0.324E+02 -.861E+02 -.311E+02 -.373E+02 0.871E+02 0.355E+02 0.484E+01 -.104E+01 -.433E+01 -.324E-03 0.707E-03 0.157E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.866E+00 -.470E+01 -.367E-05 -.415E-03 0.163E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.869E+00 0.465E+01 0.329E-04 -.251E-03 -.186E-04
0.435E+01 -.531E+02 -.766E+00 -.447E+01 0.462E+02 0.376E+00 0.678E-01 0.695E+01 0.351E+00 0.850E-04 -.235E-02 -.120E-03
0.280E+02 -.595E+03 -.595E+02 -.335E+02 0.609E+03 0.594E+02 0.547E+01 -.139E+02 0.189E+00 0.375E-03 0.136E-02 0.118E-02
-.209E+03 -.822E+03 -.488E+02 0.253E+03 0.837E+03 0.397E+02 -.444E+02 -.148E+02 0.907E+01 -.647E-02 0.485E-02 -.425E-02
0.126E+03 -.867E+03 0.336E+03 -.144E+03 0.885E+03 -.373E+03 0.176E+02 -.182E+02 0.372E+02 0.323E-02 0.380E-02 0.700E-02
0.399E+02 -.804E+03 -.321E+03 -.495E+02 0.817E+03 0.365E+03 0.959E+01 -.134E+02 -.443E+02 -.277E-02 0.457E-02 -.917E-02
0.190E+03 -.753E+03 -.312E+02 -.212E+03 0.763E+03 0.381E+02 0.222E+02 -.101E+02 -.688E+01 0.694E-02 0.849E-02 0.408E-02
0.108E+02 -.816E+03 -.229E+02 -.106E+02 0.863E+03 0.251E+02 -.123E+00 -.467E+02 -.216E+01 0.140E-03 -.845E-02 -.429E-03
-.240E+03 -.700E+03 0.231E+03 0.273E+03 0.703E+03 -.247E+03 -.330E+02 -.348E+01 0.153E+02 -.215E-02 0.893E-02 0.112E-01
-----------------------------------------------------------------------------------------------
-.750E+02 0.712E+02 0.356E+02 -.114E-12 -.216E-11 0.853E-13 0.750E+02 -.713E+02 -.356E+02 -.212E-02 0.862E-01 0.807E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51095 7.79788 0.67848 0.001481 0.009033 0.002164
6.51534 9.75628 4.81641 -0.001620 0.010871 0.001095
0.76306 7.79067 2.08794 0.003037 0.004502 0.001955
0.76553 9.71460 3.44606 -0.000441 0.004870 0.012016
6.59620 13.74150 4.76251 0.012409 -0.004552 0.012175
0.79972 13.62400 3.30501 0.031651 0.005876 -0.009303
6.50535 11.62182 0.71566 -0.003885 0.007200 -0.006030
6.48224 5.82364 4.79318 0.000157 -0.003200 -0.002288
0.76521 11.61802 2.09159 -0.000175 -0.018253 -0.026711
0.73303 5.80399 3.39917 0.002461 0.000019 0.005798
2.70299 16.69342 5.60300 -0.086348 0.036840 0.193853
6.51437 7.80459 6.12500 0.002646 0.001035 0.004091
6.51257 9.73775 10.17215 0.004094 0.006109 -0.010741
0.76633 7.84051 7.52735 0.002369 -0.000415 -0.007557
0.77217 9.83383 8.80675 -0.001294 0.002865 -0.005488
6.52954 13.61740 10.30828 0.009609 0.013943 -0.006020
0.79181 13.76112 8.89545 0.023567 0.222740 -0.063712
6.52274 11.75871 6.07607 0.003542 0.004842 -0.007283
6.48299 5.80617 10.21517 0.002530 -0.000996 -0.002926
0.77690 11.82564 7.48447 -0.004629 -0.019344 -0.011296
0.73752 5.83653 8.83171 0.001941 0.006949 -0.000438
2.67836 7.79856 0.67919 0.003588 -0.003085 0.003178
2.68211 9.76274 4.81461 0.005588 -0.039737 -0.027690
4.59459 7.80221 2.08700 0.000263 0.009384 0.001137
4.60034 9.72479 3.45078 0.005047 0.014282 0.000553
2.70906 13.70720 4.71120 -0.009249 0.013537 0.054903
4.66565 13.71031 3.36595 -0.018797 0.030025 0.004039
2.70768 11.61891 0.74280 0.013929 -0.003130 0.013429
2.64807 5.81986 4.79146 0.000719 0.003875 -0.005146
4.62035 11.66575 2.14672 0.009332 0.013262 0.001059
4.56566 5.81560 3.40156 0.000425 -0.001525 0.000807
2.67566 7.80549 6.11747 0.000582 -0.014180 0.011536
2.68785 9.74345 10.18312 0.003398 -0.001560 -0.008603
4.59244 7.81838 7.51634 0.002638 0.007907 -0.003255
4.59739 9.79679 8.80320 0.005989 0.010096 -0.005156
2.71020 13.60105 10.33332 0.001660 0.008180 0.015947
4.60259 13.71687 8.87616 -0.012749 0.058240 -0.014374
2.69274 11.76081 6.07275 0.005992 -0.014447 0.014698
2.65315 5.80607 10.21681 0.002489 -0.004591 -0.002888
4.60548 11.77928 7.48828 0.008886 -0.004863 -0.005561
4.56717 5.82415 8.82797 0.001735 0.001058 0.002443
4.50369 16.79244 8.08251 -0.021272 -0.020271 -0.045844
2.59335 14.99318 5.68676 0.000210 -0.023315 -0.058907
0.86516 14.93075 2.25772 0.004730 0.004864 0.009523
2.56631 4.51431 5.85659 0.000390 0.008817 0.004444
0.64832 4.49380 2.34001 0.003002 0.001134 -0.000012
2.78977 14.92432 0.50895 -0.002830 -0.001516 0.001408
0.84434 15.31194 8.45052 -0.027725 -0.273359 0.194543
2.56609 4.50167 0.44515 0.001325 -0.001534 0.001874
0.65106 4.55669 7.73673 0.002066 0.002379 0.000005
6.70786 14.96156 5.84463 0.031796 0.021350 -0.002647
4.72880 14.97545 2.27228 0.014226 -0.017770 0.000607
6.39593 4.52018 5.86051 0.003272 -0.002554 0.000254
4.48298 4.50789 2.33913 0.002887 -0.002679 0.001369
6.59979 14.94376 0.48178 0.003204 0.008612 -0.005009
4.54920 15.12574 8.06822 -0.025014 0.015111 0.019771
6.39772 4.50150 0.44319 0.002025 -0.001706 -0.000733
4.48166 4.53715 7.74147 0.003145 -0.000162 0.000434
0.09508 15.05023 1.61524 -0.011792 0.005578 -0.015900
7.15569 4.43894 6.51338 -0.000053 -0.002629 -0.000539
1.40696 4.40337 1.68848 0.000885 0.000270 0.001592
2.01990 15.04870 1.15704 -0.012689 0.003272 0.004599
0.85937 15.84764 7.60613 0.103245 0.074587 -0.178389
7.15652 4.40792 1.09420 0.000687 -0.001045 -0.000940
1.41399 4.45796 7.08967 0.001599 0.003723 0.000912
7.27375 15.76677 5.74755 -0.037607 -0.034819 0.019984
3.94388 15.08544 1.64639 0.006789 0.005726 -0.012269
3.32560 4.42564 6.50845 0.001362 0.006297 -0.001374
5.24167 4.41640 1.68764 -0.000527 -0.002167 0.000790
5.83974 15.06222 1.14618 -0.003007 -0.003309 0.008506
3.32472 4.41195 1.09690 0.001418 -0.001202 -0.000376
5.24272 4.44608 7.09101 0.001718 -0.000686 0.002656
3.34231 19.08132 7.09567 -0.047458 -0.005306 -0.039112
3.38548 17.44954 7.00454 -0.002131 -0.049833 0.052344
6.00415 17.24884 7.78844 -0.039766 0.050803 0.005626
2.04159 17.30510 4.25942 -0.112127 0.057485 0.024709
4.19094 17.19468 9.59983 -0.014282 -0.002265 -0.059467
1.07929 16.75201 6.34089 0.000097 -0.052070 0.010238
3.34816 20.05734 7.14425 0.000476 0.116729 0.034775
4.23351 16.70976 4.89922 0.133160 -0.260203 -0.103858
-----------------------------------------------------------------------------------
total drift: 0.027135 -0.019611 0.070515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9889254020 eV
energy without entropy= -445.9100699209 energy(sigma->0) = -445.96264024
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.919 0.173 1.797
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.893 0.459 1.948
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.718 0.903 0.153 1.775
17 0.708 0.904 0.182 1.794
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.705
25 0.723 0.933 0.063 1.719
26 0.706 0.925 0.183 1.815
27 0.714 0.904 0.152 1.771
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.719 0.906 0.154 1.779
37 0.707 0.903 0.176 1.786
38 0.727 0.921 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.948 0.478 2.055
43 1.244 2.952 0.006 4.202
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.953 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.133 0.006 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.139
74 1.009 2.072 0.006 3.088
75 1.475 3.748 0.006 5.228
76 1.473 3.752 0.005 5.230
77 1.474 3.748 0.006 5.228
78 1.471 3.740 0.003 5.214
79 1.471 3.743 0.007 5.221
80 1.475 3.733 0.004 5.212
--------------------------------------------------
tot 61.81 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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): 781.996
User time (sec): 780.264
System time (sec): 1.732
Elapsed time (sec): 782.113
Maximum memory used (kb): 1589576.
Average memory used (kb): N/A
Minor page faults: 174257
Major page faults: 0
Voluntary context switches: 8296