iterations/neb0_image01_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 23:51:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.344 0.657 0.521- 76 1.59 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.742- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.362 0.593 0.518- 11 1.62 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.153- 44 1.01
60 0.933 0.174 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.517- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.641- 74 1.04
74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.806 0.672 0.721- 42 1.61
76 0.392 0.680 0.389- 11 1.59
77 0.562 0.681 0.876- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.426 0.794 0.664- 80 1.62
80 0.580 0.796 0.562- 79 1.62
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848008730 0.306758790 0.063435340
0.847956240 0.385093170 0.444766870
0.097792450 0.306765970 0.193337840
0.097797910 0.383017000 0.318159640
0.853459860 0.540638490 0.435072200
0.102921210 0.537049400 0.308647370
0.850019520 0.458150160 0.064765280
0.844446960 0.228895400 0.442001100
0.099044210 0.458148580 0.193079300
0.094460080 0.228237140 0.314260580
0.344401810 0.656994410 0.521102450
0.848002860 0.307376740 0.564275390
0.849242390 0.383171550 0.939025190
0.098135870 0.307503700 0.693152180
0.098984710 0.385359800 0.812144600
0.850225270 0.536910460 0.949058050
0.098900890 0.540639670 0.822873010
0.849634900 0.463852050 0.563162790
0.844412010 0.228162210 0.942657280
0.098638140 0.464074260 0.693335790
0.094432750 0.228922620 0.814919220
0.347762010 0.306645150 0.063543250
0.348336120 0.384866390 0.444259560
0.597902010 0.306686960 0.193155860
0.598496210 0.382992680 0.317681680
0.355175960 0.538811640 0.432848330
0.605453480 0.536888860 0.307269610
0.348767770 0.457815050 0.065873060
0.344577990 0.228841600 0.441934920
0.600268430 0.458004480 0.191981120
0.594517780 0.228170530 0.314102870
0.348077340 0.307282610 0.564179420
0.348470260 0.383046950 0.939317280
0.598011670 0.307393090 0.693225570
0.598833670 0.385109910 0.812797430
0.347926270 0.536486910 0.950367630
0.597466480 0.538612550 0.825001480
0.349028540 0.463245570 0.563867360
0.344269210 0.228093000 0.942777300
0.599544820 0.463418440 0.692827740
0.594315210 0.228876610 0.815046010
0.603065450 0.657692550 0.741626510
0.361968020 0.593092330 0.517922730
0.111126990 0.589552680 0.213121080
0.333717070 0.177703060 0.541563460
0.083490840 0.176592730 0.216004390
0.361031510 0.588619670 0.046325000
0.110762240 0.596436650 0.742819140
0.333458310 0.176455660 0.041036630
0.083687860 0.177894430 0.714939450
0.843001110 0.595662550 0.517693920
0.613690020 0.588965100 0.210922860
0.833606870 0.177780350 0.541709150
0.583599470 0.176482150 0.215966290
0.861849480 0.589428360 0.044262290
0.591701260 0.593696250 0.743134020
0.833643310 0.176546720 0.040996530
0.583633330 0.177872260 0.715020390
0.011484940 0.593173520 0.152767650
0.932912010 0.174497120 0.601852020
0.182466170 0.173116760 0.155812760
0.261357760 0.593250930 0.106224890
0.013767320 0.621383440 0.741010580
0.932558830 0.173169840 0.101283680
0.183025650 0.174539970 0.654855850
0.939506550 0.621043340 0.517424090
0.512457640 0.592990010 0.151925850
0.432961950 0.174404810 0.601736010
0.682530340 0.173055370 0.155728230
0.761773300 0.593362500 0.104517060
0.432437180 0.173048380 0.101251450
0.682984330 0.174583850 0.654914130
0.456706300 0.724583930 0.640708160
0.467228000 0.683641710 0.634649950
0.806240790 0.672007220 0.720719150
0.391869570 0.680244660 0.388585340
0.562032950 0.680727560 0.875622530
0.138701960 0.670113250 0.535737220
0.425870650 0.793591440 0.664383820
0.580015390 0.796420660 0.562188120
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)
0.84800873 0.30675879 0.06343534
0.84795624 0.38509317 0.44476687
0.09779245 0.30676597 0.19333784
0.09779791 0.38301700 0.31815964
0.85345986 0.54063849 0.43507220
0.10292121 0.53704940 0.30864737
0.85001952 0.45815016 0.06476528
0.84444696 0.22889540 0.44200110
0.09904421 0.45814858 0.19307930
0.09446008 0.22823714 0.31426058
0.34440181 0.65699441 0.52110245
0.84800286 0.30737674 0.56427539
0.84924239 0.38317155 0.93902519
0.09813587 0.30750370 0.69315218
0.09898471 0.38535980 0.81214460
0.85022527 0.53691046 0.94905805
0.09890089 0.54063967 0.82287301
0.84963490 0.46385205 0.56316279
0.84441201 0.22816221 0.94265728
0.09863814 0.46407426 0.69333579
0.09443275 0.22892262 0.81491922
0.34776201 0.30664515 0.06354325
0.34833612 0.38486639 0.44425956
0.59790201 0.30668696 0.19315586
0.59849621 0.38299268 0.31768168
0.35517596 0.53881164 0.43284833
0.60545348 0.53688886 0.30726961
0.34876777 0.45781505 0.06587306
0.34457799 0.22884160 0.44193492
0.60026843 0.45800448 0.19198112
0.59451778 0.22817053 0.31410287
0.34807734 0.30728261 0.56417942
0.34847026 0.38304695 0.93931728
0.59801167 0.30739309 0.69322557
0.59883367 0.38510991 0.81279743
0.34792627 0.53648691 0.95036763
0.59746648 0.53861255 0.82500148
0.34902854 0.46324557 0.56386736
0.34426921 0.22809300 0.94277730
0.59954482 0.46341844 0.69282774
0.59431521 0.22887661 0.81504601
0.60306545 0.65769255 0.74162651
0.36196802 0.59309233 0.51792273
0.11112699 0.58955268 0.21312108
0.33371707 0.17770306 0.54156346
0.08349084 0.17659273 0.21600439
0.36103151 0.58861967 0.04632500
0.11076224 0.59643665 0.74281914
0.33345831 0.17645566 0.04103663
0.08368786 0.17789443 0.71493945
0.84300111 0.59566255 0.51769392
0.61369002 0.58896510 0.21092286
0.83360687 0.17778035 0.54170915
0.58359947 0.17648215 0.21596629
0.86184948 0.58942836 0.04426229
0.59170126 0.59369625 0.74313402
0.83364331 0.17654672 0.04099653
0.58363333 0.17787226 0.71502039
0.01148494 0.59317352 0.15276765
0.93291201 0.17449712 0.60185202
0.18246617 0.17311676 0.15581276
0.26135776 0.59325093 0.10622489
0.01376732 0.62138344 0.74101058
0.93255883 0.17316984 0.10128368
0.18302565 0.17453997 0.65485585
0.93950655 0.62104334 0.51742409
0.51245764 0.59299001 0.15192585
0.43296195 0.17440481 0.60173601
0.68253034 0.17305537 0.15572823
0.76177330 0.59336250 0.10451706
0.43243718 0.17304838 0.10125145
0.68298433 0.17458385 0.65491413
0.45670630 0.72458393 0.64070816
0.46722800 0.68364171 0.63464995
0.80624079 0.67200722 0.72071915
0.39186957 0.68024466 0.38858534
0.56203295 0.68072756 0.87562253
0.13870196 0.67011325 0.53573722
0.42587065 0.79359144 0.66438382
0.58001539 0.79642066 0.56218812
position of ions in cartesian coordinates (Angst):
6.49837570 7.76903447 0.68746527
6.49797346 9.75294664 4.82005421
0.74939332 7.76921631 2.09525244
0.74943516 9.70036515 3.44797874
6.54014825 13.69231853 4.71499055
0.78869552 13.60142051 3.34489180
6.51378458 11.60320258 0.70187818
6.47108150 5.79705068 4.79008084
0.75898569 11.60316257 2.09245057
0.72385704 5.78037946 3.40572361
2.63918551 16.63917183 5.64732274
6.49833072 7.78468479 6.11519911
6.50782936 9.70427931 10.17646013
0.75202499 7.78790021 7.51187039
0.75852973 9.75969937 8.80142219
6.51536127 13.59790169 10.28518884
0.75788741 13.69234841 8.91768876
6.51083720 11.74760979 6.10314158
6.47081367 5.77848176 10.21582203
0.75587393 11.75323752 7.51386022
0.72364761 5.79774006 8.83149147
2.66493506 7.76615640 0.68863472
2.66933452 9.74720317 4.81455636
4.58178289 7.76721529 2.09328028
4.58633631 9.69974921 3.44279896
2.72174890 13.64605136 4.69088989
4.63965056 13.59735465 3.32996065
2.67264230 11.59471552 0.71388348
2.64053560 5.79568813 4.78936363
4.59991701 11.59951306 2.08054931
4.55584920 5.77869248 3.40401447
2.66735146 7.78230084 6.11415906
2.67036245 9.70112367 10.17962559
4.58262323 7.78509888 7.51266574
4.58892230 9.75337060 8.80849708
2.66619380 13.58717478 10.29938110
4.57844538 13.64100916 8.94075554
2.67464060 11.73224995 6.11077719
2.63816938 5.77672894 10.21712272
4.59437191 11.73662810 7.50835435
4.55429689 5.79657480 8.83286552
4.62135085 16.65685306 8.03719931
2.77379713 15.02077497 5.61286328
0.85157724 14.93112908 2.30964856
2.55730728 4.50054324 5.86906402
0.63979866 4.47242280 2.34089574
2.76662056 14.90749949 0.50203607
0.84878212 15.10547389 8.05012415
2.55532438 4.46895134 0.44472463
0.64130844 4.50538991 7.74798470
6.46000181 15.08586887 5.61038361
4.70276799 14.91624792 2.28582587
6.38801281 4.50250070 5.87064290
4.47218110 4.46962223 2.34048284
6.60443875 14.92798053 0.47968194
4.53426593 15.03606997 8.05353659
6.38829205 4.47125754 0.44429005
4.47244057 4.50482843 7.74886187
0.08801024 15.02283120 1.65558274
7.14899802 4.41934896 6.52242682
1.39825651 4.38438969 1.68858339
2.00281065 15.02479170 1.15118675
0.10550035 15.73728128 8.03052432
7.14629157 4.38573400 1.09763757
1.40254386 4.42043419 7.09684311
7.19953264 15.72866784 5.60745939
3.92701414 15.01818359 1.64645994
3.31783072 4.41701110 6.52116959
5.23029825 4.38283491 1.68766732
5.83754498 15.02761735 1.13267855
3.31380935 4.38265788 1.09728829
5.23377722 4.42154550 7.09747470
3.49978605 18.35095753 6.94352091
3.58041489 17.31404668 6.87786652
6.17830380 17.01938926 7.81062082
3.00293570 17.22801231 4.21120036
4.30691470 17.24024233 9.48934902
1.06288699 16.97142219 5.80592354
3.26348938 20.09865553 7.20010020
4.44471594 20.17030892 6.09257883
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088376E+04 (-0.1160640E+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 = 21736.55747081
-Hartree energ DENC = -35920.19865574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70092335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00358993
eigenvalues EBANDS = -537.77448343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.37619780 eV
energy without entropy = 2088.37260787 energy(sigma->0) = 2088.37500116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229631E+04 (-0.2142183E+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 = 21736.55747081
-Hartree energ DENC = -35920.19865574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70092335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00662169
eigenvalues EBANDS = -2767.40893972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25522673 eV
energy without entropy = -141.26184842 energy(sigma->0) = -141.25743396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3204570E+03 (-0.3168846E+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 = 21736.55747081
-Hartree energ DENC = -35920.19865574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70092335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00097519
eigenvalues EBANDS = -3087.85835524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.71223912 eV
energy without entropy = -461.71126393 energy(sigma->0) = -461.71191406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1355069E+02 (-0.1333203E+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 = 21736.55747081
-Hartree energ DENC = -35920.19865574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70092335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00359869
eigenvalues EBANDS = -3101.40642503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.26293242 eV
energy without entropy = -475.25933373 energy(sigma->0) = -475.26173286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5367308E+00 (-0.5362091E+00)
number of electron 325.9999798 magnetization
augmentation part 12.3797174 magnetization
Broyden mixing:
rms(total) = 0.43532E+01 rms(broyden)= 0.43501E+01
rms(prec ) = 0.45629E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -35920.19865574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70092335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00337972
eigenvalues EBANDS = -3101.94337484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.79966326 eV
energy without entropy = -475.79628354 energy(sigma->0) = -475.79853669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1673456E+02 (-0.2428244E+02)
number of electron 325.9999815 magnetization
augmentation part 7.8881493 magnetization
Broyden mixing:
rms(total) = 0.41179E+01 rms(broyden)= 0.41159E+01
rms(prec ) = 0.45118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5394
0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36303.87526505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19586805
PAW double counting = 19960.33571268 -19292.03952024
entropy T*S EENTRO = 0.05062343
eigenvalues EBANDS = -2722.17186703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.06510315 eV
energy without entropy = -459.11572658 energy(sigma->0) = -459.08197763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.9260877E+01 (-0.4262907E+01)
number of electron 325.9999840 magnetization
augmentation part 9.3980397 magnetization
Broyden mixing:
rms(total) = 0.19771E+01 rms(broyden)= 0.19747E+01
rms(prec ) = 0.20737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7731
1.1536 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36345.61333762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55968884
PAW double counting = 23603.90279650 -22933.53443521
entropy T*S EENTRO = -0.02942459
eigenvalues EBANDS = -2671.52885909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.80422615 eV
energy without entropy = -449.77480156 energy(sigma->0) = -449.79441795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4404039E+01 (-0.8613336E+00)
number of electron 325.9999839 magnetization
augmentation part 9.4988983 magnetization
Broyden mixing:
rms(total) = 0.11178E+01 rms(broyden)= 0.11176E+01
rms(prec ) = 0.12129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
0.4285 0.9361 1.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36388.19904724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08427347
PAW double counting = 29045.08942507 -28375.44849847
entropy T*S EENTRO = -0.01947172
eigenvalues EBANDS = -2628.34621295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40018684 eV
energy without entropy = -445.38071512 energy(sigma->0) = -445.39369626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1053357E+01 (-0.2275322E+01)
number of electron 325.9999842 magnetization
augmentation part 8.8975275 magnetization
Broyden mixing:
rms(total) = 0.97978E+00 rms(broyden)= 0.97205E+00
rms(prec ) = 0.10187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
1.9950 0.9636 0.4021 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36424.50449153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47057024
PAW double counting = 34699.87564321 -34031.30206036
entropy T*S EENTRO = 0.02822041
eigenvalues EBANDS = -2598.46077071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.45354372 eV
energy without entropy = -446.48176414 energy(sigma->0) = -446.46295053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5152297E+00 (-0.1415690E+00)
number of electron 325.9999842 magnetization
augmentation part 8.8761959 magnetization
Broyden mixing:
rms(total) = 0.86824E+00 rms(broyden)= 0.86798E+00
rms(prec ) = 0.91182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9781
1.7586 0.9704 0.4384 0.8615 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36424.90397735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59893288
PAW double counting = 34821.71175315 -34152.94640442
entropy T*S EENTRO = 0.02923839
eigenvalues EBANDS = -2597.86720166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93831399 eV
energy without entropy = -445.96755238 energy(sigma->0) = -445.94806012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1045959E+01 (-0.1211256E+00)
number of electron 325.9999842 magnetization
augmentation part 8.9683786 magnetization
Broyden mixing:
rms(total) = 0.55850E+00 rms(broyden)= 0.55828E+00
rms(prec ) = 0.59665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
1.8444 1.8444 1.1814 0.8730 0.4458 0.5902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36418.96894375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84438895
PAW double counting = 33999.05055514 -33329.57623974
entropy T*S EENTRO = 0.00329949
eigenvalues EBANDS = -2602.68476044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.89235534 eV
energy without entropy = -444.89565482 energy(sigma->0) = -444.89345517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.6557509E-01 (-0.6932761E+00)
number of electron 325.9999836 magnetization
augmentation part 9.7460394 magnetization
Broyden mixing:
rms(total) = 0.13892E+01 rms(broyden)= 0.13784E+01
rms(prec ) = 0.15171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
2.3514 1.1012 1.1012 0.8319 0.8319 0.4266 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36429.35564660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.93703641
PAW double counting = 33935.29601058 -33265.36307259
entropy T*S EENTRO = 0.01417925
eigenvalues EBANDS = -2592.92578250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95793043 eV
energy without entropy = -444.97210968 energy(sigma->0) = -444.96265684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4854246E+00 (-0.6015834E+00)
number of electron 325.9999844 magnetization
augmentation part 9.0094312 magnetization
Broyden mixing:
rms(total) = 0.36900E+00 rms(broyden)= 0.34080E+00
rms(prec ) = 0.38113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
2.3749 1.1557 1.1557 0.7287 0.7287 0.6167 0.4447 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36429.56723409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01448919
PAW double counting = 34708.13356769 -34038.50903820
entropy T*S EENTRO = 0.00666218
eigenvalues EBANDS = -2592.99029765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47250586 eV
energy without entropy = -444.47916804 energy(sigma->0) = -444.47472659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3843359E-01 (-0.1280299E-01)
number of electron 325.9999844 magnetization
augmentation part 8.9944735 magnetization
Broyden mixing:
rms(total) = 0.32391E+00 rms(broyden)= 0.32268E+00
rms(prec ) = 0.36355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9442
2.3343 1.1783 1.1783 0.8420 0.8420 0.6924 0.6924 0.4221 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36432.47700768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93817642
PAW double counting = 34719.17420073 -34049.54220329
entropy T*S EENTRO = 0.01883077
eigenvalues EBANDS = -2590.06228142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51093945 eV
energy without entropy = -444.52977022 energy(sigma->0) = -444.51721638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1058089E+00 (-0.1655999E-02)
number of electron 325.9999843 magnetization
augmentation part 9.0823500 magnetization
Broyden mixing:
rms(total) = 0.14315E+00 rms(broyden)= 0.14253E+00
rms(prec ) = 0.16206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
2.3686 1.4998 1.4998 0.9911 0.9911 0.7778 0.7778 0.4286 0.5734 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36436.47723759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96371185
PAW double counting = 34729.74400379 -34060.09269660
entropy T*S EENTRO = -0.02574270
eigenvalues EBANDS = -2585.95651436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40513059 eV
energy without entropy = -444.37938789 energy(sigma->0) = -444.39654969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6047969E-03 (-0.1050950E-02)
number of electron 325.9999843 magnetization
augmentation part 9.1148445 magnetization
Broyden mixing:
rms(total) = 0.83259E-01 rms(broyden)= 0.82687E-01
rms(prec ) = 0.93610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
2.5813 1.8047 1.8047 0.8420 0.8420 1.0984 0.9421 0.7038 0.7038 0.4280
0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36440.91869216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06359688
PAW double counting = 34800.24755246 -34130.61959276
entropy T*S EENTRO = -0.02823373
eigenvalues EBANDS = -2581.58971108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40573539 eV
energy without entropy = -444.37750166 energy(sigma->0) = -444.39632414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1040129E-01 (-0.1223093E-01)
number of electron 325.9999842 magnetization
augmentation part 9.1695911 magnetization
Broyden mixing:
rms(total) = 0.65396E-01 rms(broyden)= 0.63171E-01
rms(prec ) = 0.69281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.4359 2.1241 1.5926 1.5926 0.8845 0.8845 0.8843 0.8843 0.6249 0.6249
0.4278 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36448.23070818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23472134
PAW double counting = 34900.01267895 -34230.41230264
entropy T*S EENTRO = -0.01932381
eigenvalues EBANDS = -2574.44054736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41613667 eV
energy without entropy = -444.39681286 energy(sigma->0) = -444.40969540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5267074E-02 (-0.4312284E-03)
number of electron 325.9999842 magnetization
augmentation part 9.1572670 magnetization
Broyden mixing:
rms(total) = 0.31029E-01 rms(broyden)= 0.31026E-01
rms(prec ) = 0.34057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
2.6027 1.8876 1.5404 1.5404 1.0025 1.0025 0.8417 0.8417 0.6411 0.6411
0.6501 0.4279 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36449.12771481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24479335
PAW double counting = 34901.41539424 -34231.82254436
entropy T*S EENTRO = -0.01911665
eigenvalues EBANDS = -2573.55156054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42140375 eV
energy without entropy = -444.40228710 energy(sigma->0) = -444.41503153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3433569E-03 (-0.1550897E-03)
number of electron 325.9999842 magnetization
augmentation part 9.1525281 magnetization
Broyden mixing:
rms(total) = 0.19334E-01 rms(broyden)= 0.19320E-01
rms(prec ) = 0.21678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
2.5154 1.7454 1.7454 1.6386 1.0106 1.0106 1.1647 1.1647 0.8038 0.8038
0.6266 0.6266 0.4279 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36450.12865534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27582890
PAW double counting = 34918.66487373 -34249.08285675
entropy T*S EENTRO = -0.01959682
eigenvalues EBANDS = -2572.57068585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42174711 eV
energy without entropy = -444.40215029 energy(sigma->0) = -444.41521483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8750670E-03 (-0.6238777E-04)
number of electron 325.9999842 magnetization
augmentation part 9.1454216 magnetization
Broyden mixing:
rms(total) = 0.45759E-02 rms(broyden)= 0.42247E-02
rms(prec ) = 0.52350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
2.5490 1.9653 1.9653 1.6169 1.3914 1.3914 0.9260 0.9260 0.9956 0.7760
0.7760 0.6183 0.6183 0.4279 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36451.08940259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29601393
PAW double counting = 34921.51112097 -34251.93039420
entropy T*S EENTRO = -0.02066867
eigenvalues EBANDS = -2571.62863662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42262217 eV
energy without entropy = -444.40195350 energy(sigma->0) = -444.41573261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1091699E-02 (-0.2857524E-04)
number of electron 325.9999842 magnetization
augmentation part 9.1452667 magnetization
Broyden mixing:
rms(total) = 0.47905E-02 rms(broyden)= 0.47794E-02
rms(prec ) = 0.54968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
3.0944 2.5712 1.8513 1.8513 1.1591 1.1591 0.8949 0.8949 1.0299 1.0299
0.8084 0.8084 0.6266 0.6266 0.4278 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36451.75888227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30471470
PAW double counting = 34916.39225187 -34246.80916367
entropy T*S EENTRO = -0.02069306
eigenvalues EBANDS = -2570.97128646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42371387 eV
energy without entropy = -444.40302082 energy(sigma->0) = -444.41681619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1052617E-02 (-0.2037606E-04)
number of electron 325.9999842 magnetization
augmentation part 9.1504419 magnetization
Broyden mixing:
rms(total) = 0.14256E-01 rms(broyden)= 0.14212E-01
rms(prec ) = 0.15853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
2.9359 2.3777 1.8824 1.8824 1.4126 1.0272 1.0272 1.0872 1.0872 0.8925
0.8925 0.8014 0.8014 0.6233 0.6233 0.4278 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36452.70962191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30859150
PAW double counting = 34909.87411279 -34240.29123349
entropy T*S EENTRO = -0.01982003
eigenvalues EBANDS = -2570.02614036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42476649 eV
energy without entropy = -444.40494646 energy(sigma->0) = -444.41815981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3159559E-05 (-0.1803765E-04)
number of electron 325.9999842 magnetization
augmentation part 9.1460797 magnetization
Broyden mixing:
rms(total) = 0.35970E-02 rms(broyden)= 0.34430E-02
rms(prec ) = 0.38223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
3.0390 2.4001 1.9287 1.9287 1.3375 1.3375 0.9497 0.9497 1.0612 0.9049
0.9049 0.8567 0.7772 0.7772 0.6259 0.6259 0.4278 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36452.84892914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31169250
PAW double counting = 34910.66180559 -34241.08137082
entropy T*S EENTRO = -0.02077728
eigenvalues EBANDS = -2569.88653552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42476965 eV
energy without entropy = -444.40399237 energy(sigma->0) = -444.41784389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3907207E-03 (-0.4950596E-05)
number of electron 325.9999842 magnetization
augmentation part 9.1455531 magnetization
Broyden mixing:
rms(total) = 0.30101E-02 rms(broyden)= 0.30048E-02
rms(prec ) = 0.33495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
3.0059 2.2822 1.9800 1.9800 1.6033 1.6033 1.0154 1.0154 0.9754 0.9754
1.0093 1.0093 0.7885 0.7885 0.8788 0.6249 0.6249 0.3063 0.4278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36453.16412188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31633246
PAW double counting = 34913.03218172 -34243.45298445
entropy T*S EENTRO = -0.02077620
eigenvalues EBANDS = -2569.57513704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42516037 eV
energy without entropy = -444.40438417 energy(sigma->0) = -444.41823497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3491141E-03 (-0.9383142E-05)
number of electron 325.9999842 magnetization
augmentation part 9.1436576 magnetization
Broyden mixing:
rms(total) = 0.15158E-02 rms(broyden)= 0.14757E-02
rms(prec ) = 0.16604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
3.3886 2.5802 2.2436 2.2436 1.5711 1.5711 1.0051 1.0051 1.2933 0.9515
0.9515 1.0059 1.0059 0.7849 0.7849 0.3063 0.4278 0.6249 0.6249 0.7753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36453.56808870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32113275
PAW double counting = 34916.16207925 -34246.58346164
entropy T*S EENTRO = -0.02104680
eigenvalues EBANDS = -2569.17546936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42550948 eV
energy without entropy = -444.40446268 energy(sigma->0) = -444.41849388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.2268516E-03 (-0.3098178E-05)
number of electron 325.9999842 magnetization
augmentation part 9.1450492 magnetization
Broyden mixing:
rms(total) = 0.17243E-02 rms(broyden)= 0.17137E-02
rms(prec ) = 0.19610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
5.4162 2.8266 2.4178 1.9695 1.9695 1.3418 1.3418 1.0113 1.0113 0.9628
0.9628 1.0124 1.0124 0.3063 0.9864 0.7883 0.7883 0.4278 0.6243 0.6243
0.7371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36453.82429295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31859519
PAW double counting = 34913.44674313 -34243.86688277
entropy T*S EENTRO = -0.02085588
eigenvalues EBANDS = -2568.91838807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42573633 eV
energy without entropy = -444.40488045 energy(sigma->0) = -444.41878437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1063393E-03 (-0.2043849E-05)
number of electron 325.9999842 magnetization
augmentation part 9.1437706 magnetization
Broyden mixing:
rms(total) = 0.16555E-02 rms(broyden)= 0.16305E-02
rms(prec ) = 0.17744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
5.7670 2.7333 2.2432 1.9878 1.9878 1.3802 1.3802 1.0109 1.0109 1.2392
0.9664 0.9664 0.3063 0.4278 0.9488 0.9488 0.7892 0.7892 0.6243 0.6243
0.7460 0.7460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36454.08831931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32222739
PAW double counting = 34914.32477518 -34244.74570208
entropy T*S EENTRO = -0.02110581
eigenvalues EBANDS = -2568.65706307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42584267 eV
energy without entropy = -444.40473687 energy(sigma->0) = -444.41880741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2009866E-04 (-0.5235380E-06)
number of electron 325.9999842 magnetization
augmentation part 9.1445809 magnetization
Broyden mixing:
rms(total) = 0.57676E-03 rms(broyden)= 0.55960E-03
rms(prec ) = 0.64374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
6.2369 2.5923 2.4164 2.4164 1.6140 1.6140 1.3215 1.3215 1.0010 1.0010
1.2468 1.2468 0.9519 0.9519 0.3063 0.4278 0.7881 0.7881 0.8868 0.8868
0.6240 0.6240 0.6990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36454.11801785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32103152
PAW double counting = 34912.95933738 -34243.37950862
entropy T*S EENTRO = -0.02094660
eigenvalues EBANDS = -2568.62710363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42586277 eV
energy without entropy = -444.40491617 energy(sigma->0) = -444.41888057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2701008E-04 (-0.3577664E-06)
number of electron 325.9999842 magnetization
augmentation part 9.1451689 magnetization
Broyden mixing:
rms(total) = 0.14548E-02 rms(broyden)= 0.14506E-02
rms(prec ) = 0.16159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
6.5867 2.8484 2.4418 2.4418 1.7342 1.7342 1.2968 1.2968 1.0124 1.0124
1.3702 0.9635 0.9635 0.3063 0.4278 0.7863 0.7863 0.9363 0.9363 0.9902
0.6240 0.6240 0.8081 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36454.12378031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31919920
PAW double counting = 34911.29602699 -34241.71485743
entropy T*S EENTRO = -0.02087594
eigenvalues EBANDS = -2568.62094732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42588978 eV
energy without entropy = -444.40501384 energy(sigma->0) = -444.41893114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1151189E-04 (-0.1716432E-06)
number of electron 325.9999842 magnetization
augmentation part 9.1448743 magnetization
Broyden mixing:
rms(total) = 0.66846E-03 rms(broyden)= 0.66531E-03
rms(prec ) = 0.73579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
6.8947 2.7919 2.7919 2.1977 1.8025 1.8025 1.3176 1.3176 1.3574 1.0047
1.0047 1.1143 1.1143 0.9653 0.9653 0.3063 0.4278 0.7880 0.7880 0.8876
0.8876 0.6241 0.6241 0.8241 0.7139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36454.13682626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31925176
PAW double counting = 34911.21480886 -34241.63344352
entropy T*S EENTRO = -0.02094583
eigenvalues EBANDS = -2568.60809132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42590129 eV
energy without entropy = -444.40495546 energy(sigma->0) = -444.41891935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7400067E-05 (-0.7600371E-07)
number of electron 325.9999842 magnetization
augmentation part 9.1448743 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.55747081
-Hartree energ DENC = -36454.15338952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31978721
PAW double counting = 34911.69199785 -34242.11085505
entropy T*S EENTRO = -0.02095909
eigenvalues EBANDS = -2568.59183511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42590869 eV
energy without entropy = -444.40494960 energy(sigma->0) = -444.41892233
--------------------------------------------------------------------------------------------------------
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 -89.5733 2 -89.6226 3 -89.5731 4 -89.5877 5 -89.7107
6 -89.7352 7 -89.4496 8 -89.9192 9 -89.4545 10 -89.9112
11 -90.5530 12 -89.5495 13 -89.5896 14 -89.5513 15 -89.6259
16 -89.7142 17 -89.7174 18 -89.5610 19 -89.9112 20 -89.5657
21 -89.9201 22 -89.5709 23 -89.6298 24 -89.5716 25 -89.5864
26 -89.8636 27 -89.6887 28 -89.4305 29 -89.9197 30 -89.4349
31 -89.9109 32 -89.5522 33 -89.5871 34 -89.5527 35 -89.6326
36 -89.6757 37 -89.8517 38 -89.5901 39 -89.9105 40 -89.5916
41 -89.9188 42 -90.5342 43 -76.5665 44 -76.5854 45 -76.7120
46 -76.7173 47 -76.5148 48 -76.3111 49 -76.7170 50 -76.7141
51 -76.2939 52 -76.5285 53 -76.7115 54 -76.7161 55 -76.5531
56 -76.5549 57 -76.7164 58 -76.7113 59 -39.8053 60 -40.0211
61 -40.0522 62 -39.7452 63 -40.2430 64 -40.0503 65 -40.0234
66 -40.1667 67 -39.7166 68 -40.0236 69 -40.0519 70 -39.7172
71 -40.0524 72 -40.0201 73 -38.6438 74 -68.4555 75 -80.9124
76 -80.6103 77 -80.6214 78 -80.9835 79 -80.0344 80 -79.7830
E-fermi : -0.5284 XC(G=0): -5.5680 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2702 2.00000
2 -25.2235 2.00000
3 -24.6566 2.00000
4 -24.6408 2.00000
5 -24.2398 2.00000
6 -21.4531 2.00000
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18 -20.5914 2.00000
19 -20.5401 2.00000
20 -20.4810 2.00000
21 -20.4199 2.00000
22 -20.2089 2.00000
23 -16.4834 2.00000
24 -12.1029 2.00000
25 -11.4343 2.00000
26 -11.1143 2.00000
27 -11.0269 2.00000
28 -10.7313 2.00000
29 -10.7142 2.00000
30 -10.4771 2.00000
31 -10.4137 2.00000
32 -10.2145 2.00000
33 -10.1860 2.00000
34 -10.0783 2.00000
35 -10.0620 2.00000
36 -9.9727 2.00000
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38 -9.8295 2.00000
39 -9.7979 2.00000
40 -9.7810 2.00000
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48 -8.8979 2.00000
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50 -8.6795 2.00000
51 -8.6153 2.00000
52 -8.4843 2.00000
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55 -8.1407 2.00000
56 -8.0380 2.00000
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62 -7.4336 2.00000
63 -7.3669 2.00000
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66 -7.0549 2.00000
67 -6.9850 2.00000
68 -6.8937 2.00000
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70 -6.7817 2.00000
71 -6.7227 2.00000
72 -6.6595 2.00000
73 -6.6364 2.00000
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78 -6.3353 2.00000
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81 -6.0304 2.00000
82 -5.9302 2.00000
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86 -5.5780 2.00000
87 -5.5190 2.00000
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91 -5.3120 2.00000
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95 -5.0625 2.00000
96 -4.9272 2.00000
97 -4.9093 2.00000
98 -4.8305 2.00000
99 -4.7630 2.00000
100 -4.7403 2.00000
101 -4.7392 2.00000
102 -4.7319 2.00000
103 -4.5777 2.00000
104 -4.5541 2.00000
105 -4.5004 2.00000
106 -4.4485 2.00000
107 -4.4348 2.00000
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109 -4.4042 2.00000
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111 -4.3551 2.00000
112 -4.3251 2.00000
113 -4.3017 2.00000
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115 -4.2290 2.00000
116 -4.1811 2.00000
117 -4.1529 2.00000
118 -4.1430 2.00000
119 -4.0830 2.00000
120 -3.9648 2.00000
121 -3.9280 2.00000
122 -3.9069 2.00000
123 -3.8384 2.00000
124 -3.8356 2.00000
125 -3.7531 2.00000
126 -3.5289 2.00000
127 -3.4807 2.00000
128 -3.4618 2.00000
129 -3.4530 2.00000
130 -3.3674 2.00000
131 -3.3027 2.00000
132 -3.2707 2.00000
133 -3.2232 2.00000
134 -3.2033 2.00000
135 -3.1887 2.00000
136 -2.9382 2.00000
137 -2.8980 2.00000
138 -2.5378 2.00000
139 -2.4151 2.00000
140 -2.3860 2.00000
141 -2.3287 2.00000
142 -2.3019 2.00000
143 -2.2076 2.00000
144 -2.1892 2.00000
145 -2.0807 2.00000
146 -2.0722 2.00000
147 -2.0567 2.00000
148 -2.0345 2.00000
149 -1.9908 2.00000
150 -1.9838 2.00000
151 -1.9591 2.00000
152 -1.9043 2.00000
153 -1.8511 2.00000
154 -1.8289 2.00000
155 -1.7032 2.00000
156 -1.6850 2.00000
157 -1.5397 2.00000
158 -1.5277 2.00000
159 -1.4052 2.00000
160 -1.1894 2.00003
161 -0.9988 2.00437
162 -0.7320 2.05378
163 -0.4531 0.40969
164 -0.4169 0.19987
165 0.5612 -0.00000
166 0.8890 -0.00000
167 0.8941 -0.00000
168 0.9557 -0.00000
169 0.9614 -0.00000
170 0.9662 -0.00000
171 1.1345 -0.00000
172 1.1655 -0.00000
173 1.1921 -0.00000
174 1.2530 -0.00000
175 1.3001 -0.00000
176 1.4671 -0.00000
177 1.4819 -0.00000
178 1.6296 -0.00000
179 1.7800 -0.00000
180 1.8183 -0.00000
181 1.9495 -0.00000
182 1.9530 -0.00000
183 2.3234 -0.00000
184 2.3302 -0.00000
185 2.4034 -0.00000
186 2.4808 -0.00000
187 2.4852 -0.00000
188 2.5221 -0.00000
189 2.6502 -0.00000
190 2.6996 -0.00000
191 2.7091 -0.00000
192 2.7371 -0.00000
193 2.7727 -0.00000
194 2.7817 -0.00000
195 2.7937 -0.00000
196 3.0662 -0.00000
197 3.0747 -0.00000
198 3.1498 -0.00000
199 3.2360 -0.00000
200 3.4175 -0.00000
201 3.4298 -0.00000
202 3.4352 -0.00000
203 3.4586 -0.00000
204 3.4617 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2674 2.00000
2 -25.2250 2.00000
3 -24.6562 2.00000
4 -24.6402 2.00000
5 -24.2391 2.00000
6 -21.2954 2.00000
7 -21.2943 2.00000
8 -21.2623 2.00000
9 -21.2611 2.00000
10 -21.1865 2.00000
11 -21.1636 2.00000
12 -20.9434 2.00000
13 -20.7008 2.00000
14 -20.6354 2.00000
15 -20.6014 2.00000
16 -20.6003 2.00000
17 -20.5815 2.00000
18 -20.5612 2.00000
19 -20.5599 2.00000
20 -20.5381 2.00000
21 -20.3838 2.00000
22 -20.3474 2.00000
23 -16.4830 2.00000
24 -11.5785 2.00000
25 -11.5674 2.00000
26 -10.9860 2.00000
27 -10.9370 2.00000
28 -10.7773 2.00000
29 -10.6822 2.00000
30 -10.5764 2.00000
31 -10.5601 2.00000
32 -10.5345 2.00000
33 -10.3974 2.00000
34 -10.3325 2.00000
35 -10.2566 2.00000
36 -10.1219 2.00000
37 -10.0554 2.00000
38 -10.0235 2.00000
39 -9.9864 2.00000
40 -9.5944 2.00000
41 -9.5635 2.00000
42 -9.4235 2.00000
43 -9.3662 2.00000
44 -9.2946 2.00000
45 -9.2339 2.00000
46 -9.1326 2.00000
47 -9.1300 2.00000
48 -9.0930 2.00000
49 -9.0540 2.00000
50 -8.5825 2.00000
51 -8.4550 2.00000
52 -8.3991 2.00000
53 -8.1983 2.00000
54 -8.1957 2.00000
55 -8.1114 2.00000
56 -8.0427 2.00000
57 -7.9881 2.00000
58 -7.8151 2.00000
59 -7.6047 2.00000
60 -7.3544 2.00000
61 -7.3223 2.00000
62 -7.2673 2.00000
63 -7.2619 2.00000
64 -7.1740 2.00000
65 -7.1466 2.00000
66 -7.1232 2.00000
67 -7.0101 2.00000
68 -6.9026 2.00000
69 -6.8892 2.00000
70 -6.6353 2.00000
71 -6.6145 2.00000
72 -6.5086 2.00000
73 -6.4163 2.00000
74 -6.3939 2.00000
75 -6.2892 2.00000
76 -6.1455 2.00000
77 -5.9640 2.00000
78 -5.8414 2.00000
79 -5.8088 2.00000
80 -5.7980 2.00000
81 -5.7478 2.00000
82 -5.7254 2.00000
83 -5.6471 2.00000
84 -5.6339 2.00000
85 -5.6001 2.00000
86 -5.5067 2.00000
87 -5.4348 2.00000
88 -5.4107 2.00000
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90 -5.2078 2.00000
91 -5.1939 2.00000
92 -5.1772 2.00000
93 -5.1133 2.00000
94 -5.1039 2.00000
95 -5.0951 2.00000
96 -4.9673 2.00000
97 -4.9498 2.00000
98 -4.9336 2.00000
99 -4.8935 2.00000
100 -4.8447 2.00000
101 -4.7761 2.00000
102 -4.7502 2.00000
103 -4.7258 2.00000
104 -4.6887 2.00000
105 -4.6585 2.00000
106 -4.6299 2.00000
107 -4.5673 2.00000
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110 -4.3745 2.00000
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112 -4.3505 2.00000
113 -4.3150 2.00000
114 -4.2990 2.00000
115 -4.2486 2.00000
116 -4.2311 2.00000
117 -4.2036 2.00000
118 -4.1066 2.00000
119 -4.0822 2.00000
120 -4.0384 2.00000
121 -3.9770 2.00000
122 -3.9546 2.00000
123 -3.8507 2.00000
124 -3.8058 2.00000
125 -3.7246 2.00000
126 -3.6950 2.00000
127 -3.6462 2.00000
128 -3.6387 2.00000
129 -3.5762 2.00000
130 -3.5624 2.00000
131 -3.4412 2.00000
132 -3.3961 2.00000
133 -3.2273 2.00000
134 -3.1922 2.00000
135 -3.1067 2.00000
136 -3.0827 2.00000
137 -3.0065 2.00000
138 -3.0031 2.00000
139 -2.8482 2.00000
140 -2.8326 2.00000
141 -2.8231 2.00000
142 -2.7777 2.00000
143 -2.6634 2.00000
144 -2.6173 2.00000
145 -2.5342 2.00000
146 -2.4602 2.00000
147 -2.3929 2.00000
148 -2.3275 2.00000
149 -2.1737 2.00000
150 -2.0719 2.00000
151 -2.0686 2.00000
152 -1.9723 2.00000
153 -1.9586 2.00000
154 -1.9256 2.00000
155 -1.9126 2.00000
156 -1.7833 2.00000
157 -1.7733 2.00000
158 -1.6915 2.00000
159 -1.6650 2.00000
160 -1.6102 2.00000
161 -1.5946 2.00000
162 -1.4568 2.00000
163 -1.4437 2.00000
164 -0.4518 0.40130
165 0.6285 -0.00000
166 0.6352 -0.00000
167 1.1026 -0.00000
168 1.1042 -0.00000
169 1.8065 -0.00000
170 1.8174 -0.00000
171 1.8625 -0.00000
172 1.8697 -0.00000
173 1.8913 -0.00000
174 1.8977 -0.00000
175 2.0487 -0.00000
176 2.0548 -0.00000
177 2.2468 -0.00000
178 2.2587 -0.00000
179 2.4405 -0.00000
180 2.4515 -0.00000
181 2.5160 -0.00000
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183 2.6196 -0.00000
184 2.6312 -0.00000
185 2.6397 -0.00000
186 2.6542 -0.00000
187 2.6578 -0.00000
188 2.6706 -0.00000
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191 2.8939 -0.00000
192 2.9049 -0.00000
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195 3.5941 -0.00000
196 3.6001 -0.00000
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198 3.6779 -0.00000
199 3.7468 -0.00000
200 3.7510 -0.00000
201 3.7637 -0.00000
202 3.7703 -0.00000
203 3.8776 -0.00000
204 3.8880 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2696 2.00000
2 -25.2228 2.00000
3 -24.6563 2.00000
4 -24.6406 2.00000
5 -24.2396 2.00000
6 -21.4366 2.00000
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10 -20.9207 2.00000
11 -20.9206 2.00000
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14 -20.7804 2.00000
15 -20.7494 2.00000
16 -20.7150 2.00000
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18 -20.5897 2.00000
19 -20.5350 2.00000
20 -20.4591 2.00000
21 -20.4400 2.00000
22 -20.2103 2.00000
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25 -11.8235 2.00000
26 -11.2220 2.00000
27 -11.1920 2.00000
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95 -5.1520 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 27746.37249-33143.79173 27133.91121 56.36848 -58.99523 -161.01003
Hartree 32158.71502-26877.13990 31172.41728 50.56979 -57.65047 -100.58205
E(xc) -1327.82762 -1329.48209 -1327.30710 0.03746 0.03634 -0.21298
Local -64147.57353 55741.82651-62539.42664 -116.57542 116.97564 236.06388
n-local 898.51090 907.20012 907.89101 -1.43536 0.02815 -0.20583
augment -27.47304 -17.21478 -25.03352 0.36652 0.24346 5.51639
Kinetic 4551.66640 4555.68836 4512.99873 10.32938 -0.99739 18.89445
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0527328 -18.3568662 -19.9923737 -0.3391442 -0.3595087 -1.5361693
in kB -2.3254411 -13.9834749 -15.2293345 -0.2583455 -0.2738583 -1.1701880
external PRESSURE = -10.5127502 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.616E+03 0.505E+02 -.493E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.616E+01 -.820E-04 0.340E-02 -.462E-04
0.261E+02 0.619E+03 -.501E+02 -.499E+02 -.640E+03 0.566E+02 0.238E+02 0.209E+02 -.654E+01 -.856E-04 0.289E-02 -.225E-03
-.473E+02 -.452E+03 0.697E+01 0.698E+02 0.473E+03 -.135E+02 -.225E+02 -.210E+02 0.649E+01 -.208E-04 -.470E-02 -.127E-03
0.759E+01 -.203E+03 -.126E+02 -.104E+02 0.197E+03 -.453E+01 0.283E+01 0.650E+01 0.171E+02 -.546E-04 -.528E-02 -.146E-04
0.261E+02 0.619E+03 0.504E+02 -.498E+02 -.640E+03 -.569E+02 0.238E+02 0.209E+02 0.649E+01 -.775E-04 0.277E-02 0.126E-04
0.258E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.208E+02 -.607E+01 -.795E-04 0.325E-02 0.272E-03
0.403E+02 -.854E+02 0.316E+02 -.454E+02 0.863E+02 -.362E+02 0.513E+01 -.862E+00 0.453E+01 0.247E-04 -.784E-03 0.109E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.811E+00 -.466E+01 -.891E-05 0.550E-03 0.799E-05
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 0.181E-05 0.450E-03 -.310E-04
0.421E+02 -.854E+02 -.289E+02 -.473E+02 0.865E+02 0.334E+02 0.513E+01 -.104E+01 -.449E+01 0.226E-04 -.771E-03 -.960E-05
0.446E+02 -.117E+03 -.170E+02 -.508E+02 0.123E+03 0.167E+02 0.611E+01 -.551E+01 0.313E+00 -.291E-04 -.881E-03 0.577E-04
-.416E+02 0.109E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.833E+00 -.471E+01 0.165E-04 0.442E-03 0.692E-06
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.823E+00 0.466E+01 0.154E-05 0.544E-03 0.275E-04
-.418E+02 -.116E+03 0.183E+02 0.477E+02 0.121E+03 -.182E+02 -.596E+01 -.549E+01 -.133E+00 0.900E-05 -.917E-03 -.409E-04
0.383E+02 -.821E+02 0.300E+02 -.435E+02 0.830E+02 -.344E+02 0.518E+01 -.934E+00 0.440E+01 -.150E-04 -.760E-03 -.198E-04
-.412E+02 0.108E+03 -.307E+02 0.465E+02 -.109E+03 0.354E+02 -.527E+01 0.814E+00 -.467E+01 -.924E-05 0.549E-03 0.753E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.843E+00 0.471E+01 0.107E-04 0.448E-03 -.391E-04
0.350E+02 -.845E+02 -.330E+02 -.401E+02 0.854E+02 0.374E+02 0.506E+01 -.907E+00 -.443E+01 0.119E-04 -.771E-03 -.322E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 0.903E-05 0.441E-03 -.681E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 -.232E-04 0.543E-03 0.468E-04
0.103E+02 -.141E+03 -.839E+01 -.108E+02 0.148E+03 0.881E+01 0.507E+00 -.669E+01 -.419E+00 -.122E-03 -.207E-02 0.135E-03
0.963E+01 -.489E+03 -.911E+01 -.936E+01 0.486E+03 0.896E+01 -.299E+00 0.322E+01 0.183E+00 -.150E-03 -.628E-02 0.204E-03
-.206E+03 -.747E+03 -.498E+02 0.247E+03 0.761E+03 0.427E+02 -.410E+02 -.131E+02 0.710E+01 -.211E-03 -.669E-02 0.106E-02
-.549E+02 -.773E+03 0.322E+03 0.663E+02 0.791E+03 -.365E+03 -.114E+02 -.187E+02 0.428E+02 -.506E-03 -.636E-02 -.893E-03
0.506E+02 -.780E+03 -.323E+03 -.604E+02 0.798E+03 0.366E+03 0.977E+01 -.182E+02 -.433E+02 0.465E-03 -.585E-02 0.950E-03
0.201E+03 -.745E+03 0.575E+02 -.242E+03 0.757E+03 -.525E+02 0.408E+02 -.124E+02 -.507E+01 0.394E-03 -.675E-02 -.630E-03
0.193E+03 -.696E+03 -.192E+03 -.205E+03 0.701E+03 0.203E+03 0.121E+02 -.556E+01 -.115E+02 -.943E-02 -.975E-03 0.987E-02
-.205E+03 -.675E+03 0.210E+03 0.218E+03 0.678E+03 -.222E+03 -.124E+02 -.284E+01 0.116E+02 0.938E-02 0.474E-03 -.922E-02
-----------------------------------------------------------------------------------------------
-.742E+02 -.666E+00 0.344E+00 -.171E-12 -.205E-11 -.199E-12 0.741E+02 0.699E+00 -.345E+00 -.624E-03 -.691E-01 0.161E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49838 7.76903 0.68747 0.001551 -0.005360 0.002787
6.49797 9.75295 4.82005 -0.000017 -0.003837 0.004841
0.74939 7.76922 2.09525 -0.001520 -0.005089 -0.006340
0.74944 9.70037 3.44798 0.002047 -0.012115 -0.000503
6.54015 13.69232 4.71499 -0.006576 0.002725 -0.003428
0.78870 13.60142 3.34489 -0.000213 0.007528 0.004453
6.51378 11.60320 0.70188 -0.007339 -0.002208 0.001802
6.47108 5.79705 4.79008 0.002671 0.000039 0.002492
0.75899 11.60316 2.09245 0.012375 0.002058 0.005464
0.72386 5.78038 3.40572 0.002413 0.001252 -0.005358
2.63919 16.63917 5.64732 0.003599 -0.008070 0.111194
6.49833 7.78468 6.11520 0.001565 -0.002474 -0.000105
6.50783 9.70428 10.17646 0.000184 -0.015497 -0.001688
0.75202 7.78790 7.51187 -0.001109 -0.004269 -0.003557
0.75853 9.75970 8.80142 0.005208 0.000302 -0.000175
6.51536 13.59790 10.28519 0.002650 0.000099 -0.004593
0.75789 13.69235 8.91769 0.001248 0.045269 -0.032708
6.51084 11.74761 6.10314 0.004034 0.003981 0.013270
6.47081 5.77848 10.21582 0.002699 0.003904 0.004396
0.75587 11.75324 7.51386 0.004003 0.010238 -0.002227
0.72365 5.79774 8.83149 0.002353 -0.000410 -0.000717
2.66494 7.76616 0.68863 0.001715 0.000160 0.005249
2.66933 9.74720 4.81456 -0.000258 0.009265 0.008885
4.58178 7.76722 2.09328 0.004339 -0.004496 -0.006619
4.58634 9.69975 3.44280 0.000233 -0.010896 -0.003168
2.72175 13.64605 4.69089 0.001653 0.014066 0.017999
4.63965 13.59735 3.32996 -0.004710 0.000377 -0.000519
2.67264 11.59472 0.71388 0.003264 0.004840 -0.014153
2.64054 5.79569 4.78936 0.002730 -0.003990 0.002509
4.59992 11.59951 2.08055 -0.009952 0.011126 0.018290
4.55585 5.77869 3.40401 0.003199 0.003975 -0.003199
2.66735 7.78230 6.11416 0.003209 -0.001912 0.001329
2.67036 9.70112 10.17963 0.003095 -0.006275 0.002564
4.58262 7.78510 7.51267 0.002003 0.000995 0.001428
4.58892 9.75337 8.80850 -0.002998 0.001832 -0.004382
2.66619 13.58717 10.29938 -0.011348 0.007642 0.005960
4.57845 13.64101 8.94076 -0.013147 0.015345 -0.009622
2.67464 11.73225 6.11078 -0.001439 0.011589 0.009538
2.63817 5.77673 10.21712 -0.000447 0.002788 0.002875
4.59437 11.73663 7.50835 -0.002778 0.005824 -0.008717
4.55430 5.79657 8.83287 0.003561 -0.002273 -0.001384
4.62135 16.65685 8.03720 -0.048225 0.016359 -0.094777
2.77380 15.02077 5.61286 0.002180 -0.083423 -0.022496
0.85158 14.93113 2.30965 0.006768 -0.002946 0.005755
2.55731 4.50054 5.86906 -0.001046 -0.003321 -0.001515
0.63980 4.47242 2.34090 -0.000661 0.001665 0.002379
2.76662 14.90750 0.50204 0.005451 -0.004597 -0.002677
0.84878 15.10547 8.05012 0.092333 -0.125519 0.033474
2.55532 4.46895 0.44472 -0.000579 -0.000637 -0.003165
0.64131 4.50539 7.74798 -0.000956 0.001586 0.001838
6.46000 15.08587 5.61038 0.012593 0.006042 -0.012412
4.70277 14.91625 2.28583 0.005606 -0.003176 0.004636
6.38801 4.50250 5.87064 -0.000659 0.000608 -0.001968
4.47218 4.46962 2.34048 -0.000541 0.002746 0.002534
6.60444 14.92798 0.47968 -0.008150 -0.004904 -0.000646
4.53427 15.03607 8.05354 -0.012532 -0.086787 0.017822
6.38829 4.47126 0.44429 0.000435 0.004619 -0.004444
4.47244 4.50483 7.74886 -0.000995 -0.002063 0.002567
0.08801 15.02283 1.65558 -0.006279 0.000454 0.001892
7.14900 4.41935 6.52243 0.003723 0.000553 0.000910
1.39826 4.38439 1.68858 0.003465 0.002669 -0.000120
2.00281 15.02479 1.15119 -0.000400 -0.008195 -0.004420
0.10550 15.73728 8.03052 -0.111820 0.066678 0.003742
7.14629 4.38573 1.09764 0.002405 0.002451 -0.000833
1.40254 4.42043 7.09684 0.003693 0.002082 -0.000573
7.19953 15.72867 5.60746 -0.021035 -0.012385 -0.002978
3.92701 15.01818 1.64646 -0.002416 0.001763 0.000923
3.31783 4.41701 6.52117 0.003805 0.001565 0.001434
5.23030 4.38283 1.68767 0.002929 0.002765 -0.000292
5.83754 15.02762 1.13268 0.003800 0.006546 0.001505
3.31381 4.38266 1.09729 0.003107 0.001797 -0.000348
5.23378 4.42155 7.09747 0.003015 0.000335 -0.000496
3.49979 18.35096 6.94352 -0.007030 -0.004377 0.002949
3.58041 17.31405 6.87787 -0.027311 0.027645 0.035091
6.17830 17.01939 7.81062 0.006851 0.017641 0.011562
3.00294 17.22801 4.21120 0.010505 0.034729 -0.071447
4.30691 17.24024 9.48935 -0.002473 0.007428 0.024980
1.06289 16.97142 5.80592 0.040020 0.009597 -0.020011
3.26349 20.09866 7.20010 0.005144 -0.004539 -0.007895
4.44472 20.17031 6.09258 0.021531 0.048498 -0.016642
-----------------------------------------------------------------------------------
total drift: -0.028201 -0.035252 0.001221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4259086944 eV
energy without entropy= -444.4049496025 energy(sigma->0) = -444.41892233
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.725 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.162 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.771
20 0.725 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.717
26 0.704 0.918 0.164 1.786
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.925 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.919 0.165 1.788
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.070
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.262 0.008 3.229
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 779.940
User time (sec): 777.653
System time (sec): 2.288
Elapsed time (sec): 780.202
Maximum memory used (kb): 1585256.
Average memory used (kb): N/A
Minor page faults: 188154
Major page faults: 0
Voluntary context switches: 9787