iterations/neb0_image09_iter43_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 17:52:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.63 6 2.38 18 2.38 27 2.39
6 0.105 0.538 0.306- 44 1.68 9 2.35 26 2.36 5 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.660 0.518- 76 1.63 80 1.71 43 1.72 74 1.74 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 33 2.36 13 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.544 0.820- 48 1.59 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.386 0.444- 25 2.35 4 2.36 32 2.36 38 2.37
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.434- 43 1.62 6 2.36 27 2.36 38 2.37
27 0.608 0.541 0.310- 52 1.67 26 2.36 30 2.38 5 2.39
28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.465 0.560- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 18 2.38 38 2.38 35 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.587 0.663 0.746- 75 1.59 77 1.60 56 1.66 74 1.69
43 0.339 0.592 0.524- 26 1.62 11 1.72
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.780- 63 1.01 17 1.59
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.745- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.00 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.112 0.626 0.702- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.623 0.530- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.00
73 0.437 0.754 0.655- 79 0.96
74 0.442 0.690 0.647- 42 1.69 11 1.74
75 0.783 0.681 0.719- 42 1.59
76 0.266 0.683 0.391- 11 1.63
77 0.548 0.679 0.886- 42 1.60
78 0.142 0.662 0.585- 11 1.76
79 0.437 0.791 0.659- 73 0.96
80 0.553 0.660 0.452- 11 1.71
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)
0.849626620 0.307904230 0.062660930
0.850248710 0.385219950 0.444367370
0.099540530 0.307618600 0.192605280
0.099746230 0.383558330 0.317912090
0.860110200 0.542747670 0.439708880
0.104926470 0.538022340 0.305519490
0.848929540 0.458840710 0.066163340
0.845880930 0.229934210 0.442237170
0.099783260 0.458720030 0.192957130
0.095622810 0.229165620 0.313653420
0.350829540 0.659700450 0.518027120
0.850050510 0.308152630 0.565237280
0.849696850 0.384474030 0.938749250
0.099930720 0.309536450 0.694540830
0.100718300 0.388259510 0.812869130
0.852170360 0.537613280 0.951102650
0.103202570 0.543838090 0.820426150
0.851162400 0.464176240 0.560770570
0.845965190 0.229258110 0.942580730
0.101280270 0.466912900 0.690612210
0.096162800 0.230431780 0.815005720
0.349515730 0.307955290 0.062744630
0.349907770 0.385620630 0.444140120
0.599579040 0.308040140 0.192481310
0.600426860 0.383915730 0.318397850
0.353922610 0.540923200 0.433527060
0.608316990 0.541289640 0.310397080
0.353225510 0.458772750 0.068634130
0.345550890 0.229739340 0.442051440
0.602635810 0.460476670 0.198043980
0.595834590 0.229640610 0.313876880
0.349127600 0.308174700 0.564598750
0.350764900 0.384750870 0.939692960
0.599339100 0.308690300 0.693578310
0.599947050 0.386743510 0.812496700
0.353542510 0.537094760 0.953330570
0.600810300 0.541828180 0.818715190
0.351405070 0.464765740 0.560156330
0.346250760 0.229243250 0.942710410
0.601043940 0.465045130 0.690928240
0.595992960 0.229949920 0.814614190
0.587053230 0.662766170 0.746128970
0.339016950 0.591740650 0.524393900
0.112848740 0.589452990 0.208391640
0.334917280 0.178204370 0.540411880
0.084620520 0.177440870 0.215911020
0.364172490 0.589266480 0.046909440
0.109770560 0.604247620 0.780364070
0.334873780 0.177756450 0.041077270
0.084964310 0.179925080 0.713880000
0.875349010 0.590694280 0.539039800
0.616647610 0.591343070 0.210157340
0.834650980 0.178500380 0.540781030
0.585022490 0.178022710 0.215828290
0.861192320 0.590008360 0.044467450
0.594605690 0.597403810 0.744625920
0.834890680 0.177758210 0.040907170
0.584832670 0.179157990 0.714308660
0.012450610 0.594306100 0.149029830
0.933767220 0.175279740 0.601009210
0.183578810 0.173859980 0.155800690
0.263739160 0.594161130 0.106677810
0.111560000 0.625680550 0.702042580
0.933875840 0.174044050 0.100967940
0.184498570 0.176001840 0.654187980
0.949744200 0.622590530 0.530464170
0.514695460 0.595575990 0.152099900
0.433958780 0.174714190 0.600576270
0.683992530 0.174387600 0.155738830
0.762161070 0.594750950 0.105678390
0.433823900 0.174207750 0.101213760
0.684111800 0.175549470 0.654307700
0.436866770 0.753521980 0.654984450
0.442366200 0.689551470 0.647140630
0.782688900 0.680709580 0.718812660
0.266343010 0.683254090 0.391265390
0.547504970 0.678969900 0.886143820
0.141803770 0.661535310 0.585273640
0.436870940 0.791309990 0.658880840
0.553485990 0.660037080 0.451548220
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)
0.84962662 0.30790423 0.06266093
0.85024871 0.38521995 0.44436737
0.09954053 0.30761860 0.19260528
0.09974623 0.38355833 0.31791209
0.86011020 0.54274767 0.43970888
0.10492647 0.53802234 0.30551949
0.84892954 0.45884071 0.06616334
0.84588093 0.22993421 0.44223717
0.09978326 0.45872003 0.19295713
0.09562281 0.22916562 0.31365342
0.35082954 0.65970045 0.51802712
0.85005051 0.30815263 0.56523728
0.84969685 0.38447403 0.93874925
0.09993072 0.30953645 0.69454083
0.10071830 0.38825951 0.81286913
0.85217036 0.53761328 0.95110265
0.10320257 0.54383809 0.82042615
0.85116240 0.46417624 0.56077057
0.84596519 0.22925811 0.94258073
0.10128027 0.46691290 0.69061221
0.09616280 0.23043178 0.81500572
0.34951573 0.30795529 0.06274463
0.34990777 0.38562063 0.44414012
0.59957904 0.30804014 0.19248131
0.60042686 0.38391573 0.31839785
0.35392261 0.54092320 0.43352706
0.60831699 0.54128964 0.31039708
0.35322551 0.45877275 0.06863413
0.34555089 0.22973934 0.44205144
0.60263581 0.46047667 0.19804398
0.59583459 0.22964061 0.31387688
0.34912760 0.30817470 0.56459875
0.35076490 0.38475087 0.93969296
0.59933910 0.30869030 0.69357831
0.59994705 0.38674351 0.81249670
0.35354251 0.53709476 0.95333057
0.60081030 0.54182818 0.81871519
0.35140507 0.46476574 0.56015633
0.34625076 0.22924325 0.94271041
0.60104394 0.46504513 0.69092824
0.59599296 0.22994992 0.81461419
0.58705323 0.66276617 0.74612897
0.33901695 0.59174065 0.52439390
0.11284874 0.58945299 0.20839164
0.33491728 0.17820437 0.54041188
0.08462052 0.17744087 0.21591102
0.36417249 0.58926648 0.04690944
0.10977056 0.60424762 0.78036407
0.33487378 0.17775645 0.04107727
0.08496431 0.17992508 0.71388000
0.87534901 0.59069428 0.53903980
0.61664761 0.59134307 0.21015734
0.83465098 0.17850038 0.54078103
0.58502249 0.17802271 0.21582829
0.86119232 0.59000836 0.04446745
0.59460569 0.59740381 0.74462592
0.83489068 0.17775821 0.04090717
0.58483267 0.17915799 0.71430866
0.01245061 0.59430610 0.14902983
0.93376722 0.17527974 0.60100921
0.18357881 0.17385998 0.15580069
0.26373916 0.59416113 0.10667781
0.11156000 0.62568055 0.70204258
0.93387584 0.17404405 0.10096794
0.18449857 0.17600184 0.65418798
0.94974420 0.62259053 0.53046417
0.51469546 0.59557599 0.15209990
0.43395878 0.17471419 0.60057627
0.68399253 0.17438760 0.15573883
0.76216107 0.59475095 0.10567839
0.43382390 0.17420775 0.10121376
0.68411180 0.17554947 0.65430770
0.43686677 0.75352198 0.65498445
0.44236620 0.68955147 0.64714063
0.78268890 0.68070958 0.71881266
0.26634301 0.68325409 0.39126539
0.54750497 0.67896990 0.88614382
0.14180377 0.66153531 0.58527364
0.43687094 0.79130999 0.65888084
0.55348599 0.66003708 0.45154822
position of ions in cartesian coordinates (Angst):
6.51077375 7.79804411 0.67907279
6.51554089 9.75615750 4.81572472
0.76278904 7.79081019 2.08731350
0.76436534 9.71407498 3.44529598
6.59111047 13.74573604 4.76523946
0.80406203 13.62606139 3.31099415
6.50543196 11.62069159 0.71702932
6.48207015 5.82335979 4.79263919
0.76464910 11.61763522 2.09112659
0.73276716 5.80389433 3.39914366
2.68844185 16.70770554 5.61399459
6.51402206 7.80433514 6.12562337
6.51131193 9.73726618 10.17346970
0.76577910 7.83938204 7.52691956
0.77181440 9.83313800 8.80927411
6.53026669 13.61570145 10.30734670
0.79085161 13.77335223 8.89117150
6.52254259 11.75582029 6.07721647
6.48271585 5.80623675 10.21499244
0.77612084 11.82512949 7.48434408
0.73690515 5.83596135 8.83242889
2.67837399 7.79933727 0.67997987
2.68137823 9.76630520 4.81326196
4.59463414 7.80148619 2.08597000
4.60113107 9.72312656 3.45056028
2.71214435 13.69952915 4.69824547
4.66159393 13.70880968 3.36385386
2.70680241 11.61897042 0.74380591
2.64799103 5.81842447 4.79062639
4.61805848 11.66212424 2.14625410
4.56594005 5.81592402 3.40156536
2.67539971 7.80489409 6.11870345
2.68794651 9.74427748 10.18369693
4.59279546 7.81795228 7.51648848
4.59745424 9.79474348 8.80523799
2.70923161 13.60256931 10.33149125
4.60406941 13.72244885 8.87262938
2.69285219 11.77075008 6.07055979
2.65335420 5.80586040 10.21639782
4.60585982 11.77782597 7.48776898
4.56715365 5.82375766 8.82818578
4.49864761 16.78534857 8.08599364
2.59792079 14.98654205 5.68299304
0.86477118 14.92860432 2.25839438
2.56650461 4.51323952 5.85658405
0.64845551 4.49390296 2.33988386
2.79069021 14.92388073 0.50836980
0.84118278 15.30329607 8.45700832
2.56617126 4.50189540 0.44516506
0.65109000 4.55681856 7.73650317
6.70788700 14.96004147 5.84171446
4.72543230 14.97647286 2.27752973
6.39601392 4.52073632 5.86058463
4.48308584 4.50863876 2.33898729
6.59940287 14.94266973 0.48190532
4.55652286 15.12996837 8.06970470
6.39785077 4.50193998 0.44332164
4.48163123 4.53739109 7.74114867
0.09541027 15.05151515 1.61507502
7.15555158 4.43916975 6.51329307
1.40678278 4.40321263 1.68845259
2.02105956 15.04784361 1.15609516
0.85489544 15.84611075 7.60821797
7.15638395 4.40787442 1.09421582
1.41383099 4.45745780 7.08960523
7.27798478 15.76785228 5.74877813
3.94416278 15.08367664 1.64834616
3.32546953 4.42484652 6.50860119
5.24150316 4.41657524 1.68778219
5.84051650 15.06278151 1.14526419
3.32443593 4.41202032 1.09687983
5.24241713 4.44600099 7.09090266
3.34775375 19.08384837 7.09823678
3.38989643 17.46371844 7.01323126
5.99782331 17.23978696 7.78995969
2.04101312 17.30422973 4.24024476
4.19558534 17.19572748 9.60337097
1.08665647 16.75417557 6.34276261
3.34778570 20.04087507 7.14046297
4.24141849 16.71623110 4.89354546
--------------------------------------------------------------------------------------------------------
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 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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 2347
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097143E+04 (-0.1161171E+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 = 24096.51497596
-Hartree energ DENC = -38270.08661314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25948832
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00396357
eigenvalues EBANDS = -539.63646766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.14269994 eV
energy without entropy = 2097.13873637 energy(sigma->0) = 2097.14137875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2239777E+04 (-0.2150026E+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 = 24096.51497596
-Hartree energ DENC = -38270.08661314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25948832
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01528476
eigenvalues EBANDS = -2779.42461418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63412539 eV
energy without entropy = -142.64941015 energy(sigma->0) = -142.63922031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3235007E+03 (-0.3201074E+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 = 24096.51497596
-Hartree energ DENC = -38270.08661314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25948832
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01551742
eigenvalues EBANDS = -3102.89453159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.13484498 eV
energy without entropy = -466.11932757 energy(sigma->0) = -466.12967251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1303207E+02 (-0.1297813E+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 = 24096.51497596
-Hartree energ DENC = -38270.08661314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25948832
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01543679
eigenvalues EBANDS = -3115.92668151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.16691428 eV
energy without entropy = -479.15147749 energy(sigma->0) = -479.16176868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4719830E+00 (-0.4717493E+00)
number of electron 325.9999839 magnetization
augmentation part 12.2100812 magnetization
Broyden mixing:
rms(total) = 0.42730E+01 rms(broyden)= 0.42696E+01
rms(prec ) = 0.44561E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38270.08661314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25948832
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01545446
eigenvalues EBANDS = -3116.39864681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.63889725 eV
energy without entropy = -479.62344279 energy(sigma->0) = -479.63374576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3252705E+02 (-0.1430507E+02)
number of electron 325.9999869 magnetization
augmentation part 9.4529326 magnetization
Broyden mixing:
rms(total) = 0.27122E+01 rms(broyden)= 0.27103E+01
rms(prec ) = 0.27736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38675.85672569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50791628
PAW double counting = 19901.94795307 -19232.97761254
entropy T*S EENTRO = 0.01035603
eigenvalues EBANDS = -2698.14058558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.11184826 eV
energy without entropy = -447.12220429 energy(sigma->0) = -447.11530027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1930313E+01 (-0.7542769E+01)
number of electron 325.9999869 magnetization
augmentation part 9.1092587 magnetization
Broyden mixing:
rms(total) = 0.13657E+01 rms(broyden)= 0.13639E+01
rms(prec ) = 0.14326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
1.1948 0.7930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38731.86836851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.53674451
PAW double counting = 26880.60237811 -26211.67244310
entropy T*S EENTRO = -0.01503485
eigenvalues EBANDS = -2648.02228713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.04216080 eV
energy without entropy = -449.02712595 energy(sigma->0) = -449.03714918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.2833552E+01 (-0.8157504E+00)
number of electron 325.9999871 magnetization
augmentation part 9.0936223 magnetization
Broyden mixing:
rms(total) = 0.85117E+00 rms(broyden)= 0.84949E+00
rms(prec ) = 0.90214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0542
1.4685 1.1535 0.5407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38739.54291254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.08156520
PAW double counting = 30804.69160654 -30135.34553063
entropy T*S EENTRO = -0.02557427
eigenvalues EBANDS = -2640.46461284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.20860838 eV
energy without entropy = -446.18303410 energy(sigma->0) = -446.20008362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5571027E+00 (-0.1419965E+01)
number of electron 325.9999865 magnetization
augmentation part 9.4147346 magnetization
Broyden mixing:
rms(total) = 0.48084E+00 rms(broyden)= 0.47799E+00
rms(prec ) = 0.55754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.1869 0.9663 0.9663 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38759.41028274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80450206
PAW double counting = 33172.60898592 -32503.14507533
entropy T*S EENTRO = -0.00687749
eigenvalues EBANDS = -2623.01381367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.76571109 eV
energy without entropy = -446.75883360 energy(sigma->0) = -446.76341859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.7825515E+00 (-0.6282617E-01)
number of electron 325.9999870 magnetization
augmentation part 9.1975528 magnetization
Broyden mixing:
rms(total) = 0.35328E+00 rms(broyden)= 0.35086E+00
rms(prec ) = 0.39046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
2.2569 1.0842 1.0842 0.8391 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.82775053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55686760
PAW double counting = 34940.59587415 -34271.38284140
entropy T*S EENTRO = -0.04758068
eigenvalues EBANDS = -2598.27457892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98315962 eV
energy without entropy = -445.93557894 energy(sigma->0) = -445.96729939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1301168E+00 (-0.2775697E+00)
number of electron 325.9999866 magnetization
augmentation part 9.3276738 magnetization
Broyden mixing:
rms(total) = 0.41822E+00 rms(broyden)= 0.41564E+00
rms(prec ) = 0.48793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.3155 1.4916 0.9473 0.9473 0.5546 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38791.29992567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97800726
PAW double counting = 34984.70077197 -34315.43134978
entropy T*S EENTRO = 0.01739511
eigenvalues EBANDS = -2593.47502547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11327642 eV
energy without entropy = -446.13067153 energy(sigma->0) = -446.11907479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1459253E+00 (-0.1083170E+00)
number of electron 325.9999870 magnetization
augmentation part 9.1448620 magnetization
Broyden mixing:
rms(total) = 0.27963E+00 rms(broyden)= 0.27633E+00
rms(prec ) = 0.31424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
2.3445 2.3445 0.9786 0.9786 0.9592 0.5196 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38789.84628482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17963608
PAW double counting = 34993.18014470 -34323.86911440
entropy T*S EENTRO = -0.05468567
eigenvalues EBANDS = -2594.95389720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96735115 eV
energy without entropy = -445.91266548 energy(sigma->0) = -445.94912259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2980121E-01 (-0.1277225E+00)
number of electron 325.9999867 magnetization
augmentation part 9.3168701 magnetization
Broyden mixing:
rms(total) = 0.31764E+00 rms(broyden)= 0.31570E+00
rms(prec ) = 0.36836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
2.4099 2.4099 0.9560 0.9560 0.8884 0.7614 0.4832 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38787.24390714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92869549
PAW double counting = 34693.40668401 -34023.93934862
entropy T*S EENTRO = -0.02808580
eigenvalues EBANDS = -2597.51804047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99715236 eV
energy without entropy = -445.96906656 energy(sigma->0) = -445.98779043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6875480E-01 (-0.4008801E-01)
number of electron 325.9999869 magnetization
augmentation part 9.2301051 magnetization
Broyden mixing:
rms(total) = 0.47686E-01 rms(broyden)= 0.43012E-01
rms(prec ) = 0.49054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.4305 2.4305 1.2708 0.9294 0.9294 0.7679 0.7679 0.4728 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38786.30173714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02352310
PAW double counting = 34678.46213570 -34008.99180978
entropy T*S EENTRO = -0.07640289
eigenvalues EBANDS = -2598.44095672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92839757 eV
energy without entropy = -445.85199468 energy(sigma->0) = -445.90292994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8464756E-02 (-0.1368890E-02)
number of electron 325.9999869 magnetization
augmentation part 9.2235111 magnetization
Broyden mixing:
rms(total) = 0.57132E-01 rms(broyden)= 0.56896E-01
rms(prec ) = 0.65163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
2.5955 2.5955 1.2344 0.9408 0.9408 0.8547 0.8547 0.6849 0.4765 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38786.82502815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08902700
PAW double counting = 34681.22056046 -34011.74895239
entropy T*S EENTRO = -0.07816032
eigenvalues EBANDS = -2597.99115909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93686232 eV
energy without entropy = -445.85870200 energy(sigma->0) = -445.91080888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2017636E-03 (-0.1172008E-02)
number of electron 325.9999868 magnetization
augmentation part 9.2456317 magnetization
Broyden mixing:
rms(total) = 0.32079E-01 rms(broyden)= 0.31633E-01
rms(prec ) = 0.38048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
2.9616 2.3192 1.7786 0.9747 0.9747 0.7562 0.7562 0.8537 0.6045 0.4723
0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38786.65035761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08865515
PAW double counting = 34633.62838573 -33964.14075519
entropy T*S EENTRO = -0.07691206
eigenvalues EBANDS = -2598.18293026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93706409 eV
energy without entropy = -445.86015202 energy(sigma->0) = -445.91142673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1596510E-02 (-0.4655303E-03)
number of electron 325.9999869 magnetization
augmentation part 9.2320246 magnetization
Broyden mixing:
rms(total) = 0.15603E-01 rms(broyden)= 0.15395E-01
rms(prec ) = 0.18530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
3.0451 2.3222 2.3222 0.9122 0.9122 0.9669 0.9669 0.7511 0.7511 0.2965
0.4782 0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38786.68637824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13023685
PAW double counting = 34629.48608475 -33960.00525521
entropy T*S EENTRO = -0.07847596
eigenvalues EBANDS = -2598.18172296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93866060 eV
energy without entropy = -445.86018464 energy(sigma->0) = -445.91250194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3200167E-02 (-0.6055731E-03)
number of electron 325.9999868 magnetization
augmentation part 9.2452526 magnetization
Broyden mixing:
rms(total) = 0.40235E-01 rms(broyden)= 0.40068E-01
rms(prec ) = 0.46978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
3.4582 2.2832 2.2385 1.3360 0.9673 0.9673 0.9035 0.9035 0.7558 0.7558
0.2965 0.4833 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38786.55487575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12870518
PAW double counting = 34624.92616650 -33955.45227862
entropy T*S EENTRO = -0.07721515
eigenvalues EBANDS = -2598.30921309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94186076 eV
energy without entropy = -445.86464562 energy(sigma->0) = -445.91612238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1463096E-02 (-0.7597651E-03)
number of electron 325.9999869 magnetization
augmentation part 9.2294707 magnetization
Broyden mixing:
rms(total) = 0.24528E-01 rms(broyden)= 0.24160E-01
rms(prec ) = 0.27891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
3.4792 2.4725 2.4725 1.9861 0.9217 0.9217 0.9540 0.9540 0.8202 0.8202
0.2965 0.6447 0.5018 0.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.84480155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11976349
PAW double counting = 34616.97370051 -33947.49707761
entropy T*S EENTRO = -0.07810893
eigenvalues EBANDS = -2599.01364993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94332386 eV
energy without entropy = -445.86521493 energy(sigma->0) = -445.91728755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1856479E-02 (-0.6882383E-04)
number of electron 325.9999869 magnetization
augmentation part 9.2329135 magnetization
Broyden mixing:
rms(total) = 0.17654E-01 rms(broyden)= 0.17651E-01
rms(prec ) = 0.20269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
3.9562 2.8072 2.3691 1.7453 1.0213 1.0213 1.0274 1.0274 0.8546 0.8546
0.7166 0.7166 0.2965 0.5121 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.48286534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10903335
PAW double counting = 34621.18890780 -33951.71051340
entropy T*S EENTRO = -0.07789325
eigenvalues EBANDS = -2599.36869965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94518034 eV
energy without entropy = -445.86728709 energy(sigma->0) = -445.91921592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5910582E-03 (-0.4925623E-04)
number of electron 325.9999869 magnetization
augmentation part 9.2361072 magnetization
Broyden mixing:
rms(total) = 0.22369E-02 rms(broyden)= 0.18776E-02
rms(prec ) = 0.22325E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
4.6923 2.8000 2.4524 1.8729 1.0455 1.0455 1.0682 1.0682 0.8358 0.8358
0.7468 0.7468 0.2965 0.6558 0.4982 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.57493530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11908960
PAW double counting = 34624.12344009 -33954.64723354
entropy T*S EENTRO = -0.07806599
eigenvalues EBANDS = -2599.28491642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94577140 eV
energy without entropy = -445.86770541 energy(sigma->0) = -445.91974940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4954190E-03 (-0.1409393E-04)
number of electron 325.9999869 magnetization
augmentation part 9.2358952 magnetization
Broyden mixing:
rms(total) = 0.21164E-02 rms(broyden)= 0.21003E-02
rms(prec ) = 0.22971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
5.7811 2.9808 2.3032 1.9905 1.3510 0.9722 0.9722 0.9497 0.9497 0.8874
0.8874 0.2965 0.7724 0.7024 0.7024 0.4937 0.5086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.46767929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11802722
PAW double counting = 34626.10586450 -33956.62817189
entropy T*S EENTRO = -0.07814432
eigenvalues EBANDS = -2599.39301320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94626681 eV
energy without entropy = -445.86812250 energy(sigma->0) = -445.92021871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2804245E-03 (-0.7058038E-05)
number of electron 325.9999868 magnetization
augmentation part 9.2378419 magnetization
Broyden mixing:
rms(total) = 0.73754E-02 rms(broyden)= 0.73551E-02
rms(prec ) = 0.84467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
5.9577 2.8964 2.3876 1.8233 1.6766 1.0462 1.0462 0.9640 0.9640 0.2965
0.7981 0.7981 0.7793 0.7793 0.7192 0.7192 0.4933 0.5086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.39609502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11449131
PAW double counting = 34624.91616238 -33955.43837432
entropy T*S EENTRO = -0.07810866
eigenvalues EBANDS = -2599.46147309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94654724 eV
energy without entropy = -445.86843858 energy(sigma->0) = -445.92051102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.9291158E-04 (-0.9515314E-05)
number of electron 325.9999869 magnetization
augmentation part 9.2357270 magnetization
Broyden mixing:
rms(total) = 0.18730E-02 rms(broyden)= 0.17850E-02
rms(prec ) = 0.21112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
6.7879 2.7326 2.4697 2.4697 1.5246 1.0845 1.0845 0.9945 0.9945 0.8701
0.8701 0.9726 0.9726 0.2965 0.7731 0.7134 0.7134 0.4927 0.5104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.35279902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11520233
PAW double counting = 34625.43802283 -33955.96086306
entropy T*S EENTRO = -0.07818295
eigenvalues EBANDS = -2599.50487044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94664015 eV
energy without entropy = -445.86845720 energy(sigma->0) = -445.92057917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1315094E-03 (-0.1970090E-05)
number of electron 325.9999869 magnetization
augmentation part 9.2362041 magnetization
Broyden mixing:
rms(total) = 0.42747E-03 rms(broyden)= 0.42577E-03
rms(prec ) = 0.49966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
7.0190 3.2648 2.4991 2.4991 1.5048 1.1110 1.1110 1.0160 1.0160 1.0653
1.0653 0.8668 0.8668 0.2965 0.7417 0.7417 0.7167 0.7167 0.4925 0.5110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.33830611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11517388
PAW double counting = 34625.27342452 -33955.79610304
entropy T*S EENTRO = -0.07812818
eigenvalues EBANDS = -2599.51968289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94677166 eV
energy without entropy = -445.86864348 energy(sigma->0) = -445.92072893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.8369395E-04 (-0.8326905E-06)
number of electron 325.9999869 magnetization
augmentation part 9.2359462 magnetization
Broyden mixing:
rms(total) = 0.84580E-03 rms(broyden)= 0.84375E-03
rms(prec ) = 0.97648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
7.2551 3.1731 2.7176 2.3793 1.7604 1.1041 1.1041 1.1193 1.1193 1.0462
1.0462 0.8751 0.8751 0.2965 0.8241 0.7733 0.7733 0.7025 0.7025 0.4925
0.5110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.32997269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11577912
PAW double counting = 34626.49294065 -33957.01587322
entropy T*S EENTRO = -0.07812847
eigenvalues EBANDS = -2599.52845090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94685535 eV
energy without entropy = -445.86872688 energy(sigma->0) = -445.92081253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2535028E-04 (-0.1570727E-06)
number of electron 325.9999869 magnetization
augmentation part 9.2358077 magnetization
Broyden mixing:
rms(total) = 0.10253E-02 rms(broyden)= 0.10250E-02
rms(prec ) = 0.11898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
7.4555 3.6434 2.7847 2.4265 1.7884 1.7884 1.1765 1.1765 1.1304 1.1304
0.2965 0.9984 0.9984 0.8799 0.8799 0.4925 0.5109 0.7417 0.7417 0.7328
0.7328 0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.32847748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11633568
PAW double counting = 34626.03811818 -33956.56128775
entropy T*S EENTRO = -0.07814052
eigenvalues EBANDS = -2599.53027898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94688070 eV
energy without entropy = -445.86874018 energy(sigma->0) = -445.92083386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2986812E-04 (-0.2636166E-06)
number of electron 325.9999869 magnetization
augmentation part 9.2359426 magnetization
Broyden mixing:
rms(total) = 0.44461E-03 rms(broyden)= 0.44243E-03
rms(prec ) = 0.50454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
7.5913 3.8656 2.8184 2.4551 1.9095 1.9095 1.1311 1.1311 1.1392 1.1392
0.9782 0.9782 0.2965 0.8608 0.8608 0.8353 0.8353 0.4925 0.5109 0.7033
0.7033 0.7625 0.7625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.31458288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11595334
PAW double counting = 34625.33655777 -33955.85988292
entropy T*S EENTRO = -0.07814197
eigenvalues EBANDS = -2599.54366408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94691057 eV
energy without entropy = -445.86876860 energy(sigma->0) = -445.92086325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6625432E-05 (-0.6637831E-07)
number of electron 325.9999869 magnetization
augmentation part 9.2359426 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24096.51497596
-Hartree energ DENC = -38785.30732839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11570588
PAW double counting = 34625.30832994 -33955.83148068
entropy T*S EENTRO = -0.07813851
eigenvalues EBANDS = -2599.55085560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94691720 eV
energy without entropy = -445.86877869 energy(sigma->0) = -445.92087103
--------------------------------------------------------------------------------------------------------
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 -89.9343 2 -89.9347 3 -89.9261 4 -89.9136 5 -90.0641
6 -90.0732 7 -89.8088 8 -90.2755 9 -89.7950 10 -90.2678
11 -89.8256 12 -89.8952 13 -89.9346 14 -89.9221 15 -90.0195
16 -90.2455 17 -90.1893 18 -89.9100 19 -90.2616 20 -89.9767
21 -90.2760 22 -89.9300 23 -89.9375 24 -89.9313 25 -89.9067
26 -89.9628 27 -90.1362 28 -89.8048 29 -90.2780 30 -89.8287
31 -90.2696 32 -89.8962 33 -89.9380 34 -89.9084 35 -89.9873
36 -90.2150 37 -90.3285 38 -89.9081 39 -90.2608 40 -89.9768
41 -90.2737 42 -90.0061 43 -75.9933 44 -76.8352 45 -77.0467
46 -77.0480 47 -76.8136 48 -76.3545 49 -77.0489 50 -77.0561
51 -76.4089 52 -76.8301 53 -77.0404 54 -77.0475 55 -76.8468
56 -76.5970 57 -77.0510 58 -77.0463 59 -40.0239 60 -40.3589
61 -40.3872 62 -39.9443 63 -39.4077 64 -40.3857 65 -40.3613
66 -39.9098 67 -40.0187 68 -40.3682 69 -40.3846 70 -39.9446
71 -40.3852 72 -40.3568 73 -37.7453 74 -67.8800 75 -80.1832
76 -79.4014 77 -80.2563 78 -79.8448 79 -77.8210 80 -79.0344
E-fermi : -0.9585 XC(G=0): -5.5293 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6568 2.00000
2 -24.1432 2.00000
3 -24.0692 2.00000
4 -23.4136 2.00000
5 -22.7833 2.00000
6 -22.1871 2.00000
7 -21.7884 2.00000
8 -21.7452 2.00000
9 -21.6784 2.00000
10 -21.2591 2.00000
11 -21.2580 2.00000
12 -21.2562 2.00000
13 -21.2521 2.00000
14 -21.0928 2.00000
15 -21.0567 2.00000
16 -20.8204 2.00000
17 -20.7601 2.00000
18 -20.6670 2.00000
19 -20.6105 2.00000
20 -20.5292 2.00000
21 -20.4661 2.00000
22 -19.9277 2.00000
23 -14.8271 2.00000
24 -12.4360 2.00000
25 -11.7439 2.00000
26 -11.4323 2.00000
27 -11.3638 2.00000
28 -11.0116 2.00000
29 -10.9441 2.00000
30 -10.8118 2.00000
31 -10.6352 2.00000
32 -10.4863 2.00000
33 -10.4754 2.00000
34 -10.3694 2.00000
35 -10.3526 2.00000
36 -10.2530 2.00000
37 -10.1796 2.00000
38 -10.1342 2.00000
39 -10.1205 2.00000
40 -10.0611 2.00000
41 -9.7488 2.00000
42 -9.7213 2.00000
43 -9.6998 2.00000
44 -9.6322 2.00000
45 -9.5559 2.00000
46 -9.4044 2.00000
47 -9.2618 2.00000
48 -9.2394 2.00000
49 -9.0922 2.00000
50 -8.9048 2.00000
51 -8.8910 2.00000
52 -8.7431 2.00000
53 -8.6881 2.00000
54 -8.5445 2.00000
55 -8.3546 2.00000
56 -8.1482 2.00000
57 -7.9252 2.00000
58 -7.8938 2.00000
59 -7.8135 2.00000
60 -7.7741 2.00000
61 -7.7179 2.00000
62 -7.6303 2.00000
63 -7.4876 2.00000
64 -7.3030 2.00000
65 -7.1826 2.00000
66 -7.0766 2.00000
67 -7.0270 2.00000
68 -6.9817 2.00000
69 -6.9241 2.00000
70 -6.9124 2.00000
71 -6.8277 2.00000
72 -6.6940 2.00000
73 -6.5804 2.00000
74 -6.5194 2.00000
75 -6.3578 2.00000
76 -6.3359 2.00000
77 -6.2723 2.00000
78 -6.2512 2.00000
79 -6.0952 2.00000
80 -5.9938 2.00000
81 -5.9011 2.00000
82 -5.8767 2.00000
83 -5.7949 2.00000
84 -5.7733 2.00000
85 -5.6525 2.00000
86 -5.6052 2.00000
87 -5.5543 2.00000
88 -5.5210 2.00000
89 -5.4821 2.00000
90 -5.1910 2.00000
91 -5.1388 2.00000
92 -5.0886 2.00000
93 -5.0776 2.00000
94 -5.0692 2.00000
95 -5.0510 2.00000
96 -4.9847 2.00000
97 -4.9322 2.00000
98 -4.8501 2.00000
99 -4.8312 2.00000
100 -4.7999 2.00000
101 -4.7833 2.00000
102 -4.7240 2.00000
103 -4.7162 2.00000
104 -4.6790 2.00000
105 -4.6673 2.00000
106 -4.6293 2.00000
107 -4.5615 2.00000
108 -4.5228 2.00000
109 -4.4995 2.00000
110 -4.4834 2.00000
111 -4.4397 2.00000
112 -4.3211 2.00000
113 -4.2855 2.00000
114 -4.2124 2.00000
115 -4.1986 2.00000
116 -4.1785 2.00000
117 -4.1489 2.00000
118 -4.1218 2.00000
119 -4.0620 2.00000
120 -3.9968 2.00000
121 -3.9611 2.00000
122 -3.8865 2.00000
123 -3.8269 2.00000
124 -3.7936 2.00000
125 -3.7378 2.00000
126 -3.6925 2.00000
127 -3.6219 2.00000
128 -3.6008 2.00000
129 -3.5625 2.00000
130 -3.5586 2.00000
131 -3.5425 2.00000
132 -3.4923 2.00000
133 -3.3774 2.00000
134 -3.2812 2.00000
135 -3.2299 2.00000
136 -3.1866 2.00000
137 -2.8772 2.00000
138 -2.6832 2.00000
139 -2.6709 2.00000
140 -2.6102 2.00000
141 -2.5026 2.00000
142 -2.4295 2.00000
143 -2.4097 2.00000
144 -2.3710 2.00000
145 -2.3671 2.00000
146 -2.3160 2.00000
147 -2.2960 2.00000
148 -2.2913 2.00000
149 -2.2574 2.00000
150 -2.1586 2.00000
151 -2.0674 2.00000
152 -2.0455 2.00000
153 -2.0400 2.00000
154 -2.0250 2.00000
155 -2.0075 2.00000
156 -1.9055 2.00000
157 -1.8486 2.00000
158 -1.7428 2.00000
159 -1.6528 2.00001
160 -1.5196 2.00053
161 -1.0925 1.89774
162 -0.9981 1.32769
163 -0.9817 1.19431
164 -0.6579 -0.05503
165 0.2323 -0.00000
166 0.5592 -0.00000
167 0.5641 -0.00000
168 0.6248 -0.00000
169 0.6284 -0.00000
170 0.6346 -0.00000
171 0.8130 -0.00000
172 0.8456 -0.00000
173 0.8946 -0.00000
174 0.9052 -0.00000
175 1.0035 -0.00000
176 1.0988 -0.00000
177 1.1564 -0.00000
178 1.2876 -0.00000
179 1.5306 -0.00000
180 1.5414 -0.00000
181 1.6379 -0.00000
182 1.6527 -0.00000
183 1.9845 -0.00000
184 1.9975 -0.00000
185 2.0565 -0.00000
186 2.1426 -0.00000
187 2.1923 -0.00000
188 2.2326 -0.00000
189 2.3214 -0.00000
190 2.3625 -0.00000
191 2.3874 -0.00000
192 2.4057 -0.00000
193 2.4560 -0.00000
194 2.4965 -0.00000
195 2.5501 -0.00000
196 2.7170 -0.00000
197 2.7308 -0.00000
198 2.7736 -0.00000
199 2.9212 -0.00000
200 2.9995 -0.00000
201 3.0945 -0.00000
202 3.1109 -0.00000
203 3.1183 -0.00000
204 3.1516 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6559 2.00000
2 -24.1419 2.00000
3 -24.0692 2.00000
4 -23.4141 2.00000
5 -22.7819 2.00000
6 -22.1861 2.00000
7 -21.6320 2.00000
8 -21.6295 2.00000
9 -21.5989 2.00000
10 -21.5966 2.00000
11 -21.5103 2.00000
12 -21.4910 2.00000
13 -20.9404 2.00000
14 -20.9387 2.00000
15 -20.9010 2.00000
16 -20.8990 2.00000
17 -20.6730 2.00000
18 -20.6696 2.00000
19 -20.6565 2.00000
20 -20.6003 2.00000
21 -20.4967 2.00000
22 -19.9277 2.00000
23 -14.8260 2.00000
24 -11.9081 2.00000
25 -11.9000 2.00000
26 -11.2663 2.00000
27 -11.2537 2.00000
28 -11.0231 2.00000
29 -11.0152 2.00000
30 -10.9020 2.00000
31 -10.8925 2.00000
32 -10.7278 2.00000
33 -10.7077 2.00000
34 -10.5922 2.00000
35 -10.5580 2.00000
36 -10.3765 2.00000
37 -10.3709 2.00000
38 -10.3354 2.00000
39 -10.3255 2.00000
40 -9.7901 2.00000
41 -9.7590 2.00000
42 -9.6555 2.00000
43 -9.6438 2.00000
44 -9.5899 2.00000
45 -9.4778 2.00000
46 -9.4734 2.00000
47 -9.4690 2.00000
48 -9.3727 2.00000
49 -9.2296 2.00000
50 -8.7505 2.00000
51 -8.7037 2.00000
52 -8.5778 2.00000
53 -8.5395 2.00000
54 -8.5189 2.00000
55 -8.4390 2.00000
56 -8.2714 2.00000
57 -8.1069 2.00000
58 -7.7066 2.00000
59 -7.6565 2.00000
60 -7.6174 2.00000
61 -7.6035 2.00000
62 -7.5120 2.00000
63 -7.4169 2.00000
64 -7.2658 2.00000
65 -7.0152 2.00000
66 -6.9424 2.00000
67 -6.8274 2.00000
68 -6.7572 2.00000
69 -6.7200 2.00000
70 -6.5790 2.00000
71 -6.5028 2.00000
72 -6.4016 2.00000
73 -6.2917 2.00000
74 -6.1725 2.00000
75 -6.1162 2.00000
76 -6.0485 2.00000
77 -6.0324 2.00000
78 -5.9939 2.00000
79 -5.9429 2.00000
80 -5.8489 2.00000
81 -5.8375 2.00000
82 -5.7007 2.00000
83 -5.6329 2.00000
84 -5.5386 2.00000
85 -5.5342 2.00000
86 -5.4605 2.00000
87 -5.4489 2.00000
88 -5.4328 2.00000
89 -5.3736 2.00000
90 -5.3167 2.00000
91 -5.3018 2.00000
92 -5.2516 2.00000
93 -5.1838 2.00000
94 -5.1551 2.00000
95 -5.1141 2.00000
96 -5.0560 2.00000
97 -5.0360 2.00000
98 -5.0096 2.00000
99 -4.9720 2.00000
100 -4.9515 2.00000
101 -4.8653 2.00000
102 -4.8042 2.00000
103 -4.7681 2.00000
104 -4.7313 2.00000
105 -4.6395 2.00000
106 -4.6035 2.00000
107 -4.5929 2.00000
108 -4.5667 2.00000
109 -4.5435 2.00000
110 -4.4751 2.00000
111 -4.4406 2.00000
112 -4.4009 2.00000
113 -4.3714 2.00000
114 -4.3387 2.00000
115 -4.2771 2.00000
116 -4.2305 2.00000
117 -4.2080 2.00000
118 -4.1275 2.00000
119 -4.1127 2.00000
120 -4.0479 2.00000
121 -4.0130 2.00000
122 -3.9899 2.00000
123 -3.9350 2.00000
124 -3.9248 2.00000
125 -3.8697 2.00000
126 -3.8441 2.00000
127 -3.8043 2.00000
128 -3.7506 2.00000
129 -3.6926 2.00000
130 -3.6149 2.00000
131 -3.4298 2.00000
132 -3.4116 2.00000
133 -3.3835 2.00000
134 -3.3588 2.00000
135 -3.3118 2.00000
136 -3.3006 2.00000
137 -3.2205 2.00000
138 -3.1653 2.00000
139 -3.1246 2.00000
140 -3.1031 2.00000
141 -3.0576 2.00000
142 -2.9812 2.00000
143 -2.9522 2.00000
144 -2.8535 2.00000
145 -2.6374 2.00000
146 -2.5452 2.00000
147 -2.4107 2.00000
148 -2.4066 2.00000
149 -2.2941 2.00000
150 -2.2788 2.00000
151 -2.2116 2.00000
152 -2.2044 2.00000
153 -2.1165 2.00000
154 -2.1094 2.00000
155 -2.0497 2.00000
156 -2.0091 2.00000
157 -1.9847 2.00000
158 -1.9390 2.00000
159 -1.8960 2.00000
160 -1.8550 2.00000
161 -1.7972 2.00000
162 -1.7337 2.00000
163 -1.6573 2.00001
164 -0.9877 1.24369
165 0.3154 -0.00000
166 0.3279 -0.00000
167 0.7695 -0.00000
168 0.7801 -0.00000
169 1.4404 -0.00000
170 1.4904 -0.00000
171 1.5523 -0.00000
172 1.5582 -0.00000
173 1.5779 -0.00000
174 1.5957 -0.00000
175 1.7095 -0.00000
176 1.7174 -0.00000
177 1.8856 -0.00000
178 1.9173 -0.00000
179 2.1262 -0.00000
180 2.1517 -0.00000
181 2.1687 -0.00000
182 2.1900 -0.00000
183 2.2869 -0.00000
184 2.2931 -0.00000
185 2.3009 -0.00000
186 2.3276 -0.00000
187 2.3467 -0.00000
188 2.3724 -0.00000
189 2.5124 -0.00000
190 2.5404 -0.00000
191 2.5587 -0.00000
192 2.5902 -0.00000
193 2.7306 -0.00000
194 2.7724 -0.00000
195 3.2282 -0.00000
196 3.2454 -0.00000
197 3.3331 -0.00000
198 3.3713 -0.00000
199 3.4093 -0.00000
200 3.4218 -0.00000
201 3.4736 -0.00000
202 3.4760 -0.00000
203 3.5590 -0.00000
204 3.5941 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6564 2.00000
2 -24.1427 2.00000
3 -24.0687 2.00000
4 -23.4133 2.00000
5 -22.7827 2.00000
6 -22.1866 2.00000
7 -21.7712 2.00000
8 -21.7632 2.00000
9 -21.6782 2.00000
10 -21.2586 2.00000
11 -21.2572 2.00000
12 -21.2570 2.00000
13 -21.2523 2.00000
14 -21.0927 2.00000
15 -21.0566 2.00000
16 -20.7973 2.00000
17 -20.7815 2.00000
18 -20.6728 2.00000
19 -20.6051 2.00000
20 -20.5224 2.00000
21 -20.4717 2.00000
22 -19.9277 2.00000
23 -14.8271 2.00000
24 -12.1928 2.00000
25 -12.1493 2.00000
26 -11.5411 2.00000
27 -11.4790 2.00000
28 -10.8956 2.00000
29 -10.7971 2.00000
30 -10.4425 2.00000
31 -10.4194 2.00000
32 -10.4076 2.00000
33 -10.3807 2.00000
34 -10.3224 2.00000
35 -10.2505 2.00000
36 -10.2308 2.00000
37 -10.2150 2.00000
38 -10.1706 2.00000
39 -10.1574 2.00000
40 -10.1230 2.00000
41 -10.0747 2.00000
42 -9.7733 2.00000
43 -9.7493 2.00000
44 -9.7118 2.00000
45 -9.6323 2.00000
46 -9.4539 2.00000
47 -9.3824 2.00000
48 -9.3738 2.00000
49 -9.1283 2.00000
50 -8.8794 2.00000
51 -8.8591 2.00000
52 -8.8130 2.00000
53 -8.7257 2.00000
54 -8.3593 2.00000
55 -8.3387 2.00000
56 -8.3311 2.00000
57 -8.2244 2.00000
58 -7.8570 2.00000
59 -7.8179 2.00000
60 -7.7313 2.00000
61 -7.6586 2.00000
62 -7.4372 2.00000
63 -7.2820 2.00000
64 -7.0494 2.00000
65 -6.9949 2.00000
66 -6.9470 2.00000
67 -6.9288 2.00000
68 -6.9219 2.00000
69 -6.9074 2.00000
70 -6.8751 2.00000
71 -6.7957 2.00000
72 -6.7044 2.00000
73 -6.6501 2.00000
74 -6.5444 2.00000
75 -6.3904 2.00000
76 -6.3357 2.00000
77 -6.2734 2.00000
78 -6.2383 2.00000
79 -6.1939 2.00000
80 -6.0967 2.00000
81 -5.9977 2.00000
82 -5.9179 2.00000
83 -5.8030 2.00000
84 -5.6228 2.00000
85 -5.5741 2.00000
86 -5.5209 2.00000
87 -5.5050 2.00000
88 -5.4892 2.00000
89 -5.4692 2.00000
90 -5.4624 2.00000
91 -5.4423 2.00000
92 -5.3586 2.00000
93 -5.2484 2.00000
94 -5.1972 2.00000
95 -5.1371 2.00000
96 -5.0902 2.00000
97 -4.9876 2.00000
98 -4.9605 2.00000
99 -4.8698 2.00000
100 -4.8664 2.00000
101 -4.8078 2.00000
102 -4.7582 2.00000
103 -4.7022 2.00000
104 -4.6755 2.00000
105 -4.6373 2.00000
106 -4.5998 2.00000
107 -4.5745 2.00000
108 -4.5487 2.00000
109 -4.4995 2.00000
110 -4.4429 2.00000
111 -4.4184 2.00000
112 -4.3423 2.00000
113 -4.3315 2.00000
114 -4.2389 2.00000
115 -4.1556 2.00000
116 -4.1141 2.00000
117 -4.1066 2.00000
118 -4.0081 2.00000
119 -3.9935 2.00000
120 -3.9154 2.00000
121 -3.8250 2.00000
122 -3.7360 2.00000
123 -3.6990 2.00000
124 -3.6739 2.00000
125 -3.6230 2.00000
126 -3.5438 2.00000
127 -3.5181 2.00000
128 -3.5098 2.00000
129 -3.4895 2.00000
130 -3.4862 2.00000
131 -3.4085 2.00000
132 -3.3735 2.00000
133 -3.2512 2.00000
134 -3.2172 2.00000
135 -3.1873 2.00000
136 -3.0478 2.00000
137 -3.0104 2.00000
138 -2.9096 2.00000
139 -2.8949 2.00000
140 -2.8091 2.00000
141 -2.7615 2.00000
142 -2.7475 2.00000
143 -2.6926 2.00000
144 -2.6241 2.00000
145 -2.3408 2.00000
146 -2.2974 2.00000
147 -2.2747 2.00000
148 -2.2145 2.00000
149 -2.1287 2.00000
150 -2.0748 2.00000
151 -2.0580 2.00000
152 -2.0441 2.00000
153 -2.0323 2.00000
154 -2.0064 2.00000
155 -1.8024 2.00000
156 -1.7510 2.00000
157 -1.7097 2.00000
158 -1.6512 2.00001
159 -1.6161 2.00003
160 -1.3339 2.02330
161 -1.3217 2.02767
162 -1.0057 1.38754
163 -0.9843 1.21612
164 -0.8950 0.49135
165 0.2776 -0.00000
166 0.3379 -0.00000
167 0.8820 -0.00000
168 0.8966 -0.00000
169 0.9117 -0.00000
170 0.9198 -0.00000
171 0.9788 -0.00000
172 1.0036 -0.00000
173 1.0198 -0.00000
174 1.0335 -0.00000
175 1.0434 -0.00000
176 1.0679 -0.00000
177 1.0919 -0.00000
178 1.1477 -0.00000
179 1.4133 -0.00000
180 1.4648 -0.00000
181 1.6000 -0.00000
182 1.6334 -0.00000
183 1.6799 -0.00000
184 1.7582 -0.00000
185 1.7845 -0.00000
186 1.8238 -0.00000
187 1.8563 -0.00000
188 1.9411 -0.00000
189 2.0189 -0.00000
190 2.0430 -0.00000
191 2.2896 -0.00000
192 2.3913 -0.00000
193 2.4249 -0.00000
194 2.4392 -0.00000
195 2.4958 -0.00000
196 2.5072 -0.00000
197 2.5494 -0.00000
198 2.6474 -0.00000
199 2.8046 -0.00000
200 2.8906 -0.00000
201 2.9875 -0.00000
202 3.0093 -0.00000
203 3.0822 -0.00000
204 3.1069 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6564 2.00000
2 -24.1419 2.00000
3 -24.0694 2.00000
4 -23.4145 2.00000
5 -22.7821 2.00000
6 -22.1864 2.00000
7 -21.6193 2.00000
8 -21.6156 2.00000
9 -21.6134 2.00000
10 -21.6116 2.00000
11 -21.5106 2.00000
12 -21.4913 2.00000
13 -20.9259 2.00000
14 -20.9244 2.00000
15 -20.9145 2.00000
16 -20.9119 2.00000
17 -20.6868 2.00000
18 -20.6674 2.00000
19 -20.6420 2.00000
20 -20.6012 2.00000
21 -20.4986 2.00000
22 -19.9277 2.00000
23 -14.8260 2.00000
24 -11.6817 2.00000
25 -11.6771 2.00000
26 -11.6466 2.00000
27 -11.6289 2.00000
28 -11.1004 2.00000
29 -11.0990 2.00000
30 -11.0587 2.00000
31 -11.0367 2.00000
32 -10.5666 2.00000
33 -10.5415 2.00000
34 -10.4750 2.00000
35 -10.4391 2.00000
36 -10.0428 2.00000
37 -9.9999 2.00000
38 -9.9356 2.00000
39 -9.9255 2.00000
40 -9.9230 2.00000
41 -9.9036 2.00000
42 -9.8915 2.00000
43 -9.8661 2.00000
44 -9.5484 2.00000
45 -9.5274 2.00000
46 -9.5004 2.00000
47 -9.4851 2.00000
48 -9.4448 2.00000
49 -9.3993 2.00000
50 -9.2869 2.00000
51 -9.1212 2.00000
52 -8.4270 2.00000
53 -8.3169 2.00000
54 -8.2956 2.00000
55 -8.2935 2.00000
56 -8.2821 2.00000
57 -8.2526 2.00000
58 -8.1797 2.00000
59 -7.9768 2.00000
60 -7.4021 2.00000
61 -7.2141 2.00000
62 -7.1116 2.00000
63 -7.0767 2.00000
64 -7.0119 2.00000
65 -6.9360 2.00000
66 -6.9197 2.00000
67 -6.8914 2.00000
68 -6.8293 2.00000
69 -6.7942 2.00000
70 -6.6286 2.00000
71 -6.5809 2.00000
72 -6.5330 2.00000
73 -6.4964 2.00000
74 -6.4121 2.00000
75 -6.2743 2.00000
76 -6.1329 2.00000
77 -6.0956 2.00000
78 -6.0590 2.00000
79 -5.9662 2.00000
80 -5.8771 2.00000
81 -5.8096 2.00000
82 -5.6311 2.00000
83 -5.6293 2.00000
84 -5.5986 2.00000
85 -5.5896 2.00000
86 -5.4654 2.00000
87 -5.3981 2.00000
88 -5.3582 2.00000
89 -5.3028 2.00000
90 -5.2680 2.00000
91 -5.2514 2.00000
92 -5.2072 2.00000
93 -5.1986 2.00000
94 -5.1757 2.00000
95 -5.1561 2.00000
96 -5.1434 2.00000
97 -5.1094 2.00000
98 -4.9998 2.00000
99 -4.9455 2.00000
100 -4.9183 2.00000
101 -4.8779 2.00000
102 -4.8451 2.00000
103 -4.6537 2.00000
104 -4.5683 2.00000
105 -4.5208 2.00000
106 -4.4649 2.00000
107 -4.4168 2.00000
108 -4.4092 2.00000
109 -4.4040 2.00000
110 -4.3973 2.00000
111 -4.3491 2.00000
112 -4.3179 2.00000
113 -4.2640 2.00000
114 -4.2449 2.00000
115 -4.1864 2.00000
116 -4.1408 2.00000
117 -4.1291 2.00000
118 -4.1173 2.00000
119 -4.1040 2.00000
120 -4.0760 2.00000
121 -4.0457 2.00000
122 -4.0365 2.00000
123 -4.0264 2.00000
124 -3.9565 2.00000
125 -3.9142 2.00000
126 -3.8582 2.00000
127 -3.8462 2.00000
128 -3.8264 2.00000
129 -3.7836 2.00000
130 -3.7377 2.00000
131 -3.6572 2.00000
132 -3.6331 2.00000
133 -3.5734 2.00000
134 -3.4728 2.00000
135 -3.3575 2.00000
136 -3.3070 2.00000
137 -3.2574 2.00000
138 -3.2032 2.00000
139 -3.1263 2.00000
140 -3.0114 2.00000
141 -3.0052 2.00000
142 -2.9578 2.00000
143 -2.9418 2.00000
144 -2.8523 2.00000
145 -2.5605 2.00000
146 -2.5311 2.00000
147 -2.5067 2.00000
148 -2.4991 2.00000
149 -2.4560 2.00000
150 -2.4323 2.00000
151 -2.3679 2.00000
152 -2.3337 2.00000
153 -2.0493 2.00000
154 -2.0162 2.00000
155 -2.0071 2.00000
156 -1.9933 2.00000
157 -1.9083 2.00000
158 -1.8798 2.00000
159 -1.8663 2.00000
160 -1.7870 2.00000
161 -1.7466 2.00000
162 -1.7038 2.00000
163 -1.6355 2.00002
164 -0.9878 1.24500
165 1.0514 -0.00000
166 1.0627 -0.00000
167 1.0800 -0.00000
168 1.0835 -0.00000
169 1.1763 -0.00000
170 1.1905 -0.00000
171 1.2012 -0.00000
172 1.2112 -0.00000
173 1.2433 -0.00000
174 1.2917 -0.00000
175 1.3201 -0.00000
176 1.3285 -0.00000
177 1.6494 -0.00000
178 1.6793 -0.00000
179 1.7127 -0.00000
180 1.7247 -0.00000
181 2.0596 -0.00000
182 2.0633 -0.00000
183 2.1070 -0.00000
184 2.1119 -0.00000
185 2.5671 -0.00000
186 2.5965 -0.00000
187 2.6177 -0.00000
188 2.6458 -0.00000
189 2.6887 -0.00000
190 2.7191 -0.00000
191 2.8249 -0.00000
192 2.9095 -0.00000
193 3.0612 -0.00000
194 3.0707 -0.00000
195 3.0944 -0.00000
196 3.0957 -0.00000
197 3.2214 -0.00000
198 3.2464 -0.00000
199 3.2725 -0.00000
200 3.3326 -0.00000
201 3.6509 -0.00000
202 3.6948 -0.00000
203 3.7221 -0.00000
204 3.7424 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.204 26.797 0.002 0.001 0.000 0.003 0.002 0.000
26.797 37.398 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013
0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000
0.002 0.003 -0.001 8.013 -0.000 -0.001 14.953 -0.000
0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.953
total augmentation occupancy for first ion, spin component: 1
5.536 -2.066 -0.005 0.020 -0.007 0.005 -0.005 0.003
-2.066 0.885 -0.015 -0.027 0.004 0.001 0.006 -0.002
-0.005 -0.015 2.988 0.005 0.005 -0.668 0.003 -0.001
0.020 -0.027 0.005 2.898 0.006 0.004 -0.649 -0.002
-0.007 0.004 0.005 0.006 2.863 -0.001 -0.002 -0.635
0.005 0.001 -0.668 0.004 -0.001 0.158 -0.002 0.000
-0.005 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000
0.003 -0.002 -0.001 -0.002 -0.635 0.000 0.000 0.150
------------------------ 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 30264.63220-36051.93008 29883.74703 52.33819 55.77653 0.67118
Hartree 34675.46767-29679.25782 33789.08897 9.76933 67.16725 16.24099
E(xc) -1328.26028 -1329.81426 -1327.56573 0.27996 -0.15560 -0.24297
Local -69198.89753 61465.92327-67894.48997 -60.63782 -130.48937 -25.22646
n-local 888.91799 907.54075 908.23397 -1.18972 0.10561 3.99285
augment -22.22949 -20.79573 -24.14470 -0.20738 0.36668 0.90968
Kinetic 4568.54416 4546.17924 4502.10536 -1.32160 7.17817 2.86811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2686227 -17.5979638 -18.4684339 -0.9690409 -0.0507291 -0.7866172
in kB -5.5369257 -13.4053756 -14.0684624 -0.7381739 -0.0386432 -0.5992113
external PRESSURE = -11.0035879 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.377E+00 0.146E+03 0.311E+01 0.348E+00 -.147E+03 -.356E+01 0.327E-01 0.592E+00 0.450E+00 -.732E-06 -.131E-03 -.251E-04
-.665E-01 0.892E+02 -.253E+01 0.277E-01 -.895E+02 0.222E+01 0.328E-01 0.207E+00 0.325E+00 -.782E-05 0.140E-03 -.808E-05
-.260E+00 0.147E+03 -.182E+01 0.236E+00 -.148E+03 0.237E+01 0.293E-01 0.444E+00 -.534E+00 -.250E-06 -.126E-03 0.125E-04
0.287E+00 0.939E+02 -.537E+00 -.309E+00 -.934E+02 0.488E+00 0.372E-01 -.404E+00 0.575E-01 0.760E-06 0.945E-04 0.399E-04
0.105E+02 -.306E+02 0.680E+02 -.913E+01 0.317E+02 -.685E+02 -.135E+01 -.126E+01 0.251E+00 -.586E-04 0.924E-03 0.492E-03
0.140E+02 -.344E+02 -.305E+02 -.140E+02 0.333E+02 0.320E+02 -.976E-01 0.102E+01 -.168E+01 0.402E-05 0.556E-03 0.111E-03
0.148E+00 0.334E+02 0.200E+01 -.848E-01 -.327E+02 -.279E+01 -.806E-01 -.749E+00 0.780E+00 -.167E-04 0.123E-03 0.696E-04
-.290E+01 0.214E+03 0.515E+02 0.290E+01 -.213E+03 -.529E+02 0.146E-02 -.105E+01 0.145E+01 -.275E-05 -.204E-03 -.133E-03
0.216E+01 0.347E+02 0.113E+01 -.212E+01 -.338E+02 -.167E+00 -.460E-01 -.938E+00 -.950E+00 0.292E-05 0.187E-03 0.692E-04
-.280E+01 0.216E+03 -.503E+02 0.282E+01 -.215E+03 0.518E+02 -.147E-01 -.129E+01 -.142E+01 0.301E-05 -.321E-03 -.158E-03
0.348E+01 -.389E+03 0.196E+02 0.290E+00 0.390E+03 -.181E+02 -.334E+01 -.123E+01 -.179E+01 0.528E-03 0.136E-02 0.160E-02
-.428E+00 0.147E+03 0.225E+01 0.403E+00 -.147E+03 -.262E+01 0.306E-01 0.150E+00 0.357E+00 -.121E-05 -.439E-05 -.371E-04
-.624E+00 0.921E+02 0.172E+01 0.554E+00 -.916E+02 -.162E+01 0.896E-01 -.510E+00 -.104E+00 -.390E-05 0.396E-04 -.348E-04
-.309E+00 0.143E+03 -.447E+01 0.300E+00 -.144E+03 0.462E+01 0.159E-01 0.498E+00 -.134E+00 0.171E-05 -.360E-05 0.584E-04
0.140E+00 0.842E+02 0.262E+01 -.141E+00 -.847E+02 -.207E+01 0.310E-02 0.458E+00 -.580E+00 0.316E-05 0.815E-04 -.184E-04
-.208E+01 -.322E+02 0.383E+02 0.210E+01 0.314E+02 -.391E+02 -.211E-01 0.799E+00 0.859E+00 -.498E-04 0.301E-03 -.499E-04
0.735E+01 -.288E+01 -.345E+02 -.714E+01 0.566E+01 0.354E+02 -.210E+00 -.338E+01 -.713E+00 0.531E-04 0.784E-03 -.531E-03
0.103E+01 0.339E+02 0.203E+00 -.874E+00 -.330E+02 -.725E+00 -.157E+00 -.899E+00 0.490E+00 -.308E-04 0.390E-03 0.250E-04
-.287E+01 0.217E+03 0.510E+02 0.289E+01 -.216E+03 -.524E+02 -.221E-01 -.134E+01 0.147E+01 -.514E-05 -.358E-03 0.187E-03
0.134E+01 0.281E+02 -.622E+01 -.144E+01 -.274E+02 0.632E+01 0.108E+00 -.591E+00 -.870E-01 0.790E-05 0.305E-03 -.163E-03
-.297E+01 0.215E+03 -.524E+02 0.298E+01 -.214E+03 0.540E+02 -.144E-02 -.104E+01 -.162E+01 0.323E-05 -.184E-03 0.146E-03
-.695E-01 0.146E+03 0.319E+01 0.577E-01 -.147E+03 -.366E+01 0.123E-01 0.531E+00 0.450E+00 -.357E-06 -.130E-03 -.277E-04
0.137E+00 0.902E+02 -.262E+01 -.961E-01 -.904E+02 0.235E+01 -.302E-01 0.970E-01 0.296E+00 0.680E-05 0.144E-03 -.418E-05
-.286E+00 0.146E+03 -.190E+01 0.248E+00 -.147E+03 0.241E+01 0.404E-01 0.504E+00 -.503E+00 0.354E-06 -.126E-03 0.125E-04
-.208E+00 0.936E+02 0.188E-01 0.241E+00 -.931E+02 0.121E-01 -.441E-01 -.493E+00 -.231E-01 -.826E-06 0.103E-03 0.460E-04
-.751E+01 0.106E+02 0.637E+02 0.741E+01 -.867E+01 -.639E+02 0.796E-01 -.161E+01 0.530E+00 0.752E-04 0.730E-03 0.287E-03
-.116E+02 -.386E+02 -.350E+02 0.110E+02 0.378E+02 0.364E+02 0.622E+00 0.837E+00 -.140E+01 -.279E-05 0.652E-03 0.157E-03
-.117E+00 0.362E+02 0.160E+01 0.482E-01 -.353E+02 -.262E+01 0.768E-01 -.987E+00 0.100E+01 0.165E-04 0.119E-03 0.659E-04
-.273E+01 0.214E+03 0.512E+02 0.272E+01 -.213E+03 -.526E+02 0.124E-01 -.107E+01 0.151E+01 0.290E-05 -.184E-03 -.152E-03
-.137E+01 0.315E+02 -.152E+01 0.151E+01 -.310E+02 0.222E+01 -.103E+00 -.503E+00 -.697E+00 -.311E-05 0.210E-03 0.693E-04
-.270E+01 0.215E+03 -.506E+02 0.271E+01 -.214E+03 0.520E+02 -.742E-02 -.124E+01 -.141E+01 -.593E-06 -.337E-03 -.166E-03
-.138E+00 0.147E+03 0.263E+01 0.105E+00 -.147E+03 -.294E+01 0.351E-01 0.191E+00 0.287E+00 0.411E-06 -.416E-05 -.381E-04
0.581E+00 0.919E+02 0.170E+01 -.512E+00 -.915E+02 -.162E+01 -.690E-01 -.427E+00 -.799E-01 0.182E-05 0.462E-04 -.308E-04
-.131E+00 0.145E+03 -.374E+01 0.102E+00 -.145E+03 0.401E+01 0.229E-01 0.390E+00 -.260E+00 -.130E-05 -.180E-05 0.556E-04
-.531E-01 0.867E+02 0.240E+01 0.757E-01 -.870E+02 -.189E+01 -.269E-01 0.417E+00 -.542E+00 -.140E-05 0.959E-04 -.182E-04
0.843E+01 -.251E+02 0.379E+02 -.871E+01 0.242E+02 -.386E+02 0.306E+00 0.824E+00 0.700E+00 0.426E-04 0.352E-03 -.876E-04
-.842E+01 0.535E+01 -.493E+02 0.831E+01 -.458E+01 0.509E+02 0.882E-01 -.885E+00 -.150E+01 -.564E-04 0.410E-03 -.334E-03
-.490E-01 0.380E+02 -.217E+01 0.309E-01 -.370E+02 0.147E+01 0.190E-01 -.107E+01 0.736E+00 0.264E-04 0.374E-03 0.309E-04
-.290E+01 0.217E+03 0.509E+02 0.290E+01 -.216E+03 -.524E+02 -.480E-02 -.133E+01 0.148E+01 0.238E-05 -.347E-03 0.174E-03
-.176E+01 0.327E+02 -.344E+01 0.174E+01 -.321E+02 0.359E+01 0.190E-01 -.582E+00 -.136E+00 -.600E-05 0.323E-03 -.157E-03
-.285E+01 0.215E+03 -.522E+02 0.285E+01 -.214E+03 0.538E+02 0.431E-02 -.110E+01 -.153E+01 -.230E-05 -.173E-03 0.166E-03
0.155E+02 -.377E+03 -.345E+02 -.181E+02 0.379E+03 0.316E+02 0.263E+01 -.220E+01 0.285E+01 -.109E-02 0.170E-02 -.164E-02
0.860E+01 -.162E+03 -.465E+01 -.121E+02 0.162E+03 0.260E+02 0.350E+01 -.288E+00 -.214E+02 0.426E-03 0.247E-02 0.813E-03
0.434E+01 -.440E+03 0.189E+01 0.177E+02 0.461E+03 0.423E+01 -.220E+02 -.209E+02 -.613E+01 0.108E-04 0.805E-03 0.241E-03
0.259E+02 0.630E+03 0.499E+02 -.495E+02 -.651E+03 -.563E+02 0.237E+02 0.211E+02 0.647E+01 0.335E-06 -.189E-03 -.227E-03
0.262E+02 0.631E+03 -.498E+02 -.501E+02 -.652E+03 0.563E+02 0.239E+02 0.210E+02 -.653E+01 -.160E-04 -.964E-03 -.307E-03
-.516E+01 -.428E+03 0.932E+01 0.272E+02 0.450E+03 -.155E+02 -.220E+02 -.217E+02 0.616E+01 -.103E-04 0.107E-02 0.163E-03
0.172E+02 -.403E+03 -.135E+03 -.166E+02 0.421E+03 0.156E+03 -.580E+00 -.170E+02 -.210E+02 0.420E-03 0.203E-02 -.926E-03
0.264E+02 0.630E+03 0.508E+02 -.503E+02 -.651E+03 -.572E+02 0.239E+02 0.209E+02 0.638E+01 -.191E-04 -.989E-03 0.307E-03
0.259E+02 0.623E+03 -.502E+02 -.498E+02 -.643E+03 0.559E+02 0.238E+02 0.201E+02 -.568E+01 -.610E-05 -.139E-03 0.212E-03
0.320E+02 -.287E+03 0.199E+02 -.512E+02 0.284E+03 0.684E+01 0.194E+02 0.375E+01 -.266E+02 -.310E-03 0.155E-02 0.467E-03
-.500E+02 -.441E+03 -.409E+01 0.723E+02 0.463E+03 0.949E+01 -.223E+02 -.214E+02 -.545E+01 -.949E-04 0.921E-03 0.373E-03
0.259E+02 0.630E+03 0.499E+02 -.496E+02 -.651E+03 -.563E+02 0.236E+02 0.212E+02 0.638E+01 -.302E-04 -.165E-03 -.232E-03
0.262E+02 0.629E+03 -.496E+02 -.500E+02 -.650E+03 0.561E+02 0.238E+02 0.209E+02 -.644E+01 -.355E-04 -.995E-03 -.312E-03
-.410E+02 -.451E+03 0.926E+01 0.624E+02 0.473E+03 -.159E+02 -.213E+02 -.218E+02 0.662E+01 -.132E-03 0.869E-03 0.234E-03
-.146E+02 -.219E+03 -.218E+02 0.149E+02 0.218E+03 0.410E+01 -.381E+00 0.894E+00 0.177E+02 -.550E-03 0.267E-02 -.126E-02
0.262E+02 0.630E+03 0.510E+02 -.501E+02 -.651E+03 -.574E+02 0.239E+02 0.208E+02 0.637E+01 -.564E-04 -.970E-03 0.308E-03
0.262E+02 0.626E+03 -.506E+02 -.500E+02 -.646E+03 0.565E+02 0.238E+02 0.205E+02 -.590E+01 -.229E-04 -.164E-03 0.213E-03
0.403E+02 -.881E+02 0.310E+02 -.454E+02 0.892E+02 -.354E+02 0.512E+01 -.109E+01 0.441E+01 0.679E-04 0.971E-04 0.103E-03
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.805E+00 -.469E+01 -.728E-06 -.215E-05 -.143E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.876E+00 0.471E+01 0.301E-04 -.155E-03 -.419E-04
0.404E+02 -.860E+02 -.277E+02 -.454E+02 0.871E+02 0.321E+02 0.500E+01 -.109E+01 -.432E+01 -.133E-03 0.143E-03 0.157E-03
0.886E+01 -.982E+02 0.168E+02 -.869E+01 0.102E+03 -.224E+02 -.649E-01 -.393E+01 0.572E+01 0.133E-03 0.330E-03 -.119E-03
-.417E+02 0.111E+03 -.309E+02 0.470E+02 -.112E+03 0.356E+02 -.531E+01 0.899E+00 -.470E+01 -.245E-04 -.149E-03 -.330E-05
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.927E+00 0.463E+01 0.233E-05 -.536E-05 0.131E-04
-.220E+02 -.127E+03 0.262E+02 0.261E+02 0.133E+03 -.267E+02 -.432E+01 -.636E+01 0.494E+00 -.130E-03 0.532E-04 0.129E-03
0.386E+02 -.844E+02 0.305E+02 -.439E+02 0.854E+02 -.349E+02 0.526E+01 -.995E+00 0.436E+01 0.751E-04 0.122E-03 0.120E-03
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.856E+00 -.469E+01 0.164E-04 -.117E-04 -.951E-06
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.531E+01 0.884E+00 0.470E+01 0.185E-04 -.155E-03 -.377E-04
0.328E+02 -.862E+02 -.315E+02 -.377E+02 0.872E+02 0.359E+02 0.488E+01 -.105E+01 -.437E+01 -.160E-03 0.121E-03 0.166E-03
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.112E+03 0.358E+02 -.531E+01 0.868E+00 -.471E+01 -.535E-05 -.155E-03 0.111E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.351E+02 -.528E+01 0.872E+00 0.466E+01 0.179E-04 -.709E-05 -.700E-05
0.376E+01 -.505E+02 -.108E+01 -.382E+01 0.422E+02 0.680E+00 0.208E-01 0.757E+01 0.338E+00 0.115E-04 -.454E-03 -.295E-04
0.285E+02 -.594E+03 -.571E+02 -.338E+02 0.608E+03 0.570E+02 0.510E+01 -.144E+02 -.401E-01 0.655E-04 0.133E-03 0.157E-03
-.211E+03 -.822E+03 -.476E+02 0.256E+03 0.836E+03 0.385E+02 -.442E+02 -.148E+02 0.913E+01 -.138E-02 0.132E-02 -.158E-02
0.124E+03 -.863E+03 0.333E+03 -.141E+03 0.880E+03 -.369E+03 0.165E+02 -.173E+02 0.373E+02 0.703E-03 0.687E-03 0.213E-02
0.396E+02 -.804E+03 -.321E+03 -.489E+02 0.818E+03 0.365E+03 0.919E+01 -.137E+02 -.442E+02 -.802E-03 0.102E-02 -.281E-02
0.190E+03 -.752E+03 -.317E+02 -.214E+03 0.762E+03 0.393E+02 0.235E+02 -.984E+01 -.758E+01 0.163E-02 0.201E-02 0.105E-02
0.113E+02 -.823E+03 -.226E+02 -.114E+02 0.872E+03 0.246E+02 0.106E+00 -.481E+02 -.198E+01 -.135E-04 -.199E-02 -.657E-04
-.236E+03 -.701E+03 0.228E+03 0.267E+03 0.704E+03 -.243E+03 -.315E+02 -.319E+01 0.150E+02 -.885E-03 0.170E-02 0.323E-02
-----------------------------------------------------------------------------------------------
-.756E+02 0.735E+02 0.365E+02 -.568E-13 -.125E-11 0.114E-12 0.756E+02 -.735E+02 -.364E+02 -.175E-02 0.204E-01 0.268E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51077 7.79804 0.67907 0.002945 -0.002888 -0.007177
6.51554 9.75616 4.81572 -0.006490 -0.001544 0.009568
0.76279 7.79081 2.08731 0.004710 -0.001337 0.013643
0.76437 9.71407 3.44530 0.015406 0.007089 0.007617
6.59111 13.74574 4.76524 0.041142 -0.224739 -0.160268
0.80406 13.62606 3.31099 -0.103862 -0.044376 -0.101612
6.50543 11.62069 0.71703 -0.018081 0.013997 -0.017687
6.48207 5.82336 4.79264 0.001968 0.004388 0.007318
0.76465 11.61764 2.09113 -0.002895 0.016246 0.011810
0.73277 5.80389 3.39914 0.005213 0.003798 -0.001224
2.68844 16.70771 5.61399 0.437568 -0.238933 -0.325755
6.51402 7.80434 6.12562 0.004754 0.001010 -0.014947
6.51131 9.73727 10.17347 0.018927 0.012771 -0.012305
0.76578 7.83938 7.52692 0.006576 0.014535 0.011753
0.77181 9.83314 8.80927 0.001723 0.003981 -0.030645
6.53027 13.61570 10.30735 0.000173 0.026036 0.027402
0.79085 13.77335 8.89117 -0.007004 -0.599949 0.173779
6.52254 11.75582 6.07722 0.003473 0.051509 -0.033488
6.48272 5.80624 10.21499 0.002834 0.000440 0.005494
0.77612 11.82513 7.48434 0.010732 0.030307 0.010973
0.73691 5.83596 8.83243 0.010199 0.010714 -0.013159
2.67837 7.79934 0.67998 0.000027 -0.011368 -0.014179
2.68138 9.76631 4.81326 0.010429 -0.042162 0.018704
4.59463 7.80149 2.08597 0.002055 0.011787 0.015117
4.60113 9.72313 3.45056 -0.011770 0.010532 0.007086
2.71214 13.69953 4.69825 -0.021398 0.277272 0.278932
4.66159 13.70881 3.36385 0.077393 -0.007160 0.019447
2.70680 11.61897 0.74381 0.007873 0.006899 -0.017729
2.64799 5.81842 4.79063 0.001378 0.017500 0.014750
4.61806 11.66212 2.14625 0.038229 0.042499 -0.003251
4.56594 5.81592 3.40157 -0.003543 -0.001704 -0.001463
2.67540 7.80489 6.11870 0.001461 0.010163 -0.025791
2.68795 9.74428 10.18370 -0.000394 -0.011485 -0.000359
4.59280 7.81795 7.51649 -0.006044 0.005724 0.000914
4.59745 9.79474 8.80524 -0.004878 0.029474 -0.028378
2.70923 13.60257 10.33149 0.017284 -0.027195 0.023114
4.60407 13.72245 8.87263 -0.019636 -0.115725 0.052968
2.69285 11.77075 6.07056 0.000451 -0.148517 0.026753
2.65335 5.80586 10.21640 -0.002106 0.004092 0.007296
4.60586 11.77783 7.48777 -0.003748 0.023926 0.012187
4.56715 5.82376 8.82819 0.001901 0.005432 -0.002493
4.49865 16.78535 8.08599 0.025718 0.272467 -0.050020
2.59792 14.98654 5.68299 -0.013121 0.196463 -0.106907
0.86477 14.92860 2.25839 0.016268 0.026887 -0.009561
2.56650 4.51324 5.85658 -0.005359 0.008476 -0.005312
0.64846 4.49390 2.33988 -0.006151 -0.003952 0.004255
2.79069 14.92388 0.50837 -0.000779 0.013508 -0.001185
0.84118 15.30330 8.45701 -0.000599 0.665499 -0.405008
2.56617 4.50190 0.44517 -0.005117 -0.004452 -0.003820
0.65109 4.55682 7.73650 -0.005502 -0.001780 0.006232
6.70789 14.96004 5.84171 0.178213 0.373393 0.151025
4.72543 14.97647 2.27753 0.040406 0.005944 -0.046418
6.39601 4.52074 5.86058 -0.004879 -0.010894 -0.003926
4.48309 4.50864 2.33899 -0.004778 -0.010650 0.004958
6.59940 14.94267 0.48191 0.011310 0.002832 -0.021095
4.55652 15.12997 8.06970 -0.081681 -0.123477 -0.031264
6.39785 4.50194 0.44332 -0.005486 -0.005772 -0.004107
4.48163 4.53739 7.74115 -0.004811 -0.004864 0.007313
0.09541 15.05152 1.61508 -0.001179 -0.018221 0.012385
7.15555 4.43917 6.51329 0.006606 -0.001634 0.004501
1.40678 4.40321 1.68845 0.007247 0.001264 -0.002977
2.02106 15.04784 1.15610 -0.023276 0.007800 0.022101
0.85490 15.84611 7.60822 0.107834 -0.071027 0.134507
7.15638 4.40787 1.09422 0.006647 0.000180 0.002957
1.41383 4.45746 7.08961 0.006455 0.005978 -0.001171
7.27798 15.76785 5.74878 -0.187772 -0.205930 0.017953
3.94416 15.08368 1.64835 -0.015315 0.023646 -0.025835
3.32547 4.42485 6.50860 0.005299 0.007894 0.000484
5.24150 4.41658 1.68778 0.007107 -0.002052 -0.005648
5.84052 15.06278 1.14526 -0.016816 -0.002502 0.020545
3.32444 4.41202 1.09688 0.008495 -0.000682 0.004680
5.24242 4.44600 7.09090 0.009711 0.000019 -0.003176
3.34775 19.08385 7.09824 -0.037906 -0.763350 -0.065749
3.38990 17.46372 7.01323 -0.125703 -0.290924 -0.151308
5.99782 17.23979 7.78996 0.068313 0.085977 -0.012828
2.04101 17.30423 4.24024 -0.018438 -0.057168 0.413416
4.19559 17.19573 9.60337 -0.043859 -0.033471 -0.045089
1.08666 16.75418 6.34276 -0.141828 -0.027734 0.031427
3.34779 20.04088 7.14046 -0.005905 1.000564 0.072554
4.24142 16.71623 4.89355 -0.264341 -0.221294 0.146394
-----------------------------------------------------------------------------------
total drift: 0.038330 -0.015956 0.062793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9469171974 eV
energy without entropy= -445.8687786896 energy(sigma->0) = -445.92087103
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.920 0.176 1.801
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.593 0.875 0.440 1.909
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.774
17 0.709 0.914 0.194 1.817
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.909 0.054 1.689
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.725 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.707 0.928 0.182 1.816
27 0.714 0.908 0.154 1.775
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.768
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.149 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.719 0.905 0.154 1.778
37 0.707 0.904 0.177 1.788
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.915 0.055 1.695
41 0.706 0.915 0.149 1.770
42 0.630 0.954 0.484 2.068
43 1.244 2.943 0.006 4.193
44 1.247 2.939 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.195
48 1.241 2.960 0.008 4.209
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.948 0.009 4.200
52 1.247 2.940 0.009 4.197
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.937 0.009 4.193
56 1.238 2.970 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.131 0.006 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.139 0.006 0.000 0.145
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.008 0.001 0.146
74 1.009 2.072 0.006 3.087
75 1.474 3.750 0.006 5.230
76 1.474 3.746 0.005 5.225
77 1.474 3.748 0.006 5.228
78 1.471 3.744 0.003 5.218
79 1.471 3.753 0.007 5.231
80 1.476 3.724 0.004 5.204
--------------------------------------------------
tot 61.81 110.34 5.04 177.19
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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): 784.436
User time (sec): 782.720
System time (sec): 1.716
Elapsed time (sec): 784.480
Maximum memory used (kb): 1603676.
Average memory used (kb): N/A
Minor page faults: 177541
Major page faults: 0
Voluntary context switches: 8255