iterations/neb0_image07_iter50_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 19:24:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 5 2.36 26 2.36 9 2.36
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.341 0.661 0.517- 76 1.61 43 1.66 78 1.67 74 1.76 80 1.87
12 0.849 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 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.102 0.543 0.825- 48 1.65 36 2.35 16 2.35 20 2.40
18 0.851 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.541 0.433- 43 1.64 27 2.35 6 2.36 38 2.39
27 0.608 0.539 0.309- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.460 0.195- 25 2.34 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.562- 40 2.38 23 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.660 0.745- 77 1.59 75 1.59 56 1.63 74 1.73
43 0.367 0.596 0.516- 26 1.64 11 1.66
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.136 0.603 0.773- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.065 0.622 0.714- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.622 0.521- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.753 0.657- 79 0.97
74 0.448 0.688 0.646- 42 1.73 11 1.76
75 0.792 0.679 0.718- 42 1.59
76 0.296 0.679 0.379- 11 1.61
77 0.548 0.680 0.879- 42 1.59
78 0.138 0.667 0.570- 11 1.67
79 0.433 0.791 0.662- 73 0.97
80 0.564 0.689 0.491- 11 1.87
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)
0.849092440 0.307556430 0.062983550
0.849765070 0.385201610 0.444599110
0.099089240 0.307356940 0.192720380
0.099253150 0.383483290 0.317707450
0.857286980 0.541330990 0.437174710
0.104379890 0.538162820 0.307869290
0.849959160 0.458789010 0.065865390
0.845380310 0.229671610 0.442108440
0.100254780 0.458845830 0.193509510
0.095231870 0.228925010 0.313909120
0.341255310 0.660936380 0.517482300
0.849443740 0.307940380 0.564953160
0.849678900 0.384143120 0.939090990
0.099411540 0.308954180 0.694074640
0.100174090 0.387470050 0.812617320
0.850151050 0.537374900 0.949201860
0.101948550 0.542546240 0.825217360
0.851022970 0.464005790 0.562105870
0.845393660 0.228930980 0.942572190
0.100206610 0.466542340 0.692327950
0.095586150 0.229982880 0.815006420
0.349053000 0.307583490 0.062964830
0.349243130 0.385947650 0.444515320
0.599038080 0.307664170 0.192657550
0.599793230 0.383741070 0.318187120
0.356533510 0.541422590 0.432657880
0.607637410 0.539225090 0.309090780
0.351780040 0.458547780 0.067802940
0.345291140 0.229573100 0.441900580
0.602123600 0.459586370 0.195297410
0.595390680 0.229243300 0.313997810
0.348923360 0.308157370 0.564500300
0.350134960 0.384302420 0.939731190
0.598992970 0.308301380 0.693535830
0.599596900 0.386303330 0.812465550
0.349788630 0.536588130 0.951846520
0.598240830 0.539566770 0.824383020
0.350159900 0.465207780 0.562155800
0.345570360 0.228912460 0.942695910
0.600385730 0.464584790 0.691547570
0.595396930 0.229611140 0.814768040
0.598070150 0.659671880 0.744899590
0.366579550 0.595695260 0.515605380
0.111690480 0.589632090 0.210296150
0.334532610 0.178145540 0.540687560
0.084193480 0.177189750 0.216022260
0.364398210 0.588839360 0.046745550
0.136045690 0.602671310 0.772948370
0.334327720 0.177346840 0.041007630
0.084504950 0.179293590 0.714209650
0.862548110 0.592178840 0.533671180
0.614792740 0.590942230 0.212232070
0.834262250 0.178301170 0.541002970
0.584529050 0.177582620 0.215913640
0.861275560 0.589764660 0.044226060
0.597729030 0.595280130 0.745215320
0.834441750 0.177364090 0.040867140
0.584419760 0.178728180 0.714544880
0.011873050 0.593427400 0.150049060
0.933424640 0.175131370 0.601278510
0.183132310 0.173730140 0.155795720
0.263640340 0.593882780 0.105658900
0.064808590 0.622071030 0.713747890
0.933365770 0.173856350 0.101094010
0.183965480 0.175659570 0.654311050
0.942400820 0.621930940 0.521298260
0.513800910 0.594258660 0.152549210
0.433623850 0.174731050 0.600916110
0.683472260 0.174085920 0.155702530
0.762015860 0.594263990 0.104814300
0.433286470 0.173937800 0.101231900
0.683709030 0.175344820 0.654416250
0.435614430 0.752754510 0.657079580
0.448440380 0.687962270 0.645903950
0.792376470 0.679007090 0.717670240
0.295728300 0.679423810 0.379162530
0.547678500 0.680272660 0.879060020
0.137683000 0.667378670 0.569575410
0.432848020 0.791106500 0.662225290
0.563773280 0.689368500 0.490816200
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)
0.84909244 0.30755643 0.06298355
0.84976507 0.38520161 0.44459911
0.09908924 0.30735694 0.19272038
0.09925315 0.38348329 0.31770745
0.85728698 0.54133099 0.43717471
0.10437989 0.53816282 0.30786929
0.84995916 0.45878901 0.06586539
0.84538031 0.22967161 0.44210844
0.10025478 0.45884583 0.19350951
0.09523187 0.22892501 0.31390912
0.34125531 0.66093638 0.51748230
0.84944374 0.30794038 0.56495316
0.84967890 0.38414312 0.93909099
0.09941154 0.30895418 0.69407464
0.10017409 0.38747005 0.81261732
0.85015105 0.53737490 0.94920186
0.10194855 0.54254624 0.82521736
0.85102297 0.46400579 0.56210587
0.84539366 0.22893098 0.94257219
0.10020661 0.46654234 0.69232795
0.09558615 0.22998288 0.81500642
0.34905300 0.30758349 0.06296483
0.34924313 0.38594765 0.44451532
0.59903808 0.30766417 0.19265755
0.59979323 0.38374107 0.31818712
0.35653351 0.54142259 0.43265788
0.60763741 0.53922509 0.30909078
0.35178004 0.45854778 0.06780294
0.34529114 0.22957310 0.44190058
0.60212360 0.45958637 0.19529741
0.59539068 0.22924330 0.31399781
0.34892336 0.30815737 0.56450030
0.35013496 0.38430242 0.93973119
0.59899297 0.30830138 0.69353583
0.59959690 0.38630333 0.81246555
0.34978863 0.53658813 0.95184652
0.59824083 0.53956677 0.82438302
0.35015990 0.46520778 0.56215580
0.34557036 0.22891246 0.94269591
0.60038573 0.46458479 0.69154757
0.59539693 0.22961114 0.81476804
0.59807015 0.65967188 0.74489959
0.36657955 0.59569526 0.51560538
0.11169048 0.58963209 0.21029615
0.33453261 0.17814554 0.54068756
0.08419348 0.17718975 0.21602226
0.36439821 0.58883936 0.04674555
0.13604569 0.60267131 0.77294837
0.33432772 0.17734684 0.04100763
0.08450495 0.17929359 0.71420965
0.86254811 0.59217884 0.53367118
0.61479274 0.59094223 0.21223207
0.83426225 0.17830117 0.54100297
0.58452905 0.17758262 0.21591364
0.86127556 0.58976466 0.04422606
0.59772903 0.59528013 0.74521532
0.83444175 0.17736409 0.04086714
0.58441976 0.17872818 0.71454488
0.01187305 0.59342740 0.15004906
0.93342464 0.17513137 0.60127851
0.18313231 0.17373014 0.15579572
0.26364034 0.59388278 0.10565890
0.06480859 0.62207103 0.71374789
0.93336577 0.17385635 0.10109401
0.18396548 0.17565957 0.65431105
0.94240082 0.62193094 0.52129826
0.51380091 0.59425866 0.15254921
0.43362385 0.17473105 0.60091611
0.68347226 0.17408592 0.15570253
0.76201586 0.59426399 0.10481430
0.43328647 0.17393780 0.10123190
0.68370903 0.17534482 0.65441625
0.43561443 0.75275451 0.65707958
0.44844038 0.68796227 0.64590395
0.79237647 0.67900709 0.71767024
0.29572830 0.67942381 0.37916253
0.54767850 0.68027266 0.87906002
0.13768300 0.66737867 0.56957541
0.43284802 0.79110650 0.66222529
0.56377328 0.68936850 0.49081620
position of ions in cartesian coordinates (Angst):
6.50668028 7.78923566 0.68256911
6.51183471 9.75569302 4.81823615
0.75933076 7.78418333 2.08856087
0.76058681 9.71217450 3.44307824
6.56947586 13.70985692 4.73777600
0.79987354 13.62961921 3.33645954
6.51332204 11.61938223 0.71380036
6.47823385 5.81670913 4.79124411
0.76826240 11.62082126 2.09711287
0.72977134 5.79780059 3.40191475
2.61507357 16.73900695 5.60809023
6.50937232 7.79895965 6.12254428
6.51117438 9.72888549 10.17717322
0.76180057 7.82463535 7.52186733
0.76764407 9.81314398 8.80654518
6.51479251 13.60966419 10.28674735
0.78124193 13.74063458 8.94309509
6.52147412 11.75150344 6.09168746
6.47833616 5.79795179 10.21489989
0.76789327 11.81574461 7.50293800
0.73248623 5.82459242 8.83243648
2.67482804 7.78992098 0.68236623
2.67628503 9.77458737 4.81732810
4.59048871 7.79196430 2.08787996
4.59627550 9.71870309 3.44827655
2.73215194 13.71217680 4.68882594
4.65638624 13.65652247 3.34969715
2.69572562 11.61327279 0.73479809
2.64600053 5.81421425 4.78899148
4.61413336 11.63957632 2.11648881
4.56253832 5.80586166 3.40287591
2.67383460 7.80445518 6.11763652
2.68311921 9.73291995 10.18411124
4.59014303 7.80810241 7.51602811
4.59477100 9.78359540 8.80490041
2.68046525 13.58973830 10.31540822
4.58437930 13.66517593 8.93405313
2.68331033 11.78194528 6.09222857
2.64814023 5.79748274 10.21624068
4.60081589 11.76616731 7.49448082
4.56258621 5.81517765 8.82985309
4.58307137 16.70698197 8.07267053
2.80913575 15.08669729 5.58774956
0.85589532 14.93314024 2.27903405
2.56355684 4.51174958 5.85957167
0.64518306 4.48754305 2.34108940
2.79241992 14.91306340 0.50659368
1.04253173 15.26337413 8.37664245
2.56198675 4.49152154 0.44441035
0.64756988 4.54082532 7.74007567
6.60979242 14.99763974 5.78353333
4.71121825 14.96632111 2.30001412
6.39303505 4.51569109 5.86298985
4.47930456 4.49749295 2.33991225
6.60004074 14.93649773 0.47928931
4.58045733 15.07618363 8.07609218
6.39441057 4.49195842 0.44288782
4.47846706 4.52650563 7.74370865
0.09098437 15.02926102 1.62612068
7.15292636 4.43541210 6.51621155
1.40336120 4.39992427 1.68839872
2.02030229 15.04079406 1.14505297
0.49663471 15.75469532 7.73507146
7.15247523 4.40312069 1.09558207
1.40974587 4.44878940 7.09093897
7.22171172 15.75114737 5.64944478
3.93730775 15.05031367 1.65321545
3.32290292 4.42527352 6.51228412
5.23751628 4.40893483 1.68738880
5.83940374 15.05044866 1.13589982
3.32031755 4.40518351 1.09707642
5.23933067 4.44081798 7.09207905
3.33815694 19.06441127 7.12094225
3.43644348 17.42347004 6.99982904
6.07206013 17.19666936 7.77757899
2.26619554 17.20722330 4.10908292
4.19691511 17.22872144 9.52660199
1.05507860 16.90216567 6.17263681
3.31695766 20.03572144 7.17670765
4.32025102 17.45908450 5.31910277
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101501E+04 (-0.1160243E+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 = 23577.61803940
-Hartree energ DENC = -37754.94842118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09253513
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01551233
eigenvalues EBANDS = -531.36368417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.50133440 eV
energy without entropy = 2101.48582207 energy(sigma->0) = 2101.49616363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239259E+04 (-0.2146613E+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 = 23577.61803940
-Hartree energ DENC = -37754.94842118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09253513
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01737846
eigenvalues EBANDS = -2770.62444207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.75755736 eV
energy without entropy = -137.77493583 energy(sigma->0) = -137.76335018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3265428E+03 (-0.3216038E+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 = 23577.61803940
-Hartree energ DENC = -37754.94842118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09253513
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03092218
eigenvalues EBANDS = -3097.11893845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.30035439 eV
energy without entropy = -464.26943221 energy(sigma->0) = -464.29004700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1278125E+02 (-0.1273212E+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 = 23577.61803940
-Hartree energ DENC = -37754.94842118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09253513
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03075365
eigenvalues EBANDS = -3109.90035712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.08160453 eV
energy without entropy = -477.05085088 energy(sigma->0) = -477.07135332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4945627E+00 (-0.4943157E+00)
number of electron 325.9999873 magnetization
augmentation part 12.2297977 magnetization
Broyden mixing:
rms(total) = 0.42813E+01 rms(broyden)= 0.42779E+01
rms(prec ) = 0.44770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -37754.94842118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09253513
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03079588
eigenvalues EBANDS = -3110.39487761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.57616725 eV
energy without entropy = -477.54537137 energy(sigma->0) = -477.56590196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2887337E+02 (-0.1482100E+02)
number of electron 325.9999858 magnetization
augmentation part 9.3589654 magnetization
Broyden mixing:
rms(total) = 0.27111E+01 rms(broyden)= 0.27088E+01
rms(prec ) = 0.27672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38163.41140443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55541067
PAW double counting = 19882.16113836 -19213.26995724
entropy T*S EENTRO = 0.02883339
eigenvalues EBANDS = -2693.26673496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.70280061 eV
energy without entropy = -448.73163400 energy(sigma->0) = -448.71241174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2840316E+01 (-0.2611228E+01)
number of electron 325.9999866 magnetization
augmentation part 8.8349864 magnetization
Broyden mixing:
rms(total) = 0.12736E+01 rms(broyden)= 0.12733E+01
rms(prec ) = 0.13046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38205.16142309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28736319
PAW double counting = 26742.17770780 -26073.13205381
entropy T*S EENTRO = -0.02045515
eigenvalues EBANDS = -2652.51353743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86248489 eV
energy without entropy = -445.84202974 energy(sigma->0) = -445.85566650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4608593E+00 (-0.1154166E+01)
number of electron 325.9999895 magnetization
augmentation part 9.4718550 magnetization
Broyden mixing:
rms(total) = 0.98879E+00 rms(broyden)= 0.98470E+00
rms(prec ) = 0.11014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
1.5715 0.7694 0.7694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38209.96456376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.75014856
PAW double counting = 30640.29789401 -29970.45274292
entropy T*S EENTRO = -0.02338708
eigenvalues EBANDS = -2650.43060658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32334416 eV
energy without entropy = -446.29995708 energy(sigma->0) = -446.31554847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1081538E+00 (-0.5979089E+00)
number of electron 325.9999860 magnetization
augmentation part 9.0971721 magnetization
Broyden mixing:
rms(total) = 0.64405E+00 rms(broyden)= 0.63822E+00
rms(prec ) = 0.69776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
2.1522 0.8865 0.8865 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38238.57011261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.68792251
PAW double counting = 32502.57201054 -31833.19543977
entropy T*S EENTRO = 0.00348672
eigenvalues EBANDS = -2624.42927894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.43149795 eV
energy without entropy = -446.43498467 energy(sigma->0) = -446.43266019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.3791447E+00 (-0.1453482E+00)
number of electron 325.9999857 magnetization
augmentation part 9.0122145 magnetization
Broyden mixing:
rms(total) = 0.54443E+00 rms(broyden)= 0.54394E+00
rms(prec ) = 0.60354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0581
2.2674 0.9815 0.9815 0.5300 0.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38266.31059737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13222068
PAW double counting = 34478.32091657 -33809.11040505
entropy T*S EENTRO = 0.00332422
eigenvalues EBANDS = -2598.58772589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05235323 eV
energy without entropy = -446.05567746 energy(sigma->0) = -446.05346131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.4357960E+00 (-0.3732765E-01)
number of electron 325.9999860 magnetization
augmentation part 9.0525685 magnetization
Broyden mixing:
rms(total) = 0.42428E+00 rms(broyden)= 0.42420E+00
rms(prec ) = 0.48338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
2.3607 1.1367 1.1367 0.6713 0.6713 0.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38267.73522989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27908559
PAW double counting = 34599.48175149 -33930.03099464
entropy T*S EENTRO = 0.01906893
eigenvalues EBANDS = -2597.13015233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61655723 eV
energy without entropy = -445.63562617 energy(sigma->0) = -445.62291354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2789453E+00 (-0.1988841E+00)
number of electron 325.9999876 magnetization
augmentation part 9.2509882 magnetization
Broyden mixing:
rms(total) = 0.17692E+00 rms(broyden)= 0.17147E+00
rms(prec ) = 0.19277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
2.5286 1.1732 1.0398 1.0398 0.6444 0.6444 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38269.83368925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30823846
PAW double counting = 34519.91547352 -33850.27598561
entropy T*S EENTRO = -0.06187965
eigenvalues EBANDS = -2594.88968298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33761190 eV
energy without entropy = -445.27573225 energy(sigma->0) = -445.31698535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2211634E-01 (-0.1437740E-01)
number of electron 325.9999867 magnetization
augmentation part 9.1728966 magnetization
Broyden mixing:
rms(total) = 0.10298E+00 rms(broyden)= 0.10181E+00
rms(prec ) = 0.11658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
2.5372 1.2432 1.0097 1.0097 0.6469 0.6469 0.4470 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38273.17967380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66963851
PAW double counting = 34686.01323003 -34016.41901571
entropy T*S EENTRO = -0.01827814
eigenvalues EBANDS = -2591.92554274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35972824 eV
energy without entropy = -445.34145010 energy(sigma->0) = -445.35363552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7791690E-02 (-0.1881634E-02)
number of electron 325.9999868 magnetization
augmentation part 9.1717170 magnetization
Broyden mixing:
rms(total) = 0.71839E-01 rms(broyden)= 0.71837E-01
rms(prec ) = 0.81708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
2.5109 1.7919 0.9826 0.9826 0.6978 0.6978 0.6319 0.6319 0.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38273.57121914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68277320
PAW double counting = 34686.66567069 -34017.06601364
entropy T*S EENTRO = -0.02087656
eigenvalues EBANDS = -2591.54218471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35193655 eV
energy without entropy = -445.33105999 energy(sigma->0) = -445.34497770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1310731E-02 (-0.6066972E-03)
number of electron 325.9999870 magnetization
augmentation part 9.1897842 magnetization
Broyden mixing:
rms(total) = 0.26622E-01 rms(broyden)= 0.26125E-01
rms(prec ) = 0.29112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.6713 2.3039 1.0230 1.0230 0.9161 0.9161 0.6236 0.6236 0.6393 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38274.08980145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69893609
PAW double counting = 34606.33754696 -33936.70204929
entropy T*S EENTRO = -0.03250489
eigenvalues EBANDS = -2591.06266685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35062582 eV
energy without entropy = -445.31812092 energy(sigma->0) = -445.33979085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3566496E-02 (-0.3172939E-03)
number of electron 325.9999870 magnetization
augmentation part 9.1870352 magnetization
Broyden mixing:
rms(total) = 0.17421E-01 rms(broyden)= 0.17412E-01
rms(prec ) = 0.20542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
2.6905 2.3479 1.0739 1.0739 0.9398 0.9398 0.6264 0.6264 0.4128 0.5876
0.5876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38275.19743224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77483366
PAW double counting = 34600.01327826 -33930.37466778
entropy T*S EENTRO = -0.03134088
eigenvalues EBANDS = -2590.03877695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35419231 eV
energy without entropy = -445.32285144 energy(sigma->0) = -445.34374535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1814085E-02 (-0.1308237E-03)
number of electron 325.9999870 magnetization
augmentation part 9.1841803 magnetization
Broyden mixing:
rms(total) = 0.24082E-01 rms(broyden)= 0.24068E-01
rms(prec ) = 0.28241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.9384 2.4401 1.1083 1.1083 1.1089 1.1089 0.7754 0.7754 0.6234 0.6234
0.6895 0.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38275.69406419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80147514
PAW double counting = 34605.30917829 -33935.67730778
entropy T*S EENTRO = -0.02922927
eigenvalues EBANDS = -2589.56597220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35600640 eV
energy without entropy = -445.32677713 energy(sigma->0) = -445.34626331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.2081479E-02 (-0.1102060E-03)
number of electron 325.9999871 magnetization
augmentation part 9.2016939 magnetization
Broyden mixing:
rms(total) = 0.29490E-01 rms(broyden)= 0.29113E-01
rms(prec ) = 0.33193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.9051 2.3856 1.3909 1.3909 1.0820 1.0820 0.7931 0.7931 0.6167 0.6167
0.4104 0.5869 0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.16514157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81775271
PAW double counting = 34603.30955606 -33933.67865171
entropy T*S EENTRO = -0.04020270
eigenvalues EBANDS = -2589.10131427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35808788 eV
energy without entropy = -445.31788517 energy(sigma->0) = -445.34468698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8315910E-03 (-0.5372362E-04)
number of electron 325.9999870 magnetization
augmentation part 9.1935372 magnetization
Broyden mixing:
rms(total) = 0.69891E-02 rms(broyden)= 0.68776E-02
rms(prec ) = 0.82430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
2.9504 2.2930 2.2930 1.4525 1.0700 1.0700 0.6117 0.6117 0.7280 0.7280
0.8922 0.7365 0.7365 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.52236651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84298240
PAW double counting = 34623.29784899 -33953.68108707
entropy T*S EENTRO = -0.03534394
eigenvalues EBANDS = -2588.76086695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35891947 eV
energy without entropy = -445.32357553 energy(sigma->0) = -445.34713815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1692529E-02 (-0.4796433E-04)
number of electron 325.9999870 magnetization
augmentation part 9.1901346 magnetization
Broyden mixing:
rms(total) = 0.37033E-02 rms(broyden)= 0.36052E-02
rms(prec ) = 0.43245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
3.1210 2.5242 2.5242 1.4398 1.0794 1.0794 1.0064 1.0064 0.6119 0.6119
0.7475 0.7475 0.4105 0.6938 0.6938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.60667565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84972397
PAW double counting = 34630.43688617 -33960.82692970
entropy T*S EENTRO = -0.03395173
eigenvalues EBANDS = -2588.67957865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36061200 eV
energy without entropy = -445.32666026 energy(sigma->0) = -445.34929475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1115000E-02 (-0.2121678E-04)
number of electron 325.9999870 magnetization
augmentation part 9.1896830 magnetization
Broyden mixing:
rms(total) = 0.66251E-02 rms(broyden)= 0.66074E-02
rms(prec ) = 0.73184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
4.0621 2.7278 2.4488 1.1422 1.1422 1.1258 1.1258 1.0860 1.0860 0.6120
0.6120 0.7330 0.7330 0.7027 0.7027 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.53238808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85251430
PAW double counting = 34634.66433312 -33965.05454459
entropy T*S EENTRO = -0.03320218
eigenvalues EBANDS = -2588.75835318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36172700 eV
energy without entropy = -445.32852482 energy(sigma->0) = -445.35065961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6031558E-03 (-0.1044194E-04)
number of electron 325.9999870 magnetization
augmentation part 9.1906454 magnetization
Broyden mixing:
rms(total) = 0.30678E-02 rms(broyden)= 0.30389E-02
rms(prec ) = 0.32624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
4.8173 2.7861 2.3693 1.4913 1.4913 1.1159 1.1159 1.2206 0.6123 0.6123
0.4105 0.7537 0.7537 0.8557 0.8557 0.7225 0.7225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.61646459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85953968
PAW double counting = 34637.96897226 -33968.36197929
entropy T*S EENTRO = -0.03438977
eigenvalues EBANDS = -2588.67792205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36233015 eV
energy without entropy = -445.32794038 energy(sigma->0) = -445.35086689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3923385E-03 (-0.8633931E-05)
number of electron 325.9999870 magnetization
augmentation part 9.1905294 magnetization
Broyden mixing:
rms(total) = 0.25852E-02 rms(broyden)= 0.25842E-02
rms(prec ) = 0.27003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
5.4569 3.1131 2.3896 2.1720 1.4183 1.0177 1.0177 1.0342 1.0342 0.6121
0.6121 0.4105 0.7357 0.7357 0.8114 0.8114 0.7247 0.7247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.43825862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85596113
PAW double counting = 34636.64107603 -33967.03117199
entropy T*S EENTRO = -0.03406643
eigenvalues EBANDS = -2588.85617623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36272249 eV
energy without entropy = -445.32865606 energy(sigma->0) = -445.35136702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1511902E-03 (-0.3072646E-05)
number of electron 325.9999870 magnetization
augmentation part 9.1908654 magnetization
Broyden mixing:
rms(total) = 0.19520E-02 rms(broyden)= 0.19507E-02
rms(prec ) = 0.20553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
5.6978 2.9710 2.4713 1.8900 1.6621 1.1399 1.1399 1.0724 1.0724 0.6122
0.6122 0.4105 0.7572 0.7572 0.8638 0.7838 0.7838 0.7123 0.7123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.23967145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84904621
PAW double counting = 34632.82271450 -33963.21011868
entropy T*S EENTRO = -0.03394391
eigenvalues EBANDS = -2589.05081396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36287368 eV
energy without entropy = -445.32892978 energy(sigma->0) = -445.35155905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2891575E-04 (-0.3034216E-05)
number of electron 325.9999870 magnetization
augmentation part 9.1907452 magnetization
Broyden mixing:
rms(total) = 0.24566E-02 rms(broyden)= 0.24542E-02
rms(prec ) = 0.26892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
5.8542 2.8005 2.4494 1.9395 1.9395 1.0386 1.0386 0.8770 0.8770 1.0821
1.0821 0.6122 0.6122 0.4105 0.9231 0.9231 0.7379 0.7379 0.7173 0.7173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.19307960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84814705
PAW double counting = 34631.41792626 -33961.80534085
entropy T*S EENTRO = -0.03373609
eigenvalues EBANDS = -2589.09673298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36290260 eV
energy without entropy = -445.32916651 energy(sigma->0) = -445.35165724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2812232E-04 (-0.5724272E-06)
number of electron 325.9999870 magnetization
augmentation part 9.1908346 magnetization
Broyden mixing:
rms(total) = 0.18812E-02 rms(broyden)= 0.18811E-02
rms(prec ) = 0.20970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4511
6.8906 2.9309 2.4069 2.4069 2.1965 0.9794 0.9794 1.2016 1.2016 1.0888
1.0888 0.6122 0.6122 0.4105 0.7458 0.7458 0.8460 0.8460 0.8477 0.7178
0.7178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.15086254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84808352
PAW double counting = 34630.80985623 -33961.19659438
entropy T*S EENTRO = -0.03379967
eigenvalues EBANDS = -2589.13952747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36293072 eV
energy without entropy = -445.32913105 energy(sigma->0) = -445.35166416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2832424E-04 (-0.8848214E-06)
number of electron 325.9999870 magnetization
augmentation part 9.1911671 magnetization
Broyden mixing:
rms(total) = 0.70847E-03 rms(broyden)= 0.70153E-03
rms(prec ) = 0.78557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
7.1673 2.8738 2.8738 2.3399 2.1606 1.3679 1.3679 0.9349 0.9349 1.0334
1.0334 0.6122 0.6122 0.4105 0.8851 0.8851 0.7418 0.7418 0.8638 0.8638
0.7154 0.7154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.08817046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84699527
PAW double counting = 34629.86250888 -33960.24888294
entropy T*S EENTRO = -0.03402090
eigenvalues EBANDS = -2589.20130250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36295904 eV
energy without entropy = -445.32893815 energy(sigma->0) = -445.35161875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1290000E-04 (-0.2160377E-06)
number of electron 325.9999870 magnetization
augmentation part 9.1914492 magnetization
Broyden mixing:
rms(total) = 0.41029E-03 rms(broyden)= 0.39813E-03
rms(prec ) = 0.43933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
7.4493 3.0485 3.0485 2.5083 1.8861 0.9341 0.9341 1.2905 1.2905 1.0894
1.0894 1.1455 1.0036 1.0036 0.6122 0.6122 0.4105 0.7443 0.7443 0.8525
0.8525 0.7211 0.7211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.05263020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84648122
PAW double counting = 34629.53254710 -33959.91885519
entropy T*S EENTRO = -0.03421194
eigenvalues EBANDS = -2589.23621654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36297194 eV
energy without entropy = -445.32876000 energy(sigma->0) = -445.35156796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9619711E-05 (-0.1040964E-06)
number of electron 325.9999870 magnetization
augmentation part 9.1914492 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.61803940
-Hartree energ DENC = -38276.01631852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84571886
PAW double counting = 34629.27353404 -33959.65976886
entropy T*S EENTRO = -0.03422612
eigenvalues EBANDS = -2589.27183458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36298156 eV
energy without entropy = -445.32875545 energy(sigma->0) = -445.35157286
--------------------------------------------------------------------------------------------------------
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 -89.7130 2 -89.7353 3 -89.7094 4 -89.7057 5 -89.8663
6 -89.8469 7 -89.5638 8 -90.0555 9 -89.5727 10 -90.0486
11 -90.6463 12 -89.6785 13 -89.7182 14 -89.6967 15 -89.7892
16 -89.8078 17 -89.8188 18 -89.6935 19 -90.0441 20 -89.7284
21 -90.0571 22 -89.7073 23 -89.7625 24 -89.7132 25 -89.7082
26 -89.9156 27 -89.8336 28 -89.5399 29 -90.0631 30 -89.5674
31 -90.0485 32 -89.6907 33 -89.7187 34 -89.6876 35 -89.7676
36 -89.7686 37 -89.9732 38 -89.7239 39 -90.0424 40 -89.7322
41 -90.0538 42 -90.6410 43 -76.3987 44 -76.6190 45 -76.8462
46 -76.8432 47 -76.5691 48 -76.3663 49 -76.8426 50 -76.8480
51 -76.4388 52 -76.6263 53 -76.8352 54 -76.8419 55 -76.6227
56 -76.6404 57 -76.8445 58 -76.8386 59 -39.8209 60 -40.1489
61 -40.1788 62 -39.7742 63 -40.1938 64 -40.1786 65 -40.1538
66 -40.2700 67 -39.7801 68 -40.1595 69 -40.1771 70 -39.8021
71 -40.1779 72 -40.1466 73 -38.0915 74 -69.3556 75 -80.8628
76 -80.1574 77 -80.7117 78 -80.4731 79 -78.1461 80 -80.4019
E-fermi : -0.7395 XC(G=0): -5.5304 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2360 2.00000
2 -24.8424 2.00000
3 -24.7130 2.00000
4 -24.2145 2.00000
5 -23.7878 2.00000
6 -22.4480 2.00000
7 -21.5805 2.00000
8 -21.5369 2.00000
9 -21.4280 2.00000
10 -21.0505 2.00000
11 -21.0490 2.00000
12 -21.0478 2.00000
13 -21.0439 2.00000
14 -20.8524 2.00000
15 -20.8261 2.00000
16 -20.7401 2.00000
17 -20.6684 2.00000
18 -20.6115 2.00000
19 -20.6047 2.00000
20 -20.5510 2.00000
21 -20.4013 2.00000
22 -20.2722 2.00000
23 -15.7107 2.00000
24 -12.2201 2.00000
25 -11.5470 2.00000
26 -11.2274 2.00000
27 -11.1450 2.00000
28 -10.8380 2.00000
29 -10.7947 2.00000
30 -10.5947 2.00000
31 -10.5032 2.00000
32 -10.2934 2.00000
33 -10.2815 2.00000
34 -10.1799 2.00000
35 -10.1670 2.00000
36 -10.0876 2.00000
37 -10.0569 2.00000
38 -9.9537 2.00000
39 -9.9092 2.00000
40 -9.8980 2.00000
41 -9.6051 2.00000
42 -9.5364 2.00000
43 -9.4967 2.00000
44 -9.4796 2.00000
45 -9.3557 2.00000
46 -9.2270 2.00000
47 -9.2016 2.00000
48 -9.0262 2.00000
49 -8.9460 2.00000
50 -8.7468 2.00000
51 -8.7103 2.00000
52 -8.5919 2.00000
53 -8.5349 2.00000
54 -8.3783 2.00000
55 -8.2499 2.00000
56 -7.9889 2.00000
57 -7.9618 2.00000
58 -7.8444 2.00000
59 -7.6728 2.00000
60 -7.6530 2.00000
61 -7.5546 2.00000
62 -7.5043 2.00000
63 -7.4777 2.00000
64 -7.3584 2.00000
65 -7.1841 2.00000
66 -7.0642 2.00000
67 -6.9864 2.00000
68 -6.9016 2.00000
69 -6.8428 2.00000
70 -6.8125 2.00000
71 -6.7609 2.00000
72 -6.7408 2.00000
73 -6.7023 2.00000
74 -6.5997 2.00000
75 -6.5469 2.00000
76 -6.4667 2.00000
77 -6.3595 2.00000
78 -6.2379 2.00000
79 -6.1979 2.00000
80 -6.1234 2.00000
81 -6.0603 2.00000
82 -5.8615 2.00000
83 -5.7661 2.00000
84 -5.7132 2.00000
85 -5.6686 2.00000
86 -5.6056 2.00000
87 -5.5805 2.00000
88 -5.5285 2.00000
89 -5.4844 2.00000
90 -5.4512 2.00000
91 -5.4269 2.00000
92 -5.2398 2.00000
93 -5.1742 2.00000
94 -5.1285 2.00000
95 -5.0421 2.00000
96 -4.9801 2.00000
97 -4.9444 2.00000
98 -4.8871 2.00000
99 -4.8685 2.00000
100 -4.8650 2.00000
101 -4.7522 2.00000
102 -4.7140 2.00000
103 -4.6672 2.00000
104 -4.6014 2.00000
105 -4.5803 2.00000
106 -4.5650 2.00000
107 -4.5326 2.00000
108 -4.4972 2.00000
109 -4.4867 2.00000
110 -4.4572 2.00000
111 -4.3842 2.00000
112 -4.3243 2.00000
113 -4.3176 2.00000
114 -4.3055 2.00000
115 -4.2557 2.00000
116 -4.2208 2.00000
117 -4.1621 2.00000
118 -4.0984 2.00000
119 -4.0367 2.00000
120 -3.9769 2.00000
121 -3.9683 2.00000
122 -3.9530 2.00000
123 -3.9218 2.00000
124 -3.8415 2.00000
125 -3.7176 2.00000
126 -3.6526 2.00000
127 -3.5886 2.00000
128 -3.5743 2.00000
129 -3.5598 2.00000
130 -3.4846 2.00000
131 -3.4047 2.00000
132 -3.3685 2.00000
133 -3.3429 2.00000
134 -3.3098 2.00000
135 -3.2893 2.00000
136 -3.0524 2.00000
137 -3.0170 2.00000
138 -2.5252 2.00000
139 -2.5158 2.00000
140 -2.4968 2.00000
141 -2.3658 2.00000
142 -2.3369 2.00000
143 -2.3327 2.00000
144 -2.3007 2.00000
145 -2.2063 2.00000
146 -2.1992 2.00000
147 -2.1866 2.00000
148 -2.1566 2.00000
149 -2.1106 2.00000
150 -2.1011 2.00000
151 -2.0806 2.00000
152 -2.0396 2.00000
153 -1.9391 2.00000
154 -1.9250 2.00000
155 -1.8260 2.00000
156 -1.8122 2.00000
157 -1.6869 2.00000
158 -1.6174 2.00000
159 -1.5093 2.00000
160 -1.3142 2.00037
161 -1.0593 2.04622
162 -0.8395 1.74055
163 -0.6875 0.57636
164 -0.5211 -0.06443
165 0.4444 -0.00000
166 0.7668 -0.00000
167 0.7723 -0.00000
168 0.8336 -0.00000
169 0.8439 -0.00000
170 0.8479 -0.00000
171 1.0185 -0.00000
172 1.0418 -0.00000
173 1.0877 -0.00000
174 1.1227 -0.00000
175 1.1765 -0.00000
176 1.3312 -0.00000
177 1.3557 -0.00000
178 1.5032 -0.00000
179 1.6806 -0.00000
180 1.7224 -0.00000
181 1.8302 -0.00000
182 1.8399 -0.00000
183 2.2004 -0.00000
184 2.2079 -0.00000
185 2.2770 -0.00000
186 2.3638 -0.00000
187 2.3797 -0.00000
188 2.4089 -0.00000
189 2.5268 -0.00000
190 2.5699 -0.00000
191 2.6020 -0.00000
192 2.6217 -0.00000
193 2.6507 -0.00000
194 2.6946 -0.00000
195 2.7111 -0.00000
196 2.9398 -0.00000
197 2.9519 -0.00000
198 2.9992 -0.00000
199 3.1094 -0.00000
200 3.2420 -0.00000
201 3.3013 -0.00000
202 3.3181 -0.00000
203 3.3337 -0.00000
204 3.3523 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2345 2.00000
2 -24.8424 2.00000
3 -24.7134 2.00000
4 -24.2132 2.00000
5 -23.7873 2.00000
6 -22.4470 2.00000
7 -21.4238 2.00000
8 -21.4216 2.00000
9 -21.3903 2.00000
10 -21.3885 2.00000
11 -21.2654 2.00000
12 -21.2428 2.00000
13 -20.7324 2.00000
14 -20.7318 2.00000
15 -20.7297 2.00000
16 -20.6928 2.00000
17 -20.6893 2.00000
18 -20.6798 2.00000
19 -20.6031 2.00000
20 -20.4454 2.00000
21 -20.4376 2.00000
22 -20.3837 2.00000
23 -15.7098 2.00000
24 -11.6947 2.00000
25 -11.6834 2.00000
26 -11.0786 2.00000
27 -11.0551 2.00000
28 -10.8576 2.00000
29 -10.8033 2.00000
30 -10.6888 2.00000
31 -10.6729 2.00000
32 -10.6286 2.00000
33 -10.5049 2.00000
34 -10.4169 2.00000
35 -10.3896 2.00000
36 -10.2290 2.00000
37 -10.1638 2.00000
38 -10.1453 2.00000
39 -10.1199 2.00000
40 -9.6647 2.00000
41 -9.5902 2.00000
42 -9.5548 2.00000
43 -9.4534 2.00000
44 -9.4244 2.00000
45 -9.3205 2.00000
46 -9.2613 2.00000
47 -9.2576 2.00000
48 -9.2186 2.00000
49 -9.1505 2.00000
50 -8.6621 2.00000
51 -8.5407 2.00000
52 -8.5273 2.00000
53 -8.3140 2.00000
54 -8.3034 2.00000
55 -8.2389 2.00000
56 -8.1611 2.00000
57 -7.9656 2.00000
58 -7.8157 2.00000
59 -7.6779 2.00000
60 -7.4181 2.00000
61 -7.4027 2.00000
62 -7.3792 2.00000
63 -7.3134 2.00000
64 -7.2651 2.00000
65 -7.2011 2.00000
66 -7.1417 2.00000
67 -7.0090 2.00000
68 -6.7813 2.00000
69 -6.7337 2.00000
70 -6.7119 2.00000
71 -6.5283 2.00000
72 -6.5011 2.00000
73 -6.3917 2.00000
74 -6.3490 2.00000
75 -6.2329 2.00000
76 -6.1017 2.00000
77 -5.9518 2.00000
78 -5.9067 2.00000
79 -5.8428 2.00000
80 -5.8140 2.00000
81 -5.7965 2.00000
82 -5.7594 2.00000
83 -5.7147 2.00000
84 -5.6551 2.00000
85 -5.6016 2.00000
86 -5.5091 2.00000
87 -5.4053 2.00000
88 -5.3538 2.00000
89 -5.3322 2.00000
90 -5.3053 2.00000
91 -5.2537 2.00000
92 -5.2386 2.00000
93 -5.2332 2.00000
94 -5.1696 2.00000
95 -5.1214 2.00000
96 -5.0630 2.00000
97 -5.0478 2.00000
98 -5.0373 2.00000
99 -4.9316 2.00000
100 -4.8622 2.00000
101 -4.8521 2.00000
102 -4.8168 2.00000
103 -4.7807 2.00000
104 -4.7776 2.00000
105 -4.7485 2.00000
106 -4.6428 2.00000
107 -4.6141 2.00000
108 -4.5594 2.00000
109 -4.4789 2.00000
110 -4.4347 2.00000
111 -4.4269 2.00000
112 -4.3920 2.00000
113 -4.3692 2.00000
114 -4.3364 2.00000
115 -4.2668 2.00000
116 -4.2479 2.00000
117 -4.1961 2.00000
118 -4.1542 2.00000
119 -4.1261 2.00000
120 -4.0861 2.00000
121 -4.0669 2.00000
122 -3.9415 2.00000
123 -3.8964 2.00000
124 -3.8185 2.00000
125 -3.7850 2.00000
126 -3.7615 2.00000
127 -3.7430 2.00000
128 -3.7081 2.00000
129 -3.6764 2.00000
130 -3.6637 2.00000
131 -3.5400 2.00000
132 -3.4956 2.00000
133 -3.2975 2.00000
134 -3.2552 2.00000
135 -3.2238 2.00000
136 -3.2030 2.00000
137 -3.1279 2.00000
138 -3.1089 2.00000
139 -2.9624 2.00000
140 -2.9432 2.00000
141 -2.9309 2.00000
142 -2.8876 2.00000
143 -2.7730 2.00000
144 -2.7642 2.00000
145 -2.5525 2.00000
146 -2.5043 2.00000
147 -2.4008 2.00000
148 -2.3358 2.00000
149 -2.3317 2.00000
150 -2.1975 2.00000
151 -2.1935 2.00000
152 -2.0794 2.00000
153 -2.0763 2.00000
154 -2.0237 2.00000
155 -2.0138 2.00000
156 -1.9037 2.00000
157 -1.8981 2.00000
158 -1.7869 2.00000
159 -1.7814 2.00000
160 -1.7181 2.00000
161 -1.6964 2.00000
162 -1.5650 2.00000
163 -1.5621 2.00000
164 -0.6905 0.59890
165 0.5120 -0.00000
166 0.5194 -0.00000
167 0.9873 -0.00000
168 0.9883 -0.00000
169 1.6295 -0.00000
170 1.6899 -0.00000
171 1.7495 -0.00000
172 1.7569 -0.00000
173 1.7727 -0.00000
174 1.7972 -0.00000
175 1.9206 -0.00000
176 1.9373 -0.00000
177 2.1205 -0.00000
178 2.1399 -0.00000
179 2.3131 -0.00000
180 2.3351 -0.00000
181 2.3849 -0.00000
182 2.4034 -0.00000
183 2.4992 -0.00000
184 2.5071 -0.00000
185 2.5124 -0.00000
186 2.5340 -0.00000
187 2.5403 -0.00000
188 2.5574 -0.00000
189 2.7335 -0.00000
190 2.7366 -0.00000
191 2.7760 -0.00000
192 2.7900 -0.00000
193 2.9525 -0.00000
194 2.9803 -0.00000
195 3.4543 -0.00000
196 3.4750 -0.00000
197 3.5489 -0.00000
198 3.5541 -0.00000
199 3.6181 -0.00000
200 3.6407 -0.00000
201 3.6547 -0.00000
202 3.6586 -0.00000
203 3.7535 -0.00000
204 3.8091 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2355 2.00000
2 -24.8420 2.00000
3 -24.7126 2.00000
4 -24.2141 2.00000
5 -23.7873 2.00000
6 -22.4475 2.00000
7 -21.5639 2.00000
8 -21.5543 2.00000
9 -21.4277 2.00000
10 -21.0496 2.00000
11 -21.0488 2.00000
12 -21.0483 2.00000
13 -21.0442 2.00000
14 -20.8523 2.00000
15 -20.8261 2.00000
16 -20.7438 2.00000
17 -20.6667 2.00000
18 -20.6029 2.00000
19 -20.5886 2.00000
20 -20.5721 2.00000
21 -20.3976 2.00000
22 -20.2751 2.00000
23 -15.7106 2.00000
24 -11.9737 2.00000
25 -11.9376 2.00000
26 -11.3393 2.00000
27 -11.2971 2.00000
28 -10.7285 2.00000
29 -10.6391 2.00000
30 -10.3462 2.00000
31 -10.2410 2.00000
32 -10.1981 2.00000
33 -10.1945 2.00000
34 -10.1396 2.00000
35 -10.0562 2.00000
36 -10.0481 2.00000
37 -10.0202 2.00000
38 -9.9962 2.00000
39 -9.9451 2.00000
40 -9.9197 2.00000
41 -9.9063 2.00000
42 -9.6233 2.00000
43 -9.5600 2.00000
44 -9.5192 2.00000
45 -9.5007 2.00000
46 -9.2418 2.00000
47 -9.1924 2.00000
48 -9.1641 2.00000
49 -9.0907 2.00000
50 -8.7500 2.00000
51 -8.6536 2.00000
52 -8.6404 2.00000
53 -8.6131 2.00000
54 -8.3458 2.00000
55 -8.1454 2.00000
56 -8.1315 2.00000
57 -8.1217 2.00000
58 -7.8892 2.00000
59 -7.7626 2.00000
60 -7.5938 2.00000
61 -7.5640 2.00000
62 -7.4123 2.00000
63 -7.3559 2.00000
64 -7.1737 2.00000
65 -7.0857 2.00000
66 -6.8958 2.00000
67 -6.8334 2.00000
68 -6.7996 2.00000
69 -6.7350 2.00000
70 -6.7164 2.00000
71 -6.7097 2.00000
72 -6.7000 2.00000
73 -6.6570 2.00000
74 -6.6063 2.00000
75 -6.5166 2.00000
76 -6.4753 2.00000
77 -6.4118 2.00000
78 -6.2826 2.00000
79 -6.2265 2.00000
80 -6.0900 2.00000
81 -6.0396 2.00000
82 -5.9962 2.00000
83 -5.8728 2.00000
84 -5.7770 2.00000
85 -5.7307 2.00000
86 -5.6211 2.00000
87 -5.5505 2.00000
88 -5.4326 2.00000
89 -5.3591 2.00000
90 -5.3086 2.00000
91 -5.3040 2.00000
92 -5.2921 2.00000
93 -5.2818 2.00000
94 -5.2723 2.00000
95 -5.2221 2.00000
96 -5.1778 2.00000
97 -5.1286 2.00000
98 -5.0886 2.00000
99 -5.0200 2.00000
100 -4.9471 2.00000
101 -4.8364 2.00000
102 -4.7597 2.00000
103 -4.7155 2.00000
104 -4.6593 2.00000
105 -4.6553 2.00000
106 -4.6300 2.00000
107 -4.5609 2.00000
108 -4.5031 2.00000
109 -4.4439 2.00000
110 -4.4231 2.00000
111 -4.4080 2.00000
112 -4.3835 2.00000
113 -4.3248 2.00000
114 -4.2913 2.00000
115 -4.2229 2.00000
116 -4.1905 2.00000
117 -4.1791 2.00000
118 -4.1434 2.00000
119 -4.1019 2.00000
120 -4.0118 2.00000
121 -3.9744 2.00000
122 -3.8674 2.00000
123 -3.7960 2.00000
124 -3.7138 2.00000
125 -3.5083 2.00000
126 -3.4837 2.00000
127 -3.4422 2.00000
128 -3.4310 2.00000
129 -3.3275 2.00000
130 -3.3013 2.00000
131 -3.2913 2.00000
132 -3.2852 2.00000
133 -3.2553 2.00000
134 -3.2425 2.00000
135 -3.0216 2.00000
136 -2.9970 2.00000
137 -2.8366 2.00000
138 -2.8042 2.00000
139 -2.7007 2.00000
140 -2.6623 2.00000
141 -2.5713 2.00000
142 -2.5557 2.00000
143 -2.5292 2.00000
144 -2.4894 2.00000
145 -2.3945 2.00000
146 -2.3364 2.00000
147 -2.3284 2.00000
148 -2.1429 2.00000
149 -2.0918 2.00000
150 -2.0704 2.00000
151 -2.0670 2.00000
152 -1.9248 2.00000
153 -1.9095 2.00000
154 -1.8401 2.00000
155 -1.8366 2.00000
156 -1.5478 2.00000
157 -1.5093 2.00000
158 -1.4592 2.00000
159 -1.4278 2.00001
160 -1.1214 2.02116
161 -1.1115 2.02446
162 -0.9288 2.03740
163 -0.8608 1.84598
164 -0.6865 0.56833
165 0.4751 -0.00000
166 0.5486 -0.00000
167 1.0893 -0.00000
168 1.1036 -0.00000
169 1.1163 -0.00000
170 1.1286 -0.00000
171 1.1863 -0.00000
172 1.2091 -0.00000
173 1.2204 -0.00000
174 1.2383 -0.00000
175 1.2524 -0.00000
176 1.2782 -0.00000
177 1.3029 -0.00000
178 1.3645 -0.00000
179 1.6325 -0.00000
180 1.6478 -0.00000
181 1.7867 -0.00000
182 1.8393 -0.00000
183 1.8792 -0.00000
184 1.9445 -0.00000
185 1.9805 -0.00000
186 2.0179 -0.00000
187 2.0983 -0.00000
188 2.1251 -0.00000
189 2.2211 -0.00000
190 2.2541 -0.00000
191 2.4815 -0.00000
192 2.5983 -0.00000
193 2.6087 -0.00000
194 2.6312 -0.00000
195 2.6764 -0.00000
196 2.7025 -0.00000
197 2.7423 -0.00000
198 2.7966 -0.00000
199 3.0213 -0.00000
200 3.1086 -0.00000
201 3.2178 -0.00000
202 3.2574 -0.00000
203 3.2922 -0.00000
204 3.3059 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2351 2.00000
2 -24.8426 2.00000
3 -24.7133 2.00000
4 -24.2135 2.00000
5 -23.7874 2.00000
6 -22.4472 2.00000
7 -21.4118 2.00000
8 -21.4081 2.00000
9 -21.4045 2.00000
10 -21.4027 2.00000
11 -21.2656 2.00000
12 -21.2430 2.00000
13 -20.7352 2.00000
14 -20.7170 2.00000
15 -20.7158 2.00000
16 -20.7067 2.00000
17 -20.7016 2.00000
18 -20.6808 2.00000
19 -20.5997 2.00000
20 -20.4451 2.00000
21 -20.4320 2.00000
22 -20.3894 2.00000
23 -15.7098 2.00000
24 -11.4649 2.00000
25 -11.4585 2.00000
26 -11.4391 2.00000
27 -11.4170 2.00000
28 -10.9318 2.00000
29 -10.8909 2.00000
30 -10.8745 2.00000
31 -10.8602 2.00000
32 -10.4692 2.00000
33 -10.3354 2.00000
34 -10.3246 2.00000
35 -10.2843 2.00000
36 -10.0082 2.00000
37 -9.7848 2.00000
38 -9.7327 2.00000
39 -9.7147 2.00000
40 -9.7050 2.00000
41 -9.6988 2.00000
42 -9.6743 2.00000
43 -9.6439 2.00000
44 -9.3992 2.00000
45 -9.3509 2.00000
46 -9.2961 2.00000
47 -9.2901 2.00000
48 -9.2640 2.00000
49 -9.2165 2.00000
50 -9.1170 2.00000
51 -9.1041 2.00000
52 -8.6527 2.00000
53 -8.1443 2.00000
54 -8.0981 2.00000
55 -8.0850 2.00000
56 -8.0784 2.00000
57 -8.0650 2.00000
58 -8.0008 2.00000
59 -7.7916 2.00000
60 -7.6555 2.00000
61 -7.5249 2.00000
62 -7.2831 2.00000
63 -7.0294 2.00000
64 -6.9240 2.00000
65 -6.8854 2.00000
66 -6.8474 2.00000
67 -6.8001 2.00000
68 -6.7478 2.00000
69 -6.7124 2.00000
70 -6.6555 2.00000
71 -6.6400 2.00000
72 -6.5917 2.00000
73 -6.4882 2.00000
74 -6.3998 2.00000
75 -6.3394 2.00000
76 -6.2991 2.00000
77 -6.2364 2.00000
78 -6.0959 2.00000
79 -5.9580 2.00000
80 -5.8939 2.00000
81 -5.8282 2.00000
82 -5.7729 2.00000
83 -5.7112 2.00000
84 -5.6153 2.00000
85 -5.5825 2.00000
86 -5.5223 2.00000
87 -5.4448 2.00000
88 -5.4042 2.00000
89 -5.3694 2.00000
90 -5.2967 2.00000
91 -5.2468 2.00000
92 -5.1880 2.00000
93 -5.1351 2.00000
94 -5.1053 2.00000
95 -5.0506 2.00000
96 -5.0336 2.00000
97 -5.0151 2.00000
98 -5.0034 2.00000
99 -4.9765 2.00000
100 -4.9533 2.00000
101 -4.9022 2.00000
102 -4.8624 2.00000
103 -4.8434 2.00000
104 -4.7690 2.00000
105 -4.7242 2.00000
106 -4.6790 2.00000
107 -4.5965 2.00000
108 -4.4431 2.00000
109 -4.3591 2.00000
110 -4.3297 2.00000
111 -4.2633 2.00000
112 -4.2124 2.00000
113 -4.2057 2.00000
114 -4.1953 2.00000
115 -4.1936 2.00000
116 -4.1414 2.00000
117 -4.0669 2.00000
118 -4.0425 2.00000
119 -3.9779 2.00000
120 -3.9409 2.00000
121 -3.9169 2.00000
122 -3.9041 2.00000
123 -3.9028 2.00000
124 -3.8636 2.00000
125 -3.8569 2.00000
126 -3.8406 2.00000
127 -3.8224 2.00000
128 -3.7295 2.00000
129 -3.6979 2.00000
130 -3.6770 2.00000
131 -3.6372 2.00000
132 -3.6284 2.00000
133 -3.4991 2.00000
134 -3.4699 2.00000
135 -3.3998 2.00000
136 -3.3976 2.00000
137 -3.1639 2.00000
138 -3.1334 2.00000
139 -3.0979 2.00000
140 -3.0783 2.00000
141 -2.8170 2.00000
142 -2.8003 2.00000
143 -2.7455 2.00000
144 -2.7316 2.00000
145 -2.5147 2.00000
146 -2.3784 2.00000
147 -2.3459 2.00000
148 -2.3354 2.00000
149 -2.3218 2.00000
150 -2.3138 2.00000
151 -2.2946 2.00000
152 -2.2849 2.00000
153 -2.2601 2.00000
154 -2.2371 2.00000
155 -2.2127 2.00000
156 -1.8133 2.00000
157 -1.7992 2.00000
158 -1.6866 2.00000
159 -1.6851 2.00000
160 -1.6118 2.00000
161 -1.5785 2.00000
162 -1.5554 2.00000
163 -1.5460 2.00000
164 -0.6912 0.60469
165 1.2688 -0.00000
166 1.2769 -0.00000
167 1.2932 -0.00000
168 1.2974 -0.00000
169 1.3729 -0.00000
170 1.3844 -0.00000
171 1.4043 -0.00000
172 1.4086 -0.00000
173 1.4574 -0.00000
174 1.4656 -0.00000
175 1.5300 -0.00000
176 1.5345 -0.00000
177 1.8663 -0.00000
178 1.9004 -0.00000
179 1.9077 -0.00000
180 1.9294 -0.00000
181 2.2654 -0.00000
182 2.2726 -0.00000
183 2.2966 -0.00000
184 2.3026 -0.00000
185 2.7795 -0.00000
186 2.8109 -0.00000
187 2.8200 -0.00000
188 2.8550 -0.00000
189 2.8949 -0.00000
190 2.9344 -0.00000
191 3.0030 -0.00000
192 3.0768 -0.00000
193 3.2679 -0.00000
194 3.2819 -0.00000
195 3.2883 -0.00000
196 3.3003 -0.00000
197 3.4298 -0.00000
198 3.4624 -0.00000
199 3.4731 -0.00000
200 3.5146 -0.00000
201 3.8756 -0.00000
202 3.8995 -0.00000
203 3.9336 -0.00000
204 3.9539 -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
19.178 26.761 0.001 0.001 0.000 0.003 0.002 0.000
26.761 37.347 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.293 -0.000 -0.000 8.006 -0.001 -0.000
0.001 0.002 -0.000 4.293 -0.000 -0.001 8.006 -0.000
0.000 0.000 -0.000 -0.000 4.293 -0.000 -0.000 8.006
0.003 0.004 8.006 -0.001 -0.000 14.939 -0.001 -0.000
0.002 0.003 -0.001 8.006 -0.000 -0.001 14.939 -0.000
0.000 0.000 -0.000 -0.000 8.006 -0.000 -0.000 14.939
total augmentation occupancy for first ion, spin component: 1
5.537 -2.066 -0.003 0.023 -0.005 0.004 -0.006 0.002
-2.066 0.885 -0.015 -0.029 0.003 0.001 0.006 -0.001
-0.003 -0.015 2.985 0.004 0.006 -0.667 0.003 -0.002
0.023 -0.029 0.004 2.896 0.006 0.004 -0.649 -0.002
-0.005 0.003 0.006 0.006 2.870 -0.002 -0.001 -0.637
0.004 0.001 -0.667 0.004 -0.002 0.158 -0.002 0.001
-0.006 0.006 0.003 -0.649 -0.001 -0.002 0.153 0.000
0.002 -0.001 -0.002 -0.002 -0.637 0.001 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 29703.10055-35394.47297 29268.92453 117.85625 30.90600 81.31765
Hartree 34106.00412-29044.21462 33214.08464 46.88011 37.69646 63.60389
E(xc) -1328.15557 -1329.59659 -1327.41183 0.31144 -0.06176 -0.01003
Local -68067.89931 60170.04198-66704.41865 -163.28293 -74.54318 -149.49017
n-local 894.72873 905.61908 909.50903 -0.70738 -0.22042 1.56814
augment -23.13515 -20.08139 -24.45985 -0.37164 0.20919 1.05862
Kinetic 4566.74255 4547.71194 4501.64045 -2.35978 5.33883 0.57276
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0574275 -20.4359183 -17.5750149 -1.6739259 -0.6748839 -1.3791441
in kB -3.0907746 -15.5672078 -13.3878940 -1.2751251 -0.5140977 -1.0505730
external PRESSURE = -10.6819588 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
-----------------------------------------------------------------------------------------------
-.365E+00 0.145E+03 0.293E+01 0.342E+00 -.145E+03 -.339E+01 0.281E-01 0.548E+00 0.446E+00 -.330E-05 -.136E-03 0.153E-03
-.232E+00 0.866E+02 -.260E+01 0.213E+00 -.869E+02 0.230E+01 0.142E-01 0.252E+00 0.320E+00 0.172E-04 -.241E-03 0.996E-04
-.278E+00 0.145E+03 -.234E+01 0.253E+00 -.146E+03 0.282E+01 0.317E-01 0.482E+00 -.465E+00 -.346E-05 -.160E-03 -.151E-03
0.183E+00 0.918E+02 -.128E+01 -.201E+00 -.913E+02 0.119E+01 0.268E-01 -.503E+00 0.109E+00 -.495E-05 -.253E-03 -.136E-03
0.378E+01 -.322E+02 0.576E+02 -.271E+01 0.324E+02 -.592E+02 -.104E+01 -.137E+00 0.167E+01 0.189E-03 -.231E-02 -.785E-03
0.123E+02 -.356E+02 -.346E+02 -.125E+02 0.347E+02 0.362E+02 0.174E+00 0.872E+00 -.166E+01 -.110E-04 -.188E-02 0.114E-03
-.986E+00 0.319E+02 0.104E+01 0.929E+00 -.311E+02 -.181E+01 0.814E-01 -.725E+00 0.738E+00 0.177E-04 -.245E-03 -.226E-03
-.288E+01 0.212E+03 0.514E+02 0.288E+01 -.211E+03 -.529E+02 0.347E-02 -.108E+01 0.151E+01 -.595E-05 0.728E-03 -.301E-03
0.215E+01 0.319E+02 -.100E+01 -.204E+01 -.313E+02 0.171E+01 -.112E+00 -.606E+00 -.684E+00 -.457E-05 -.296E-03 0.489E-04
-.283E+01 0.214E+03 -.502E+02 0.284E+01 -.213E+03 0.517E+02 -.687E-02 -.131E+01 -.148E+01 -.172E-05 0.575E-03 -.112E-03
0.834E+01 -.361E+03 0.266E+02 -.950E+01 0.358E+03 -.253E+02 0.145E+01 0.230E+01 -.128E+01 -.391E-02 -.491E-02 -.349E-02
-.431E+00 0.144E+03 0.264E+01 0.416E+00 -.144E+03 -.298E+01 0.187E-01 0.174E+00 0.325E+00 0.565E-05 -.296E-04 0.778E-04
-.569E+00 0.910E+02 0.170E+01 0.570E+00 -.905E+02 -.158E+01 0.199E-01 -.499E+00 -.119E+00 0.337E-06 -.189E-03 0.118E-03
-.325E+00 0.142E+03 -.395E+01 0.322E+00 -.143E+03 0.413E+01 0.114E-01 0.412E+00 -.154E+00 0.612E-05 -.951E-05 -.873E-04
0.149E+00 0.835E+02 0.339E+01 -.165E+00 -.839E+02 -.289E+01 0.164E-01 0.410E+00 -.537E+00 0.915E-05 -.166E-03 -.625E-04
-.388E+01 -.365E+02 0.364E+02 0.390E+01 0.356E+02 -.381E+02 0.676E-02 0.925E+00 0.169E+01 0.489E-04 -.173E-02 -.202E-03
0.199E+02 -.179E+02 -.296E+02 -.195E+02 0.188E+02 0.320E+02 -.392E+00 -.924E+00 -.242E+01 -.211E-03 -.248E-02 0.100E-02
-.805E+00 0.300E+02 0.496E+00 0.984E+00 -.292E+02 -.895E+00 -.180E+00 -.801E+00 0.378E+00 0.561E-04 -.684E-03 -.482E-04
-.284E+01 0.215E+03 0.507E+02 0.285E+01 -.214E+03 -.522E+02 -.747E-02 -.134E+01 0.151E+01 -.991E-05 0.663E-03 0.148E-03
0.151E+01 0.238E+02 -.268E+01 -.155E+01 -.232E+02 0.287E+01 0.446E-01 -.650E+00 -.146E+00 -.350E-04 -.661E-03 0.228E-03
-.289E+01 0.213E+03 -.520E+02 0.290E+01 -.212E+03 0.536E+02 -.103E-01 -.107E+01 -.164E+01 -.364E-05 0.789E-03 0.258E-03
-.652E-01 0.145E+03 0.294E+01 0.568E-01 -.145E+03 -.341E+01 0.901E-02 0.493E+00 0.456E+00 0.616E-05 -.137E-03 0.144E-03
0.286E+00 0.866E+02 -.314E+01 -.284E+00 -.869E+02 0.272E+01 0.728E-02 0.315E+00 0.439E+00 -.128E-04 -.243E-03 0.108E-03
-.259E+00 0.145E+03 -.241E+01 0.226E+00 -.145E+03 0.289E+01 0.311E-01 0.525E+00 -.442E+00 0.482E-05 -.166E-03 -.160E-03
0.618E-04 0.917E+02 -.105E+01 0.535E-01 -.912E+02 0.100E+01 -.571E-01 -.483E+00 0.547E-01 0.576E-05 -.270E-03 -.139E-03
0.475E+01 0.364E+01 0.498E+02 -.421E+01 -.359E+01 -.523E+02 -.527E+00 -.185E-02 0.255E+01 -.152E-03 -.237E-02 -.844E-03
-.109E+02 -.387E+02 -.348E+02 0.103E+02 0.377E+02 0.365E+02 0.600E+00 0.876E+00 -.179E+01 -.256E-04 -.213E-02 -.151E-05
0.454E+00 0.354E+02 0.246E+00 -.532E+00 -.344E+02 -.126E+01 0.911E-01 -.108E+01 0.101E+01 -.187E-04 -.261E-03 -.221E-03
-.271E+01 0.212E+03 0.510E+02 0.270E+01 -.211E+03 -.526E+02 0.679E-02 -.103E+01 0.161E+01 -.124E-05 0.725E-03 -.298E-03
-.127E+01 0.314E+02 -.222E+01 0.139E+01 -.308E+02 0.287E+01 -.785E-01 -.625E+00 -.665E+00 0.146E-04 -.315E-03 0.433E-04
-.273E+01 0.214E+03 -.504E+02 0.273E+01 -.212E+03 0.518E+02 0.392E-03 -.128E+01 -.147E+01 -.690E-05 0.567E-03 -.110E-03
-.121E+00 0.144E+03 0.323E+01 0.890E-01 -.144E+03 -.345E+01 0.306E-01 0.244E+00 0.185E+00 -.223E-06 -.305E-04 0.812E-04
0.625E+00 0.912E+02 0.182E+01 -.592E+00 -.908E+02 -.168E+01 -.458E-01 -.457E+00 -.135E+00 -.344E-06 -.199E-03 0.111E-03
-.136E+00 0.143E+03 -.341E+01 0.111E+00 -.144E+03 0.368E+01 0.219E-01 0.343E+00 -.253E+00 -.575E-05 -.110E-04 -.742E-04
-.217E+00 0.860E+02 0.271E+01 0.219E+00 -.863E+02 -.233E+01 0.524E-02 0.318E+00 -.402E+00 -.264E-05 -.191E-03 -.587E-04
0.100E+02 -.273E+02 0.333E+02 -.104E+02 0.262E+02 -.349E+02 0.450E+00 0.988E+00 0.161E+01 -.639E-04 -.185E-02 -.803E-04
-.606E+01 0.162E+01 -.449E+02 0.619E+01 -.230E+01 0.479E+02 -.109E+00 0.709E+00 -.299E+01 0.199E-03 -.224E-02 0.943E-03
0.220E+01 0.316E+02 0.395E-01 -.218E+01 -.309E+02 -.276E+00 -.250E-01 -.724E+00 0.233E+00 -.439E-04 -.753E-03 -.841E-04
-.284E+01 0.215E+03 0.507E+02 0.284E+01 -.214E+03 -.522E+02 -.107E-02 -.135E+01 0.151E+01 0.247E-05 0.661E-03 0.146E-03
-.187E+01 0.316E+02 -.402E+00 0.178E+01 -.310E+02 0.680E+00 0.838E-01 -.602E+00 -.233E+00 0.253E-04 -.708E-03 0.234E-03
-.276E+01 0.214E+03 -.520E+02 0.276E+01 -.212E+03 0.535E+02 0.510E-02 -.113E+01 -.156E+01 -.906E-05 0.789E-03 0.253E-03
0.641E+01 -.352E+03 -.389E+02 -.851E+01 0.353E+03 0.386E+02 0.200E+01 -.423E+00 0.294E+00 0.310E-02 -.481E-02 0.371E-02
-.137E+02 -.178E+03 0.150E+02 0.191E+02 0.174E+03 0.289E+01 -.539E+01 0.393E+01 -.179E+02 -.124E-02 -.802E-02 -.224E-02
0.573E+01 -.438E+03 0.147E+01 0.164E+02 0.459E+03 0.462E+01 -.222E+02 -.214E+02 -.610E+01 0.128E-04 -.437E-02 -.256E-04
0.259E+02 0.626E+03 0.500E+02 -.495E+02 -.647E+03 -.564E+02 0.236E+02 0.210E+02 0.641E+01 -.124E-04 0.236E-02 -.577E-03
0.261E+02 0.628E+03 -.500E+02 -.500E+02 -.649E+03 0.566E+02 0.238E+02 0.210E+02 -.656E+01 -.711E-04 0.145E-02 -.950E-04
-.694E+01 -.426E+03 0.795E+01 0.300E+02 0.447E+03 -.144E+02 -.230E+02 -.206E+02 0.648E+01 -.510E-05 -.437E-02 -.143E-03
-.416E+01 -.383E+03 -.109E+03 0.320E+02 0.395E+03 0.124E+03 -.278E+02 -.124E+02 -.150E+02 -.136E-02 -.633E-02 0.170E-02
0.263E+02 0.628E+03 0.507E+02 -.502E+02 -.649E+03 -.571E+02 0.239E+02 0.210E+02 0.646E+01 -.471E-04 0.156E-02 0.323E-03
0.258E+02 0.621E+03 -.502E+02 -.496E+02 -.642E+03 0.561E+02 0.237E+02 0.204E+02 -.586E+01 -.700E-04 0.243E-02 0.344E-03
0.231E+02 -.288E+03 0.280E+02 -.469E+02 0.284E+03 -.237E+01 0.238E+02 0.342E+01 -.257E+02 0.863E-03 -.555E-02 -.907E-03
-.507E+02 -.445E+03 -.144E+02 0.726E+02 0.467E+03 0.205E+02 -.219E+02 -.219E+02 -.606E+01 -.472E-04 -.475E-02 -.373E-03
0.258E+02 0.626E+03 0.501E+02 -.494E+02 -.647E+03 -.565E+02 0.236E+02 0.211E+02 0.635E+01 -.533E-04 0.237E-02 -.574E-03
0.261E+02 0.627E+03 -.498E+02 -.499E+02 -.648E+03 0.563E+02 0.238E+02 0.209E+02 -.650E+01 -.624E-04 0.144E-02 -.946E-04
-.418E+02 -.450E+03 0.902E+01 0.642E+02 0.471E+03 -.158E+02 -.224E+02 -.209E+02 0.679E+01 0.201E-03 -.451E-02 -.464E-03
-.143E+02 -.200E+03 -.221E+02 0.139E+02 0.195E+03 0.510E+01 0.316E+00 0.573E+01 0.170E+02 0.136E-02 -.788E-02 0.239E-02
0.261E+02 0.628E+03 0.508E+02 -.499E+02 -.649E+03 -.572E+02 0.238E+02 0.209E+02 0.646E+01 -.669E-04 0.158E-02 0.333E-03
0.261E+02 0.624E+03 -.505E+02 -.498E+02 -.644E+03 0.565E+02 0.237E+02 0.207E+02 -.599E+01 -.870E-04 0.244E-02 0.337E-03
0.405E+02 -.848E+02 0.317E+02 -.457E+02 0.857E+02 -.362E+02 0.510E+01 -.897E+00 0.449E+01 -.193E-04 -.709E-03 -.691E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.792E+00 -.468E+01 -.131E-04 0.430E-03 -.516E-04
-.417E+02 0.110E+03 0.313E+02 0.470E+02 -.111E+03 -.360E+02 -.530E+01 0.850E+00 0.471E+01 -.229E-04 0.270E-03 0.254E-04
0.421E+02 -.855E+02 -.282E+02 -.473E+02 0.866E+02 0.326E+02 0.516E+01 -.112E+01 -.439E+01 0.629E-04 -.707E-03 -.953E-04
0.442E+02 -.103E+03 0.232E+02 -.487E+02 0.107E+03 -.286E+02 0.444E+01 -.440E+01 0.540E+01 -.301E-03 -.862E-03 0.799E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.858E+00 -.470E+01 -.193E-04 0.277E-03 0.250E-04
-.413E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.873E+00 0.464E+01 -.227E-04 0.431E-03 0.187E-04
-.320E+02 -.123E+03 0.288E+02 0.369E+02 0.129E+03 -.298E+02 -.494E+01 -.636E+01 0.893E+00 0.112E-03 -.906E-03 -.132E-03
0.370E+02 -.813E+02 0.304E+02 -.421E+02 0.821E+02 -.348E+02 0.512E+01 -.812E+00 0.440E+01 -.670E-04 -.717E-03 -.958E-04
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.838E+00 -.468E+01 -.982E-05 0.426E-03 -.509E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.856E+00 0.470E+01 -.228E-04 0.269E-03 0.228E-04
0.347E+02 -.853E+02 -.328E+02 -.398E+02 0.863E+02 0.373E+02 0.504E+01 -.101E+01 -.447E+01 0.103E-03 -.735E-03 -.143E-03
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.840E+00 -.471E+01 -.184E-04 0.274E-03 0.232E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 -.332E-04 0.433E-03 0.229E-04
0.548E+01 -.540E+02 -.565E+01 -.536E+01 0.470E+02 0.530E+01 -.139E+00 0.713E+01 0.401E+00 -.220E-03 0.130E-02 0.258E-03
0.579E+02 -.556E+03 -.105E+03 -.656E+02 0.570E+03 0.109E+03 0.737E+01 -.138E+02 -.328E+01 -.254E-02 -.153E-02 0.224E-02
-.222E+03 -.796E+03 -.710E+02 0.266E+03 0.812E+03 0.621E+02 -.438E+02 -.165E+02 0.887E+01 0.420E-02 -.434E-02 0.259E-02
0.905E+02 -.805E+03 0.359E+03 -.100E+03 0.820E+03 -.402E+03 0.965E+01 -.146E+02 0.430E+02 -.259E-02 -.416E-02 -.393E-02
0.444E+02 -.800E+03 -.331E+03 -.565E+02 0.817E+03 0.375E+03 0.121E+02 -.171E+02 -.437E+02 0.138E-02 -.393E-02 0.558E-02
0.206E+03 -.744E+03 -.143E+02 -.240E+03 0.753E+03 0.269E+02 0.334E+02 -.906E+01 -.127E+02 -.401E-02 -.504E-02 -.170E-02
0.234E+02 -.830E+03 -.414E+02 -.244E+02 0.878E+03 0.441E+02 0.993E+00 -.480E+02 -.275E+01 -.565E-03 0.468E-02 0.752E-03
-.237E+03 -.798E+03 0.259E+03 0.260E+03 0.809E+03 -.269E+03 -.232E+02 -.120E+02 0.958E+01 0.371E-02 -.324E-02 -.107E-01
-----------------------------------------------------------------------------------------------
-.680E+02 0.566E+02 0.360E+02 -.114E-12 0.102E-11 0.171E-12 0.681E+02 -.565E+02 -.359E+02 -.243E-02 -.758E-01 -.499E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50668 7.78924 0.68257 0.004640 0.001358 -0.010925
6.51183 9.75569 4.81824 -0.005676 0.005255 0.012992
0.75933 7.78418 2.08856 0.006046 0.001179 0.020950
0.76059 9.71217 3.44308 0.008463 0.006421 0.015383
6.56948 13.70986 4.73778 0.033514 0.003180 0.068098
0.79987 13.62962 3.33646 0.001705 -0.020919 -0.042994
6.51332 11.61938 0.71380 0.024219 0.019918 -0.031952
6.47823 5.81671 4.79124 0.003030 0.005367 0.008970
0.76826 11.62082 2.09711 -0.003160 0.007168 0.025183
0.72977 5.79780 3.40191 0.003255 0.004943 -0.001442
2.61507 16.73901 5.60809 0.287587 0.089585 0.112496
6.50937 7.79896 6.12254 0.002674 -0.002289 -0.012993
6.51117 9.72889 10.17717 0.020140 0.010102 0.005971
0.76180 7.82464 7.52187 0.007369 0.012490 0.020112
0.76764 9.81314 8.80655 -0.000146 0.013531 -0.041259
6.51479 13.60966 10.28675 0.023124 0.009345 0.012615
0.78124 13.74063 8.94310 0.014795 -0.041390 0.034446
6.52147 11.75150 6.09169 -0.001561 0.011500 -0.021518
6.47834 5.79795 10.21490 0.003704 0.002793 0.006459
0.76789 11.81574 7.50294 0.001669 0.003111 0.039107
0.73249 5.82459 8.83244 0.003233 0.017525 -0.013617
2.67483 7.78992 0.68237 0.000170 -0.011503 -0.013631
2.67629 9.77459 4.81733 0.009672 0.007078 0.017966
4.59049 7.79196 2.08788 -0.002845 0.012482 0.028293
4.59628 9.71870 3.44828 -0.003998 0.020517 0.007462
2.73215 13.71218 4.68883 0.006941 0.047158 0.058544
4.65639 13.65652 3.34970 0.035261 -0.046959 -0.036069
2.69573 11.61327 0.73480 0.012830 -0.015533 0.000507
2.64600 5.81421 4.78899 -0.000089 0.024084 0.012622
4.61413 11.63958 2.11649 0.038444 -0.014425 -0.016685
4.56254 5.80586 3.40288 -0.000343 0.002757 -0.004566
2.67383 7.80446 6.11764 -0.002167 0.014302 -0.028574
2.68312 9.73292 10.18411 -0.012687 -0.013188 0.004442
4.59014 7.80810 7.51603 -0.003608 -0.000795 0.010411
4.59477 9.78360 8.80490 0.005980 0.008021 -0.023861
2.68047 13.58974 10.31541 0.056068 -0.026165 0.059065
4.58438 13.66518 8.93405 0.019797 0.027518 -0.039550
2.68331 11.78195 6.09223 -0.008888 -0.042054 -0.004120
2.64814 5.79748 10.21624 -0.000697 0.002712 0.006710
4.60082 11.76617 7.49448 -0.004780 -0.001080 0.045097
4.56259 5.81518 8.82985 0.000784 0.004490 -0.009868
4.58307 16.70698 8.07267 -0.098351 0.058572 0.010948
2.80914 15.08670 5.58775 -0.018688 0.381735 -0.018465
0.85590 14.93314 2.27903 -0.010229 0.016819 -0.009985
2.56356 4.51175 5.85957 0.003586 0.017481 0.007014
0.64518 4.48754 2.34109 0.003646 0.001489 -0.002939
2.79242 14.91306 0.50659 0.003800 0.002752 0.045992
1.04253 15.26337 8.37664 0.036235 -0.135470 -0.076137
2.56199 4.49152 0.44441 0.002530 -0.003028 0.005609
0.64757 4.54083 7.74008 0.003546 0.002018 -0.002382
6.60979 14.99764 5.78353 0.022379 -0.087918 0.015717
4.71122 14.96632 2.30001 0.009786 0.000533 -0.023304
6.39304 4.51569 5.86299 0.003849 -0.003218 0.003855
4.47930 4.49749 2.33991 0.003369 -0.004784 -0.003852
6.60004 14.93650 0.47929 -0.026386 0.024334 0.026820
4.58046 15.07618 8.07609 -0.012343 0.094276 -0.003074
6.39441 4.49196 0.44289 0.001484 -0.004964 0.004938
4.47847 4.52651 7.74371 0.004465 -0.005036 -0.002991
0.09098 15.02926 1.62612 -0.015355 -0.005474 -0.001425
7.15293 4.43541 6.51621 -0.000964 -0.002213 -0.001834
1.40336 4.39992 1.68840 -0.000472 -0.001029 0.002380
2.02030 15.04079 1.14505 -0.001953 0.014136 0.001544
0.49663 15.75470 7.73507 -0.046653 0.043894 -0.017924
7.15248 4.40312 1.09558 -0.000284 -0.002085 -0.002109
1.40975 4.44879 7.09094 -0.001350 0.002943 0.003907
7.22171 15.75115 5.64944 -0.015055 0.102530 -0.082872
3.93731 15.05031 1.65322 0.004777 0.014538 -0.000887
3.32290 4.42527 6.51228 -0.000145 0.006093 -0.003342
5.23752 4.40893 1.68739 -0.000903 -0.002826 0.000676
5.83940 15.05045 1.13590 0.000284 0.005490 -0.005221
3.32032 4.40518 1.09708 -0.000105 -0.002660 -0.000845
5.23933 4.44082 7.09208 0.001119 -0.003647 0.001806
3.33816 19.06441 7.12094 -0.015942 0.190093 0.056878
3.43644 17.42347 6.99983 -0.331117 -0.166824 0.332648
6.07206 17.19667 7.77758 -0.053200 -0.018635 -0.042224
2.26620 17.20722 4.10908 -0.089310 0.022098 -0.024146
4.19692 17.22872 9.52660 0.002115 -0.040891 0.127403
1.05508 16.90217 6.17264 0.066991 -0.130885 -0.108804
3.31696 20.03572 7.17671 -0.025605 0.029336 0.010557
4.32025 17.45908 5.31910 0.005979 -0.569159 -0.504209
-----------------------------------------------------------------------------------
total drift: 0.034512 0.005079 0.049958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3629815633 eV
energy without entropy= -445.3287554461 energy(sigma->0) = -445.35157286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.162 1.789
6 0.710 0.926 0.153 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.597 0.891 0.460 1.949
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.724 0.917 0.059 1.700
16 0.712 0.926 0.152 1.790
17 0.706 0.922 0.169 1.797
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.922 0.060 1.705
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.717
26 0.704 0.921 0.171 1.796
27 0.711 0.925 0.153 1.789
28 0.726 0.943 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.924 0.057 1.706
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 0.711 0.932 0.153 1.796
37 0.705 0.916 0.166 1.787
38 0.725 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.627 0.953 0.486 2.067
43 1.237 2.963 0.005 4.205
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.245 2.945 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.000 0.142
74 1.033 2.008 0.008 3.048
75 1.474 3.750 0.006 5.230
76 1.474 3.751 0.006 5.231
77 1.475 3.748 0.006 5.229
78 1.471 3.751 0.004 5.226
79 1.471 3.746 0.007 5.224
80 1.492 3.646 0.004 5.142
--------------------------------------------------
tot 61.83 110.30 5.00 177.13
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 781.476
User time (sec): 779.712
System time (sec): 1.764
Elapsed time (sec): 781.491
Maximum memory used (kb): 1586772.
Average memory used (kb): N/A
Minor page faults: 176432
Major page faults: 0
Voluntary context switches: 8082