iterations/neb0_image09_iter62_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 22:03:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.37 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.34 28 2.36 7 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.544 0.821- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.62 6 2.38 38 2.38 27 2.38
27 0.610 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69
43 0.340 0.592 0.525- 26 1.62 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.779- 63 1.01 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.876 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.114 0.626 0.700- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.948 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.434 0.754 0.656- 79 0.97
74 0.440 0.689 0.648- 42 1.69 11 1.73
75 0.783 0.682 0.718- 42 1.60
76 0.265 0.684 0.394- 11 1.62
77 0.548 0.679 0.887- 42 1.60
78 0.140 0.661 0.584- 11 1.79
79 0.437 0.792 0.659- 73 0.97
80 0.554 0.660 0.451- 11 1.69
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)
0.849699880 0.307871990 0.062647700
0.850188600 0.385216360 0.444516590
0.099632900 0.307592920 0.192764390
0.100056510 0.383584460 0.318190030
0.861482810 0.542431400 0.439340190
0.104652690 0.537961610 0.304743950
0.849437960 0.458855440 0.065749550
0.845898660 0.229901120 0.442316800
0.100078950 0.458711040 0.193122990
0.095682580 0.229136760 0.313700810
0.353786060 0.659374400 0.517095880
0.850098070 0.308125060 0.565187590
0.850109930 0.384430450 0.938399620
0.100104850 0.309572680 0.694486450
0.100823820 0.388287510 0.812290650
0.851867480 0.537753410 0.951247810
0.103369360 0.543618070 0.820879080
0.851184850 0.464301930 0.560809570
0.846048030 0.229218960 0.942603850
0.101403410 0.466966010 0.690680090
0.096312630 0.230443680 0.814910160
0.349493380 0.307859760 0.062694090
0.350021340 0.385500910 0.444448170
0.599530770 0.308039650 0.192674860
0.600172380 0.383996590 0.318526830
0.353953970 0.541324500 0.435057810
0.609607830 0.541122430 0.310139420
0.353229450 0.458692650 0.068396080
0.345585530 0.229864730 0.442148770
0.603271010 0.460484180 0.197578800
0.595783290 0.229550970 0.313883880
0.349197690 0.308262940 0.564396450
0.350582230 0.384615910 0.939523680
0.599224720 0.308704900 0.693538220
0.599889130 0.386857020 0.812249470
0.353557950 0.536967150 0.953663440
0.600280080 0.541598810 0.819311920
0.351346590 0.464308350 0.560580880
0.346231420 0.229206540 0.942772190
0.600845660 0.465138590 0.691069350
0.595991490 0.229942010 0.814594380
0.587293450 0.663050420 0.746248340
0.340494980 0.592171570 0.524804930
0.112824230 0.589602280 0.208328060
0.334887480 0.178335950 0.540491440
0.084624890 0.177411200 0.215930070
0.363982420 0.589206850 0.047095820
0.110879790 0.604385300 0.779498300
0.334861950 0.177702900 0.041096850
0.084960570 0.179879220 0.713938420
0.875507040 0.590646250 0.538984150
0.617389770 0.591187020 0.209451380
0.834670670 0.178423310 0.540791240
0.585009170 0.177911620 0.215838350
0.861160380 0.590065680 0.044679490
0.592178650 0.597227890 0.744842070
0.834877850 0.177691720 0.040889780
0.584887830 0.179102330 0.714379700
0.012122610 0.594183150 0.149031210
0.933796480 0.175230600 0.601035700
0.183616550 0.173838140 0.155818260
0.263443570 0.594228780 0.106763720
0.113700290 0.625602320 0.700439580
0.933896610 0.174004910 0.100951840
0.184513760 0.175999230 0.654235260
0.947584390 0.622696750 0.529058970
0.514565550 0.595674290 0.152031800
0.434022650 0.174781470 0.600554620
0.684004650 0.174324300 0.155713480
0.761701100 0.594771240 0.105865530
0.433870500 0.174157600 0.101214190
0.684189160 0.175501460 0.654366750
0.433924070 0.754181150 0.656132300
0.439915000 0.688790980 0.647602540
0.782597030 0.681543690 0.717919280
0.265459080 0.683760020 0.393585250
0.547651790 0.678652490 0.886757980
0.140098180 0.660922180 0.584494140
0.437109630 0.792373660 0.659030520
0.554052920 0.659820520 0.451427630
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)
0.84969988 0.30787199 0.06264770
0.85018860 0.38521636 0.44451659
0.09963290 0.30759292 0.19276439
0.10005651 0.38358446 0.31819003
0.86148281 0.54243140 0.43934019
0.10465269 0.53796161 0.30474395
0.84943796 0.45885544 0.06574955
0.84589866 0.22990112 0.44231680
0.10007895 0.45871104 0.19312299
0.09568258 0.22913676 0.31370081
0.35378606 0.65937440 0.51709588
0.85009807 0.30812506 0.56518759
0.85010993 0.38443045 0.93839962
0.10010485 0.30957268 0.69448645
0.10082382 0.38828751 0.81229065
0.85186748 0.53775341 0.95124781
0.10336936 0.54361807 0.82087908
0.85118485 0.46430193 0.56080957
0.84604803 0.22921896 0.94260385
0.10140341 0.46696601 0.69068009
0.09631263 0.23044368 0.81491016
0.34949338 0.30785976 0.06269409
0.35002134 0.38550091 0.44444817
0.59953077 0.30803965 0.19267486
0.60017238 0.38399659 0.31852683
0.35395397 0.54132450 0.43505781
0.60960783 0.54112243 0.31013942
0.35322945 0.45869265 0.06839608
0.34558553 0.22986473 0.44214877
0.60327101 0.46048418 0.19757880
0.59578329 0.22955097 0.31388388
0.34919769 0.30826294 0.56439645
0.35058223 0.38461591 0.93952368
0.59922472 0.30870490 0.69353822
0.59988913 0.38685702 0.81224947
0.35355795 0.53696715 0.95366344
0.60028008 0.54159881 0.81931192
0.35134659 0.46430835 0.56058088
0.34623142 0.22920654 0.94277219
0.60084566 0.46513859 0.69106935
0.59599149 0.22994201 0.81459438
0.58729345 0.66305042 0.74624834
0.34049498 0.59217157 0.52480493
0.11282423 0.58960228 0.20832806
0.33488748 0.17833595 0.54049144
0.08462489 0.17741120 0.21593007
0.36398242 0.58920685 0.04709582
0.11087979 0.60438530 0.77949830
0.33486195 0.17770290 0.04109685
0.08496057 0.17987922 0.71393842
0.87550704 0.59064625 0.53898415
0.61738977 0.59118702 0.20945138
0.83467067 0.17842331 0.54079124
0.58500917 0.17791162 0.21583835
0.86116038 0.59006568 0.04467949
0.59217865 0.59722789 0.74484207
0.83487785 0.17769172 0.04088978
0.58488783 0.17910233 0.71437970
0.01212261 0.59418315 0.14903121
0.93379648 0.17523060 0.60103570
0.18361655 0.17383814 0.15581826
0.26344357 0.59422878 0.10676372
0.11370029 0.62560232 0.70043958
0.93389661 0.17400491 0.10095184
0.18451376 0.17599923 0.65423526
0.94758439 0.62269675 0.52905897
0.51456555 0.59567429 0.15203180
0.43402265 0.17478147 0.60055462
0.68400465 0.17432430 0.15571348
0.76170110 0.59477124 0.10586553
0.43387050 0.17415760 0.10121419
0.68418916 0.17550146 0.65436675
0.43392407 0.75418115 0.65613230
0.43991500 0.68879098 0.64760254
0.78259703 0.68154369 0.71791928
0.26545908 0.68376002 0.39358525
0.54765179 0.67865249 0.88675798
0.14009818 0.66092218 0.58449414
0.43710963 0.79237366 0.65903052
0.55405292 0.65982052 0.45142763
position of ions in cartesian coordinates (Angst):
6.51133515 7.79722759 0.67892941
6.51508026 9.75606658 4.81734186
0.76349688 7.79015981 2.08903781
0.76674304 9.71473675 3.44830808
6.60162892 13.73772612 4.76124387
0.80196403 13.62452333 3.30258942
6.50932803 11.62106464 0.71254497
6.48220602 5.82252175 4.79350216
0.76691500 11.61740754 2.09292405
0.73322518 5.80316341 3.39965724
2.71109796 16.69944793 5.60390250
6.51438652 7.80363689 6.12508486
6.51447740 9.73616246 10.16968067
0.76711348 7.84029961 7.52633023
0.77262302 9.83384714 8.80300497
6.52794569 13.61925041 10.30891984
0.79212974 13.76777996 8.89608002
6.52271462 11.75900354 6.07763912
6.48335066 5.80524522 10.21524300
0.77706447 11.82647456 7.48507971
0.73805331 5.83626273 8.83139328
2.67820272 7.79691785 0.67943215
2.68224853 9.76327315 4.81660037
4.59426424 7.80147378 2.08806755
4.59918097 9.72517444 3.45195807
2.71238467 13.70969255 4.71483460
4.67148576 13.70457489 3.36106153
2.70683260 11.61694179 0.74122610
2.64825647 5.82160012 4.79168118
4.62292608 11.66231444 2.14121283
4.56554693 5.81365378 3.40164122
2.67593682 7.80712887 6.11651107
2.68654669 9.74085946 10.18186240
4.59191895 7.81832204 7.51605401
4.59701039 9.79761826 8.80255869
2.70934993 13.59933743 10.33509865
4.60000628 13.71663978 8.87909630
2.69240405 11.75916613 6.07516075
2.65320599 5.80493067 10.21706734
4.60434038 11.78019296 7.48929822
4.56714239 5.82355733 8.82797109
4.50048844 16.79254755 8.08728729
2.60924708 14.99745562 5.68744748
0.86458336 14.93238526 2.25770535
2.56627625 4.51657194 5.85744626
0.64848899 4.49315153 2.34009031
2.78923368 14.92237052 0.51038965
0.84968292 15.30678298 8.44762575
2.56608061 4.50053919 0.44537725
0.65106134 4.55565710 7.73713628
6.70909800 14.95882506 5.84111137
4.73111955 14.97252071 2.26987906
6.39616481 4.51878443 5.86069527
4.48298377 4.50582527 2.33909632
6.59915811 14.94412142 0.48420325
4.53792421 15.12551299 8.07204717
6.39775245 4.50025604 0.44313318
4.48205393 4.53598143 7.74191855
0.09289677 15.04840129 1.61508997
7.15577581 4.43792522 6.51358015
1.40707198 4.40265950 1.68864300
2.01879442 15.04955693 1.15702619
0.87129669 15.84412948 7.59084584
7.15654311 4.40688315 1.09404134
1.41394739 4.45739170 7.09011761
7.26143394 15.77054243 5.73354961
3.94316727 15.08616620 1.64760814
3.32595897 4.42655047 6.50836656
5.24159603 4.41497209 1.68750747
5.83699170 15.06329538 1.14729227
3.32479303 4.41075021 1.09688449
5.24300995 4.44478508 7.09154261
3.32520354 19.10054264 7.11067633
3.37111264 17.44445812 7.01823710
5.99711930 17.26091180 7.78027790
2.03423948 17.31704302 4.26538569
4.19671043 17.18768869 9.61002679
1.07358636 16.73864732 6.33431496
3.34961481 20.06781379 7.14208509
4.24576293 16.71074645 4.89223860
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2350
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096397E+04 (-0.1161091E+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 = 24072.77263500
-Hartree energ DENC = -38247.59711954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20861305
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00499151
eigenvalues EBANDS = -539.07898910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.39748382 eV
energy without entropy = 2096.39249231 energy(sigma->0) = 2096.39581998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2237147E+04 (-0.2145858E+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 = 24072.77263500
-Hartree energ DENC = -38247.59711954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20861305
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02028682
eigenvalues EBANDS = -2776.24146731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.74969908 eV
energy without entropy = -140.76998590 energy(sigma->0) = -140.75646136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3255128E+03 (-0.3220486E+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 = 24072.77263500
-Hartree energ DENC = -38247.59711954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20861305
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01492225
eigenvalues EBANDS = -3101.71910392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.26254476 eV
energy without entropy = -466.24762252 energy(sigma->0) = -466.25757068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1291443E+02 (-0.1286125E+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 = 24072.77263500
-Hartree energ DENC = -38247.59711954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20861305
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01639187
eigenvalues EBANDS = -3114.63205980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.17697026 eV
energy without entropy = -479.16057839 energy(sigma->0) = -479.17150630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4857504E+00 (-0.4854958E+00)
number of electron 325.9999824 magnetization
augmentation part 12.2023996 magnetization
Broyden mixing:
rms(total) = 0.42689E+01 rms(broyden)= 0.42655E+01
rms(prec ) = 0.44519E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38247.59711954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20861305
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01642022
eigenvalues EBANDS = -3115.11778184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66272065 eV
energy without entropy = -479.64630043 energy(sigma->0) = -479.65724724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3257117E+02 (-0.1426735E+02)
number of electron 325.9999843 magnetization
augmentation part 9.4547206 magnetization
Broyden mixing:
rms(total) = 0.27143E+01 rms(broyden)= 0.27124E+01
rms(prec ) = 0.27758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38652.85080863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42890948
PAW double counting = 19892.57131070 -19223.57935691
entropy T*S EENTRO = 0.01392469
eigenvalues EBANDS = -2697.33004395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.09155541 eV
energy without entropy = -447.10548010 energy(sigma->0) = -447.09619698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2038795E+01 (-0.7674273E+01)
number of electron 325.9999858 magnetization
augmentation part 9.1008188 magnetization
Broyden mixing:
rms(total) = 0.13677E+01 rms(broyden)= 0.13658E+01
rms(prec ) = 0.14345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
1.1931 0.7923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38709.32117997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.47005957
PAW double counting = 26865.23593581 -26196.30172552
entropy T*S EENTRO = -0.01555319
eigenvalues EBANDS = -2646.85239612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.13035022 eV
energy without entropy = -449.11479703 energy(sigma->0) = -449.12516582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.2918735E+01 (-0.8087867E+00)
number of electron 325.9999849 magnetization
augmentation part 9.0993673 magnetization
Broyden mixing:
rms(total) = 0.82867E+00 rms(broyden)= 0.82715E+00
rms(prec ) = 0.87495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
1.4891 1.1430 0.5489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38716.97302619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99145659
PAW double counting = 30786.39954059 -30117.03271853
entropy T*S EENTRO = -0.02804427
eigenvalues EBANDS = -2639.22333273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21161534 eV
energy without entropy = -446.18357107 energy(sigma->0) = -446.20226725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5498192E+00 (-0.1277905E+01)
number of electron 325.9999854 magnetization
augmentation part 9.4063047 magnetization
Broyden mixing:
rms(total) = 0.46692E+00 rms(broyden)= 0.46431E+00
rms(prec ) = 0.54203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1436
2.1758 0.9662 0.9662 0.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38737.13644878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.78396251
PAW double counting = 33211.05798786 -32541.57402750
entropy T*S EENTRO = -0.00794364
eigenvalues EBANDS = -2621.53947425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.76143459 eV
energy without entropy = -446.75349095 energy(sigma->0) = -446.75878671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.7098138E+00 (-0.5709943E-01)
number of electron 325.9999849 magnetization
augmentation part 9.1842941 magnetization
Broyden mixing:
rms(total) = 0.39861E+00 rms(broyden)= 0.39618E+00
rms(prec ) = 0.44265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.2385 1.0935 1.0935 0.8228 0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38762.58537806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46283449
PAW double counting = 34909.97634706 -34240.74212800
entropy T*S EENTRO = -0.04228056
eigenvalues EBANDS = -2597.77552491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05162077 eV
energy without entropy = -446.00934021 energy(sigma->0) = -446.03752725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1642701E+00 (-0.3535303E+00)
number of electron 325.9999856 magnetization
augmentation part 9.3155520 magnetization
Broyden mixing:
rms(total) = 0.41414E+00 rms(broyden)= 0.41141E+00
rms(prec ) = 0.48188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
2.3231 1.4898 0.9470 0.9470 0.5933 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38768.52219913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87486666
PAW double counting = 34936.33473823 -34267.04667232
entropy T*S EENTRO = 0.01080144
eigenvalues EBANDS = -2592.52193493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21589084 eV
energy without entropy = -446.22669228 energy(sigma->0) = -446.21949132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2181707E+00 (-0.9073131E-01)
number of electron 325.9999851 magnetization
augmentation part 9.1524580 magnetization
Broyden mixing:
rms(total) = 0.23284E+00 rms(broyden)= 0.22981E+00
rms(prec ) = 0.26042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
2.4141 2.4141 0.9976 0.9976 0.9518 0.5434 0.3253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38767.11643698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09260546
PAW double counting = 34962.51407672 -34293.17371918
entropy T*S EENTRO = -0.06335684
eigenvalues EBANDS = -2593.90539851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99772011 eV
energy without entropy = -445.93436328 energy(sigma->0) = -445.97660117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1750592E-01 (-0.8014642E-01)
number of electron 325.9999854 magnetization
augmentation part 9.2957631 magnetization
Broyden mixing:
rms(total) = 0.24918E+00 rms(broyden)= 0.24771E+00
rms(prec ) = 0.29007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
2.4299 2.4299 0.9492 0.9492 0.8597 0.8597 0.5088 0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38763.42915983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82773931
PAW double counting = 34640.46449353 -33970.95144062
entropy T*S EENTRO = -0.04724001
eigenvalues EBANDS = -2597.53412763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01522604 eV
energy without entropy = -445.96798602 energy(sigma->0) = -445.99947937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3866720E-01 (-0.2981546E-01)
number of electron 325.9999852 magnetization
augmentation part 9.2224590 magnetization
Broyden mixing:
rms(total) = 0.61757E-01 rms(broyden)= 0.59083E-01
rms(prec ) = 0.67374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
2.3862 2.3862 1.4574 0.9569 0.9569 0.7798 0.7798 0.4818 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38763.15387348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93968170
PAW double counting = 34637.29914265 -33967.79748479
entropy T*S EENTRO = -0.07829751
eigenvalues EBANDS = -2597.84023662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97655884 eV
energy without entropy = -445.89826133 energy(sigma->0) = -445.95045967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4005397E-02 (-0.9786701E-03)
number of electron 325.9999852 magnetization
augmentation part 9.2260565 magnetization
Broyden mixing:
rms(total) = 0.15695E-01 rms(broyden)= 0.15688E-01
rms(prec ) = 0.19345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
2.8765 2.4481 1.3920 0.9432 0.9432 0.8896 0.8896 0.7505 0.4864 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38764.21251791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03129091
PAW double counting = 34650.24525660 -33980.75450625
entropy T*S EENTRO = -0.07949681
eigenvalues EBANDS = -2596.86509997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98056423 eV
energy without entropy = -445.90106742 energy(sigma->0) = -445.95406530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1775259E-02 (-0.2429241E-03)
number of electron 325.9999852 magnetization
augmentation part 9.2286209 magnetization
Broyden mixing:
rms(total) = 0.93452E-02 rms(broyden)= 0.93416E-02
rms(prec ) = 0.12418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
2.9778 2.4410 1.9216 0.9095 0.9095 1.0020 1.0020 0.7335 0.7335 0.4837
0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38763.34961266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01817997
PAW double counting = 34594.90628213 -33925.38924793
entropy T*S EENTRO = -0.07960822
eigenvalues EBANDS = -2597.74284198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98233949 eV
energy without entropy = -445.90273128 energy(sigma->0) = -445.95580342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.3763078E-02 (-0.1075411E-02)
number of electron 325.9999853 magnetization
augmentation part 9.2440451 magnetization
Broyden mixing:
rms(total) = 0.53043E-01 rms(broyden)= 0.52860E-01
rms(prec ) = 0.61862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
3.3463 2.2731 2.2731 0.9262 0.9262 0.9891 0.9891 0.9139 0.7256 0.7256
0.4826 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38763.33194113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02834239
PAW double counting = 34586.39363830 -33916.88393968
entropy T*S EENTRO = -0.07743729
eigenvalues EBANDS = -2597.76927437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98610257 eV
energy without entropy = -445.90866528 energy(sigma->0) = -445.96029014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1305253E-02 (-0.2702452E-02)
number of electron 325.9999852 magnetization
augmentation part 9.2167033 magnetization
Broyden mixing:
rms(total) = 0.46405E-01 rms(broyden)= 0.45935E-01
rms(prec ) = 0.53120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
3.4711 2.4503 2.4503 1.4343 0.9210 0.9210 0.9960 0.9960 0.7360 0.7360
0.3116 0.5016 0.4570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38763.01088273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05459077
PAW double counting = 34598.13195563 -33928.62888871
entropy T*S EENTRO = -0.07931088
eigenvalues EBANDS = -2598.10938111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98740782 eV
energy without entropy = -445.90809695 energy(sigma->0) = -445.96097087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1595330E-02 (-0.9955301E-04)
number of electron 325.9999852 magnetization
augmentation part 9.2217107 magnetization
Broyden mixing:
rms(total) = 0.28864E-01 rms(broyden)= 0.28864E-01
rms(prec ) = 0.33275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
3.4534 2.5618 2.5618 1.7938 0.8980 0.8980 0.9532 0.9532 0.7505 0.7505
0.3116 0.4823 0.5849 0.5849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38762.55463870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03912171
PAW double counting = 34597.19676426 -33927.69197527
entropy T*S EENTRO = -0.07930344
eigenvalues EBANDS = -2598.55348093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98900315 eV
energy without entropy = -445.90969972 energy(sigma->0) = -445.96256867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7010213E-03 (-0.4945856E-04)
number of electron 325.9999852 magnetization
augmentation part 9.2274589 magnetization
Broyden mixing:
rms(total) = 0.12104E-01 rms(broyden)= 0.12045E-01
rms(prec ) = 0.13951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
3.9645 2.7686 2.4441 1.7468 0.9285 0.9285 0.9309 0.9309 0.8370 0.8370
0.3116 0.6856 0.6856 0.4723 0.5085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38762.31131699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02849776
PAW double counting = 34594.07891871 -33924.57213957
entropy T*S EENTRO = -0.07943698
eigenvalues EBANDS = -2598.78873632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98970418 eV
energy without entropy = -445.91026720 energy(sigma->0) = -445.96322518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8603223E-03 (-0.5004701E-04)
number of electron 325.9999852 magnetization
augmentation part 9.2315532 magnetization
Broyden mixing:
rms(total) = 0.58430E-02 rms(broyden)= 0.56511E-02
rms(prec ) = 0.65702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
4.8567 2.9595 2.4079 1.7610 0.9234 0.9234 1.0604 1.0604 1.0580 0.7506
0.7506 0.7408 0.7408 0.3116 0.5142 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38762.22871291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02855458
PAW double counting = 34594.16536164 -33924.65846030
entropy T*S EENTRO = -0.07935105
eigenvalues EBANDS = -2598.87246567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99056450 eV
energy without entropy = -445.91121345 energy(sigma->0) = -445.96411415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6894054E-03 (-0.2113324E-04)
number of electron 325.9999852 magnetization
augmentation part 9.2338313 magnetization
Broyden mixing:
rms(total) = 0.13297E-01 rms(broyden)= 0.13270E-01
rms(prec ) = 0.15277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
5.3948 2.9166 2.2912 1.8044 1.6724 0.9281 0.9281 0.9014 0.9014 0.9540
0.9540 0.3116 0.7056 0.7056 0.6713 0.4761 0.5197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38762.11329080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02638791
PAW double counting = 34596.34922085 -33926.84157000
entropy T*S EENTRO = -0.07925006
eigenvalues EBANDS = -2598.98726101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99125390 eV
energy without entropy = -445.91200385 energy(sigma->0) = -445.96483722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1157627E-03 (-0.1397777E-04)
number of electron 325.9999852 magnetization
augmentation part 9.2319504 magnetization
Broyden mixing:
rms(total) = 0.56051E-02 rms(broyden)= 0.55909E-02
rms(prec ) = 0.64211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
5.8875 2.9729 2.4716 1.9414 1.6232 1.0990 1.0990 0.8675 0.8675 0.9064
0.9064 0.8611 0.7923 0.7923 0.3116 0.6956 0.4755 0.5164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38762.05452116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02687887
PAW double counting = 34596.45949514 -33926.95287585
entropy T*S EENTRO = -0.07938021
eigenvalues EBANDS = -2599.04547566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99136967 eV
energy without entropy = -445.91198946 energy(sigma->0) = -445.96490960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2018039E-03 (-0.1033560E-04)
number of electron 325.9999852 magnetization
augmentation part 9.2303619 magnetization
Broyden mixing:
rms(total) = 0.13646E-02 rms(broyden)= 0.12586E-02
rms(prec ) = 0.13931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
6.6236 2.7341 2.6175 2.6175 1.4809 1.0245 1.0245 0.9841 0.9841 0.8627
0.8627 0.9268 0.9268 0.3116 0.7456 0.7456 0.7152 0.4755 0.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38762.01954006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02813993
PAW double counting = 34599.00119040 -33929.49563796
entropy T*S EENTRO = -0.07942455
eigenvalues EBANDS = -2599.08080843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99157147 eV
energy without entropy = -445.91214692 energy(sigma->0) = -445.96509662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1125694E-03 (-0.2409084E-05)
number of electron 325.9999852 magnetization
augmentation part 9.2294093 magnetization
Broyden mixing:
rms(total) = 0.41273E-02 rms(broyden)= 0.41120E-02
rms(prec ) = 0.47649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
7.0668 3.1768 2.5328 2.5328 1.0800 1.0800 1.3231 1.0563 1.0563 1.0649
0.9073 0.9073 0.8270 0.8270 0.3116 0.7539 0.7539 0.6881 0.4756 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38761.99486628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02881742
PAW double counting = 34598.55258367 -33929.04641818
entropy T*S EENTRO = -0.07946316
eigenvalues EBANDS = -2599.10684672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99168404 eV
energy without entropy = -445.91222088 energy(sigma->0) = -445.96519632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4416041E-04 (-0.2131199E-05)
number of electron 325.9999852 magnetization
augmentation part 9.2301861 magnetization
Broyden mixing:
rms(total) = 0.65650E-03 rms(broyden)= 0.62520E-03
rms(prec ) = 0.72413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
7.1298 3.2403 2.4907 2.4907 1.0949 1.0949 1.3114 1.2575 1.2575 0.9728
0.9728 0.8841 0.8841 0.3116 0.9041 0.7473 0.7473 0.7115 0.7115 0.4756
0.5180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38761.99647813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02890163
PAW double counting = 34599.07945497 -33929.57336352
entropy T*S EENTRO = -0.07942742
eigenvalues EBANDS = -2599.10532494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99172820 eV
energy without entropy = -445.91230078 energy(sigma->0) = -445.96525239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2994890E-04 (-0.3838981E-06)
number of electron 325.9999852 magnetization
augmentation part 9.2301996 magnetization
Broyden mixing:
rms(total) = 0.34928E-03 rms(broyden)= 0.34483E-03
rms(prec ) = 0.41631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
7.5419 3.3770 2.6824 2.6824 1.8562 1.6381 1.1552 1.1552 1.0470 1.0470
0.8864 0.8864 0.9661 0.9661 0.3116 0.7595 0.7595 0.7993 0.7244 0.7244
0.4756 0.5180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38761.99712497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02944006
PAW double counting = 34598.85949133 -33929.35375711
entropy T*S EENTRO = -0.07943119
eigenvalues EBANDS = -2599.10488549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99175815 eV
energy without entropy = -445.91232696 energy(sigma->0) = -445.96528109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3740689E-04 (-0.3067384E-06)
number of electron 325.9999852 magnetization
augmentation part 9.2303640 magnetization
Broyden mixing:
rms(total) = 0.51053E-03 rms(broyden)= 0.50555E-03
rms(prec ) = 0.58201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
7.6314 4.0736 2.7874 2.3897 2.3897 1.3953 1.1344 1.1344 1.1654 1.1654
0.9412 0.9412 0.8926 0.8926 0.3116 0.9116 0.7542 0.7542 0.8366 0.7320
0.7320 0.4756 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38761.98370453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02917671
PAW double counting = 34598.17854671 -33928.67298930
entropy T*S EENTRO = -0.07941798
eigenvalues EBANDS = -2599.11791638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99179556 eV
energy without entropy = -445.91237758 energy(sigma->0) = -445.96532290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1051980E-04 (-0.1756972E-06)
number of electron 325.9999852 magnetization
augmentation part 9.2301353 magnetization
Broyden mixing:
rms(total) = 0.50037E-03 rms(broyden)= 0.49671E-03
rms(prec ) = 0.57598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
7.7173 4.1471 2.6099 2.5949 2.5949 1.1476 1.1476 1.3082 1.3082 1.1773
1.1773 0.9946 0.9946 0.8739 0.8739 0.3116 0.7561 0.7561 0.8338 0.8338
0.7085 0.7085 0.5181 0.4756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38761.96977765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02892020
PAW double counting = 34598.26242308 -33928.75671273
entropy T*S EENTRO = -0.07943087
eigenvalues EBANDS = -2599.13173730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99180607 eV
energy without entropy = -445.91237521 energy(sigma->0) = -445.96532912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4798330E-05 (-0.4562069E-07)
number of electron 325.9999852 magnetization
augmentation part 9.2301353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.77263500
-Hartree energ DENC = -38761.96032111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02860059
PAW double counting = 34598.04224043 -33928.53626167
entropy T*S EENTRO = -0.07942882
eigenvalues EBANDS = -2599.14114950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99181087 eV
energy without entropy = -445.91238206 energy(sigma->0) = -445.96533460
--------------------------------------------------------------------------------------------------------
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 -89.9435 2 -89.9461 3 -89.9371 4 -89.9303 5 -90.0798
6 -90.1053 7 -89.8207 8 -90.2848 9 -89.8149 10 -90.2767
11 -89.7494 12 -89.9040 13 -89.9432 14 -89.9316 15 -90.0226
16 -90.2466 17 -90.1788 18 -89.9271 19 -90.2712 20 -89.9802
21 -90.2861 22 -89.9393 23 -89.9521 24 -89.9412 25 -89.9188
26 -90.0105 27 -90.1653 28 -89.8125 29 -90.2865 30 -89.8395
31 -90.2793 32 -89.9068 33 -89.9492 34 -89.9180 35 -89.9943
36 -90.2100 37 -90.3152 38 -89.9192 39 -90.2684 40 -89.9844
41 -90.2832 42 -90.0222 43 -76.0768 44 -76.8619 45 -77.0567
46 -77.0570 47 -76.8144 48 -76.2358 49 -77.0569 50 -77.0646
51 -76.3822 52 -76.8460 53 -77.0481 54 -77.0564 55 -76.8439
56 -76.5350 57 -77.0602 58 -77.0529 59 -40.0340 60 -40.3651
61 -40.3930 62 -39.9460 63 -39.2047 64 -40.3930 65 -40.3682
66 -39.9020 67 -40.0129 68 -40.3774 69 -40.3900 70 -39.9138
71 -40.3908 72 -40.3613 73 -37.6371 74 -67.8365 75 -80.1945
76 -79.4279 77 -80.2481 78 -79.5990 79 -77.8084 80 -79.1255
E-fermi : -0.9605 XC(G=0): -5.5318 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6389 2.00000
2 -24.1373 2.00000
3 -23.9889 2.00000
4 -23.2961 2.00000
5 -22.9029 2.00000
6 -22.1136 2.00000
7 -21.7957 2.00000
8 -21.7525 2.00000
9 -21.6917 2.00000
10 -21.2669 2.00000
11 -21.2653 2.00000
12 -21.2637 2.00000
13 -21.2591 2.00000
14 -21.1077 2.00000
15 -21.0566 2.00000
16 -20.8277 2.00000
17 -20.7676 2.00000
18 -20.6298 2.00000
19 -20.5386 2.00000
20 -20.4862 2.00000
21 -20.3285 2.00000
22 -20.0608 2.00000
23 -14.7991 2.00000
24 -12.4467 2.00000
25 -11.7513 2.00000
26 -11.4414 2.00000
27 -11.3757 2.00000
28 -11.0032 2.00000
29 -10.9501 2.00000
30 -10.8222 2.00000
31 -10.6322 2.00000
32 -10.4932 2.00000
33 -10.4809 2.00000
34 -10.3698 2.00000
35 -10.3638 2.00000
36 -10.2257 2.00000
37 -10.1842 2.00000
38 -10.1360 2.00000
39 -10.1161 2.00000
40 -10.0702 2.00000
41 -9.7472 2.00000
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44 -9.6284 2.00000
45 -9.5637 2.00000
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50 -8.9082 2.00000
51 -8.8978 2.00000
52 -8.7486 2.00000
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55 -8.3592 2.00000
56 -8.1601 2.00000
57 -7.9334 2.00000
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60 -7.7728 2.00000
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62 -7.6321 2.00000
63 -7.4769 2.00000
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65 -7.1915 2.00000
66 -7.0834 2.00000
67 -7.0311 2.00000
68 -6.9912 2.00000
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70 -6.9173 2.00000
71 -6.8380 2.00000
72 -6.6921 2.00000
73 -6.5794 2.00000
74 -6.5200 2.00000
75 -6.3547 2.00000
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78 -6.2185 2.00000
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80 -5.9304 2.00000
81 -5.9018 2.00000
82 -5.8863 2.00000
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84 -5.7795 2.00000
85 -5.6593 2.00000
86 -5.6076 2.00000
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88 -5.5110 2.00000
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90 -5.1900 2.00000
91 -5.1327 2.00000
92 -5.0918 2.00000
93 -5.0836 2.00000
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95 -5.0462 2.00000
96 -4.9500 2.00000
97 -4.9236 2.00000
98 -4.8450 2.00000
99 -4.8157 2.00000
100 -4.7990 2.00000
101 -4.7843 2.00000
102 -4.7260 2.00000
103 -4.7242 2.00000
104 -4.6735 2.00000
105 -4.6709 2.00000
106 -4.6169 2.00000
107 -4.5587 2.00000
108 -4.5193 2.00000
109 -4.5043 2.00000
110 -4.4773 2.00000
111 -4.4437 2.00000
112 -4.3090 2.00000
113 -4.2748 2.00000
114 -4.2081 2.00000
115 -4.2050 2.00000
116 -4.1886 2.00000
117 -4.1264 2.00000
118 -4.1114 2.00000
119 -4.0604 2.00000
120 -3.9853 2.00000
121 -3.9399 2.00000
122 -3.8684 2.00000
123 -3.8288 2.00000
124 -3.7934 2.00000
125 -3.7380 2.00000
126 -3.6841 2.00000
127 -3.6189 2.00000
128 -3.6069 2.00000
129 -3.5719 2.00000
130 -3.5705 2.00000
131 -3.5346 2.00000
132 -3.4793 2.00000
133 -3.3572 2.00000
134 -3.2931 2.00000
135 -3.2403 2.00000
136 -3.2211 2.00000
137 -2.9130 2.00000
138 -2.6920 2.00000
139 -2.6795 2.00000
140 -2.6202 2.00000
141 -2.5110 2.00000
142 -2.4345 2.00000
143 -2.4181 2.00000
144 -2.3865 2.00000
145 -2.3793 2.00000
146 -2.3240 2.00000
147 -2.3134 2.00000
148 -2.2996 2.00000
149 -2.2697 2.00000
150 -2.1597 2.00000
151 -2.0849 2.00000
152 -2.0505 2.00000
153 -2.0360 2.00000
154 -2.0213 2.00000
155 -1.9884 2.00000
156 -1.9146 2.00000
157 -1.8550 2.00000
158 -1.7317 2.00000
159 -1.6503 2.00001
160 -1.5264 2.00047
161 -1.0896 1.87887
162 -1.0024 1.34610
163 -0.9841 1.19816
164 -0.6597 -0.05496
165 0.2246 -0.00000
166 0.5485 -0.00000
167 0.5540 -0.00000
168 0.6154 -0.00000
169 0.6165 -0.00000
170 0.6235 -0.00000
171 0.8051 -0.00000
172 0.8393 -0.00000
173 0.8837 -0.00000
174 0.8962 -0.00000
175 0.9888 -0.00000
176 1.0899 -0.00000
177 1.1441 -0.00000
178 1.2784 -0.00000
179 1.5296 -0.00000
180 1.5363 -0.00000
181 1.6268 -0.00000
182 1.6423 -0.00000
183 1.9750 -0.00000
184 1.9896 -0.00000
185 2.0466 -0.00000
186 2.1279 -0.00000
187 2.1840 -0.00000
188 2.2290 -0.00000
189 2.3152 -0.00000
190 2.3486 -0.00000
191 2.3772 -0.00000
192 2.3975 -0.00000
193 2.4473 -0.00000
194 2.4875 -0.00000
195 2.5398 -0.00000
196 2.7078 -0.00000
197 2.7204 -0.00000
198 2.7619 -0.00000
199 2.9113 -0.00000
200 2.9906 -0.00000
201 3.0807 -0.00000
202 3.0963 -0.00000
203 3.1040 -0.00000
204 3.1401 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6381 2.00000
2 -24.1364 2.00000
3 -23.9885 2.00000
4 -23.2970 2.00000
5 -22.9012 2.00000
6 -22.1126 2.00000
7 -21.6399 2.00000
8 -21.6365 2.00000
9 -21.6064 2.00000
10 -21.6037 2.00000
11 -21.5237 2.00000
12 -21.5015 2.00000
13 -20.9482 2.00000
14 -20.9457 2.00000
15 -20.9093 2.00000
16 -20.9056 2.00000
17 -20.6730 2.00000
18 -20.6622 2.00000
19 -20.6265 2.00000
20 -20.5176 2.00000
21 -20.3316 2.00000
22 -20.0609 2.00000
23 -14.7980 2.00000
24 -11.9149 2.00000
25 -11.9147 2.00000
26 -11.2725 2.00000
27 -11.2596 2.00000
28 -11.0294 2.00000
29 -11.0236 2.00000
30 -10.9094 2.00000
31 -10.9088 2.00000
32 -10.7200 2.00000
33 -10.7029 2.00000
34 -10.5904 2.00000
35 -10.5572 2.00000
36 -10.3820 2.00000
37 -10.3741 2.00000
38 -10.3379 2.00000
39 -10.3293 2.00000
40 -9.7837 2.00000
41 -9.7587 2.00000
42 -9.6482 2.00000
43 -9.6389 2.00000
44 -9.5883 2.00000
45 -9.4831 2.00000
46 -9.4774 2.00000
47 -9.4224 2.00000
48 -9.3592 2.00000
49 -9.2499 2.00000
50 -8.7500 2.00000
51 -8.7095 2.00000
52 -8.5824 2.00000
53 -8.5509 2.00000
54 -8.5311 2.00000
55 -8.4445 2.00000
56 -8.2715 2.00000
57 -8.1141 2.00000
58 -7.7129 2.00000
59 -7.6518 2.00000
60 -7.6247 2.00000
61 -7.6067 2.00000
62 -7.5221 2.00000
63 -7.4136 2.00000
64 -7.2616 2.00000
65 -7.0174 2.00000
66 -6.9505 2.00000
67 -6.8307 2.00000
68 -6.7644 2.00000
69 -6.7303 2.00000
70 -6.5642 2.00000
71 -6.5091 2.00000
72 -6.4080 2.00000
73 -6.2596 2.00000
74 -6.1642 2.00000
75 -6.1191 2.00000
76 -6.0359 2.00000
77 -6.0296 2.00000
78 -5.9947 2.00000
79 -5.8899 2.00000
80 -5.8579 2.00000
81 -5.8424 2.00000
82 -5.7051 2.00000
83 -5.6438 2.00000
84 -5.5448 2.00000
85 -5.5417 2.00000
86 -5.4616 2.00000
87 -5.4559 2.00000
88 -5.4316 2.00000
89 -5.3603 2.00000
90 -5.3107 2.00000
91 -5.2978 2.00000
92 -5.2478 2.00000
93 -5.1869 2.00000
94 -5.1336 2.00000
95 -5.1117 2.00000
96 -5.0578 2.00000
97 -5.0209 2.00000
98 -5.0124 2.00000
99 -4.9734 2.00000
100 -4.9533 2.00000
101 -4.8523 2.00000
102 -4.8065 2.00000
103 -4.7655 2.00000
104 -4.7336 2.00000
105 -4.6331 2.00000
106 -4.6054 2.00000
107 -4.5908 2.00000
108 -4.5704 2.00000
109 -4.5266 2.00000
110 -4.4708 2.00000
111 -4.4379 2.00000
112 -4.4028 2.00000
113 -4.3712 2.00000
114 -4.3159 2.00000
115 -4.2683 2.00000
116 -4.2181 2.00000
117 -4.1951 2.00000
118 -4.1401 2.00000
119 -4.1131 2.00000
120 -4.0432 2.00000
121 -4.0130 2.00000
122 -3.9874 2.00000
123 -3.9427 2.00000
124 -3.9177 2.00000
125 -3.8780 2.00000
126 -3.8328 2.00000
127 -3.7761 2.00000
128 -3.7475 2.00000
129 -3.6933 2.00000
130 -3.6058 2.00000
131 -3.4464 2.00000
132 -3.4168 2.00000
133 -3.3768 2.00000
134 -3.3694 2.00000
135 -3.3106 2.00000
136 -3.2948 2.00000
137 -3.2413 2.00000
138 -3.1739 2.00000
139 -3.1345 2.00000
140 -3.1108 2.00000
141 -3.0628 2.00000
142 -2.9943 2.00000
143 -2.9606 2.00000
144 -2.8834 2.00000
145 -2.6419 2.00000
146 -2.5492 2.00000
147 -2.4203 2.00000
148 -2.4167 2.00000
149 -2.3055 2.00000
150 -2.2915 2.00000
151 -2.2226 2.00000
152 -2.2184 2.00000
153 -2.1256 2.00000
154 -2.1155 2.00000
155 -2.0274 2.00000
156 -1.9922 2.00000
157 -1.9846 2.00000
158 -1.9502 2.00000
159 -1.8966 2.00000
160 -1.8642 2.00000
161 -1.8066 2.00000
162 -1.7344 2.00000
163 -1.6501 2.00001
164 -0.9914 1.25839
165 0.3033 -0.00000
166 0.3191 -0.00000
167 0.7587 -0.00000
168 0.7668 -0.00000
169 1.4316 -0.00000
170 1.4811 -0.00000
171 1.5390 -0.00000
172 1.5537 -0.00000
173 1.5660 -0.00000
174 1.5861 -0.00000
175 1.6958 -0.00000
176 1.7075 -0.00000
177 1.8766 -0.00000
178 1.9079 -0.00000
179 2.1176 -0.00000
180 2.1447 -0.00000
181 2.1556 -0.00000
182 2.1740 -0.00000
183 2.2740 -0.00000
184 2.2813 -0.00000
185 2.2899 -0.00000
186 2.3170 -0.00000
187 2.3384 -0.00000
188 2.3604 -0.00000
189 2.5013 -0.00000
190 2.5284 -0.00000
191 2.5504 -0.00000
192 2.5809 -0.00000
193 2.7203 -0.00000
194 2.7579 -0.00000
195 3.2204 -0.00000
196 3.2326 -0.00000
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198 3.3558 -0.00000
199 3.4008 -0.00000
200 3.4100 -0.00000
201 3.4632 -0.00000
202 3.4675 -0.00000
203 3.5459 -0.00000
204 3.5848 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6384 2.00000
2 -24.1369 2.00000
3 -23.9885 2.00000
4 -23.2957 2.00000
5 -22.9023 2.00000
6 -22.1130 2.00000
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138 -2.9461 2.00000
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140 -2.8220 2.00000
141 -2.7675 2.00000
142 -2.7605 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30249.29303-36033.64291 29857.05661 61.88110 44.41390 -0.07555
Hartree 34660.84188-29660.70642 33761.85605 15.22455 59.84409 14.44630
E(xc) -1328.12664 -1329.74276 -1327.46742 0.29381 -0.19831 -0.25065
Local -69168.56046 61428.97204-67841.19453 -74.63721 -112.69878 -22.44552
n-local 888.44775 908.13953 908.35307 -1.10186 0.40771 4.06159
augment -22.27439 -20.92673 -24.07411 -0.29355 0.47071 0.85469
Kinetic 4567.97576 4544.72282 4502.73999 -2.36731 8.06923 2.54033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8464168 -18.6277788 -18.1736797 -1.0004609 0.3085564 -0.8688237
in kB -5.9770644 -14.1898445 -13.8439313 -0.7621083 0.2350450 -0.6618327
external PRESSURE = -11.3369467 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.402E+02 -.875E+02 0.308E+02 -.453E+02 0.886E+02 -.352E+02 0.512E+01 -.104E+01 0.438E+01 0.408E-04 0.399E-03 0.297E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.800E+00 -.469E+01 0.206E-05 -.135E-03 -.522E-05
-.417E+02 0.111E+03 0.313E+02 0.470E+02 -.112E+03 -.360E+02 -.531E+01 0.874E+00 0.470E+01 0.306E-04 -.246E-03 -.362E-04
0.403E+02 -.863E+02 -.276E+02 -.453E+02 0.874E+02 0.320E+02 0.500E+01 -.111E+01 -.430E+01 0.216E-04 0.427E-03 -.821E-05
0.860E+01 -.966E+02 0.155E+02 -.840E+01 0.100E+03 -.210E+02 -.114E+00 -.378E+01 0.560E+01 0.363E-03 0.788E-03 -.241E-03
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.893E+00 -.470E+01 -.277E-05 -.242E-03 0.935E-05
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.919E+00 0.463E+01 0.120E-04 -.138E-03 0.389E-05
-.211E+02 -.128E+03 0.275E+02 0.254E+02 0.135E+03 -.281E+02 -.430E+01 -.655E+01 0.620E+00 0.688E-05 0.595E-03 0.196E-03
0.389E+02 -.850E+02 0.296E+02 -.442E+02 0.860E+02 -.339E+02 0.526E+01 -.103E+01 0.427E+01 0.401E-05 0.432E-03 0.210E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.868E+00 -.468E+01 0.191E-04 -.142E-03 0.784E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 0.747E-06 -.246E-03 -.183E-04
0.322E+02 -.862E+02 -.307E+02 -.371E+02 0.873E+02 0.350E+02 0.482E+01 -.104E+01 -.430E+01 -.658E-05 0.411E-03 -.264E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.470E+01 0.179E-04 -.248E-03 0.257E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.528E+01 0.871E+00 0.466E+01 -.548E-06 -.137E-03 0.599E-05
0.642E+01 -.503E+02 -.252E+01 -.668E+01 0.427E+02 0.223E+01 0.215E+00 0.731E+01 0.237E+00 0.570E-04 -.128E-02 -.666E-04
0.302E+02 -.595E+03 -.610E+02 -.360E+02 0.609E+03 0.613E+02 0.579E+01 -.140E+02 -.290E+00 0.179E-03 0.191E-03 0.697E-03
-.209E+03 -.823E+03 -.474E+02 0.253E+03 0.838E+03 0.379E+02 -.441E+02 -.152E+02 0.949E+01 -.371E-02 0.218E-02 -.222E-02
0.125E+03 -.867E+03 0.334E+03 -.143E+03 0.885E+03 -.370E+03 0.180E+02 -.182E+02 0.367E+02 0.175E-02 0.147E-02 0.383E-02
0.381E+02 -.803E+03 -.320E+03 -.474E+02 0.816E+03 0.364E+03 0.935E+01 -.131E+02 -.443E+02 -.147E-02 0.200E-02 -.514E-02
0.189E+03 -.749E+03 -.296E+02 -.211E+03 0.759E+03 0.358E+02 0.218E+02 -.996E+01 -.606E+01 0.422E-02 0.386E-02 0.225E-02
0.945E+01 -.814E+03 -.216E+02 -.836E+01 0.862E+03 0.230E+02 -.108E+01 -.477E+02 -.136E+01 0.681E-04 -.480E-02 -.198E-03
-.237E+03 -.702E+03 0.230E+03 0.270E+03 0.705E+03 -.246E+03 -.328E+02 -.323E+01 0.153E+02 -.159E-02 0.410E-02 0.628E-02
-----------------------------------------------------------------------------------------------
-.749E+02 0.730E+02 0.350E+02 -.568E-13 0.568E-12 0.000E+00 0.749E+02 -.730E+02 -.350E+02 -.535E-03 0.485E-01 0.544E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51134 7.79723 0.67893 0.000308 0.013867 0.004219
6.51508 9.75607 4.81734 -0.003699 0.014032 -0.001847
0.76350 7.79016 2.08904 0.000949 0.011557 0.000409
0.76674 9.71474 3.44831 -0.014163 -0.002963 0.005823
6.60163 13.73773 4.76124 -0.030932 -0.009754 0.001652
0.80196 13.62452 3.30259 0.070417 0.010276 0.016676
6.50933 11.62106 0.71254 -0.009253 0.003371 0.000189
6.48221 5.82252 4.79350 -0.001916 -0.007273 -0.005885
0.76692 11.61741 2.09292 -0.002867 -0.024687 -0.036985
0.73323 5.80316 3.39966 0.003748 -0.000550 0.002822
2.71110 16.69945 5.60390 -0.054081 0.008119 0.055217
6.51439 7.80364 6.12508 0.000866 0.001743 0.002855
6.51448 9.73616 10.16968 0.003057 0.008721 -0.010378
0.76711 7.84030 7.52633 -0.003768 -0.008478 -0.008547
0.77262 9.83385 8.80300 -0.001853 -0.005538 0.009917
6.52795 13.61925 10.30892 0.027621 0.018608 -0.011961
0.79213 13.76778 8.89608 0.007499 -0.088352 0.010678
6.52271 11.75900 6.07764 0.006963 -0.013029 -0.005005
6.48335 5.80525 10.21524 0.001407 -0.002246 -0.001985
0.77706 11.82647 7.48508 -0.009438 0.006174 0.009294
0.73805 5.83626 8.83139 -0.000943 0.002258 -0.000021
2.67820 7.79692 0.67943 0.005105 0.000545 0.008274
2.68225 9.76327 4.81660 0.007945 -0.028022 -0.043862
4.59426 7.80147 2.08807 0.004373 0.010648 -0.000918
4.59918 9.72517 3.45196 0.020752 0.008581 -0.011759
2.71238 13.70969 4.71483 0.018801 -0.005624 0.020828
4.67149 13.70457 3.36106 -0.059369 0.050584 0.024188
2.70683 11.61694 0.74123 0.020563 -0.019532 0.017228
2.64826 5.82160 4.79168 0.002687 -0.008817 -0.010761
4.62293 11.66231 2.14121 -0.000373 0.004527 0.006754
4.56555 5.81365 3.40164 0.003581 0.006181 -0.002016
2.67594 7.80713 6.11651 0.001122 -0.032250 0.024293
2.68655 9.74086 10.18186 0.006843 0.003211 -0.012250
4.59192 7.81832 7.51605 0.008260 0.009027 0.001050
4.59701 9.79762 8.80256 0.012466 -0.004261 0.006305
2.70935 13.59934 10.33510 -0.008569 0.006017 0.016901
4.60001 13.71664 8.87910 -0.014794 0.063848 -0.025203
2.69240 11.75917 6.07516 0.005508 0.025895 0.003106
2.65321 5.80493 10.21707 0.003281 -0.009499 -0.004336
4.60434 11.78019 7.48930 0.019406 -0.004278 -0.004837
4.56714 5.82356 8.82797 0.001165 -0.000027 0.002088
4.50049 16.79255 8.08729 -0.045699 0.028929 -0.056002
2.60925 14.99746 5.68745 -0.020061 -0.041129 -0.082966
0.86458 14.93239 2.25771 -0.015661 0.004574 -0.000426
2.56628 4.51657 5.85745 -0.003373 0.008277 0.002363
0.64849 4.49315 2.34009 0.001352 0.004699 0.006084
2.78923 14.92237 0.51039 0.001790 0.010103 0.010054
0.84968 15.30678 8.44763 -0.014997 0.183115 -0.207719
2.56608 4.50054 0.44538 -0.001129 -0.001597 -0.001408
0.65106 4.55566 7.73714 0.000097 0.007101 0.004335
6.70910 14.95883 5.84111 -0.001124 -0.011398 0.010188
4.73112 14.97252 2.26988 -0.005694 -0.014896 0.002580
6.39616 4.51878 5.86070 0.000338 0.001228 -0.003533
4.48298 4.50583 2.33910 0.000350 0.002332 0.006803
6.59916 14.94412 0.48420 0.002279 0.007317 -0.008155
4.53792 15.12551 8.07205 0.037916 0.018873 0.015306
6.39775 4.50026 0.44313 0.001609 0.002119 -0.005963
4.48205 4.53598 7.74192 -0.000160 0.004163 0.004822
0.09290 15.04840 1.61509 0.000860 0.012403 -0.013364
7.15578 4.43793 6.51358 0.003444 -0.003729 0.002749
1.40707 4.40266 1.68864 0.003732 -0.000086 -0.000248
2.01879 15.04956 1.15703 -0.013818 0.000848 0.005621
0.87130 15.84413 7.59085 0.089923 -0.054009 0.082368
7.15654 4.40688 1.09404 0.002132 -0.001710 0.001312
1.41395 4.45739 7.09012 0.004181 0.003658 -0.001825
7.26143 15.77054 5.73355 0.000613 0.009136 0.035644
3.94317 15.08617 1.64761 0.023021 -0.005469 -0.005791
3.32596 4.42655 6.50837 0.004634 0.006656 0.003079
5.24160 4.41497 1.68751 0.001298 -0.003012 0.000092
5.83699 15.06330 1.14729 0.006196 -0.005912 0.008590
3.32479 4.41075 1.09688 0.003445 -0.002381 0.002422
5.24301 4.44479 7.09154 0.004521 -0.001049 0.000923
3.32520 19.10054 7.11068 -0.040898 -0.288324 -0.056058
3.37111 17.44446 7.01824 0.051213 -0.008855 0.026034
5.99712 17.26091 7.78028 -0.109564 -0.011656 0.038948
2.03424 17.31704 4.26539 0.029993 0.006347 0.122293
4.19671 17.18769 9.61003 0.009977 -0.001381 -0.098503
1.07359 16.73865 6.33431 0.014803 -0.064919 0.066772
3.34961 20.06781 7.14209 0.001001 0.387962 0.049695
4.24576 16.71075 4.89224 -0.077216 -0.200937 -0.019325
-----------------------------------------------------------------------------------
total drift: 0.028870 -0.014800 0.046839
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9918108733 eV
energy without entropy= -445.9123820553 energy(sigma->0) = -445.96533460
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.705
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.173 1.798
6 0.714 0.919 0.154 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.940 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.888 0.452 1.936
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.917 0.060 1.700
16 0.719 0.903 0.153 1.775
17 0.709 0.908 0.187 1.804
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.725 0.923 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.706 0.923 0.183 1.813
27 0.715 0.903 0.152 1.769
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.719 0.907 0.154 1.780
37 0.707 0.904 0.176 1.787
38 0.727 0.921 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.629 0.946 0.476 2.051
43 1.244 2.951 0.006 4.202
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.952 0.008 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.130 0.006 0.000 0.136
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.001 0.142
74 1.008 2.074 0.006 3.088
75 1.475 3.747 0.006 5.227
76 1.473 3.750 0.005 5.228
77 1.474 3.748 0.006 5.228
78 1.471 3.739 0.003 5.213
79 1.471 3.747 0.007 5.225
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.81 110.32 5.03 177.16
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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): 789.508
User time (sec): 787.560
System time (sec): 1.948
Elapsed time (sec): 789.594
Maximum memory used (kb): 1583456.
Average memory used (kb): N/A
Minor page faults: 175310
Major page faults: 0
Voluntary context switches: 8376