iterations/neb0_image04_iter45_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 18:18:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.523- 76 1.59 78 1.64 43 1.66 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.849 0.538 0.948- 55 1.68 7 2.36 37 2.37 17 2.37
17 0.102 0.542 0.823- 48 1.63 36 2.36 16 2.37 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.37
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 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 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.596 0.540 0.824- 56 1.64 36 2.35 16 2.37 40 2.38
38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.465 0.693- 35 2.38 38 2.38 37 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.602 0.660 0.739- 77 1.61 75 1.61 56 1.66 74 1.67
43 0.354 0.593 0.521- 26 1.64 11 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.97 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.744- 37 1.64 42 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.030 0.622 0.735- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.436 0.746 0.655- 79 1.00
74 0.467 0.685 0.632- 42 1.67 11 1.68
75 0.805 0.675 0.721- 42 1.61
76 0.362 0.679 0.385- 11 1.59
77 0.557 0.680 0.877- 42 1.61
78 0.130 0.669 0.549- 11 1.64
79 0.414 0.784 0.679- 73 1.00
80 0.596 0.746 0.510-
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)
0.848317760 0.307060820 0.063023180
0.848852720 0.385119470 0.444738080
0.098297450 0.307003830 0.193012870
0.098581520 0.383141380 0.317895000
0.855687760 0.541196200 0.436819110
0.104051290 0.537534210 0.307605220
0.849798160 0.458703960 0.064417290
0.845020910 0.229287870 0.442184890
0.099707200 0.458457080 0.193236630
0.094880270 0.228540670 0.313909720
0.337324050 0.658467990 0.523126020
0.848741020 0.307663930 0.564505420
0.849052250 0.383527880 0.938993310
0.098800610 0.308139580 0.693768120
0.099462160 0.386419370 0.812290370
0.849474110 0.537744060 0.948367800
0.101619690 0.542305730 0.822578630
0.850049480 0.464017640 0.562728080
0.844973130 0.228474320 0.942728890
0.099179520 0.465393230 0.693557860
0.095082190 0.229318800 0.814894010
0.348319980 0.307056690 0.063034110
0.348637620 0.385407370 0.444681320
0.598301210 0.306996060 0.192914630
0.598889680 0.383127300 0.317920320
0.354398300 0.539796840 0.433786520
0.605548920 0.538300020 0.308324500
0.350111750 0.458225720 0.066148100
0.345006980 0.229102680 0.442004520
0.600621720 0.458789420 0.194031740
0.595068740 0.228627130 0.313941600
0.348536810 0.307658460 0.564189600
0.349369720 0.383599670 0.939435530
0.598514050 0.307912980 0.693556740
0.598987250 0.385892390 0.812282090
0.348936110 0.536723900 0.951315340
0.596318670 0.539887760 0.823583550
0.349020200 0.464343930 0.562775870
0.345047360 0.228440410 0.942782710
0.599405850 0.464512210 0.692528410
0.595012180 0.229216400 0.814800390
0.601876060 0.660254110 0.739297000
0.354455270 0.593074320 0.520603700
0.111446010 0.589569930 0.211727970
0.333963350 0.177882990 0.541216840
0.083645240 0.176889310 0.215932760
0.362556360 0.588585570 0.046849350
0.127687480 0.598589630 0.752648030
0.333766510 0.176927520 0.041115630
0.083964650 0.178529620 0.714479330
0.853850020 0.593764460 0.526225390
0.614369650 0.589758140 0.211251650
0.833787520 0.178117680 0.541489680
0.583945150 0.177019690 0.215874520
0.861619200 0.589506120 0.044946210
0.595486350 0.594844800 0.743501960
0.833884940 0.176967470 0.041049690
0.583867440 0.178337350 0.714691590
0.011584120 0.593487480 0.151266040
0.933119750 0.174686760 0.601570690
0.182710140 0.173266150 0.155855700
0.262365110 0.593836820 0.106258130
0.030149760 0.622076470 0.735449420
0.932906880 0.173364650 0.101187930
0.183441420 0.174906750 0.654563110
0.940577200 0.622258410 0.519524590
0.513054640 0.593952550 0.152188300
0.433200630 0.174386310 0.601338060
0.682938620 0.173408430 0.155738000
0.761749390 0.594232000 0.105119300
0.432822580 0.173343390 0.101213350
0.683264110 0.174821410 0.654674160
0.435908150 0.746046350 0.654857380
0.467489090 0.684751730 0.631731570
0.805089510 0.674661900 0.720506440
0.361607970 0.679152350 0.385413100
0.557300470 0.680244870 0.876597960
0.129513000 0.668605690 0.549412870
0.413976180 0.783527980 0.678816750
0.596096380 0.745661750 0.509649120
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)
0.84831776 0.30706082 0.06302318
0.84885272 0.38511947 0.44473808
0.09829745 0.30700383 0.19301287
0.09858152 0.38314138 0.31789500
0.85568776 0.54119620 0.43681911
0.10405129 0.53753421 0.30760522
0.84979816 0.45870396 0.06441729
0.84502091 0.22928787 0.44218489
0.09970720 0.45845708 0.19323663
0.09488027 0.22854067 0.31390972
0.33732405 0.65846799 0.52312602
0.84874102 0.30766393 0.56450542
0.84905225 0.38352788 0.93899331
0.09880061 0.30813958 0.69376812
0.09946216 0.38641937 0.81229037
0.84947411 0.53774406 0.94836780
0.10161969 0.54230573 0.82257863
0.85004948 0.46401764 0.56272808
0.84497313 0.22847432 0.94272889
0.09917952 0.46539323 0.69355786
0.09508219 0.22931880 0.81489401
0.34831998 0.30705669 0.06303411
0.34863762 0.38540737 0.44468132
0.59830121 0.30699606 0.19291463
0.59888968 0.38312730 0.31792032
0.35439830 0.53979684 0.43378652
0.60554892 0.53830002 0.30832450
0.35011175 0.45822572 0.06614810
0.34500698 0.22910268 0.44200452
0.60062172 0.45878942 0.19403174
0.59506874 0.22862713 0.31394160
0.34853681 0.30765846 0.56418960
0.34936972 0.38359967 0.93943553
0.59851405 0.30791298 0.69355674
0.59898725 0.38589239 0.81228209
0.34893611 0.53672390 0.95131534
0.59631867 0.53988776 0.82358355
0.34902020 0.46434393 0.56277587
0.34504736 0.22844041 0.94278271
0.59940585 0.46451221 0.69252841
0.59501218 0.22921640 0.81480039
0.60187606 0.66025411 0.73929700
0.35445527 0.59307432 0.52060370
0.11144601 0.58956993 0.21172797
0.33396335 0.17788299 0.54121684
0.08364524 0.17688931 0.21593276
0.36255636 0.58858557 0.04684935
0.12768748 0.59858963 0.75264803
0.33376651 0.17692752 0.04111563
0.08396465 0.17852962 0.71447933
0.85385002 0.59376446 0.52622539
0.61436965 0.58975814 0.21125165
0.83378752 0.17811768 0.54148968
0.58394515 0.17701969 0.21587452
0.86161920 0.58950612 0.04494621
0.59548635 0.59484480 0.74350196
0.83388494 0.17696747 0.04104969
0.58386744 0.17833735 0.71469159
0.01158412 0.59348748 0.15126604
0.93311975 0.17468676 0.60157069
0.18271014 0.17326615 0.15585570
0.26236511 0.59383682 0.10625813
0.03014976 0.62207647 0.73544942
0.93290688 0.17336465 0.10118793
0.18344142 0.17490675 0.65456311
0.94057720 0.62225841 0.51952459
0.51305464 0.59395255 0.15218830
0.43320063 0.17438631 0.60133806
0.68293862 0.17340843 0.15573800
0.76174939 0.59423200 0.10511930
0.43282258 0.17334339 0.10121335
0.68326411 0.17482141 0.65467416
0.43590815 0.74604635 0.65485738
0.46748909 0.68475173 0.63173157
0.80508951 0.67466190 0.72050644
0.36160797 0.67915235 0.38541310
0.55730047 0.68024487 0.87659796
0.12951300 0.66860569 0.54941287
0.41397618 0.78352798 0.67881675
0.59609638 0.74566175 0.50964912
position of ions in cartesian coordinates (Angst):
6.50074383 7.77668374 0.68299859
6.50484328 9.75361272 4.81974220
0.75326319 7.77524040 2.09173066
0.75544005 9.70351522 3.44511077
6.55722087 13.70644320 4.73392227
0.79735544 13.61369891 3.33359775
6.51208828 11.61722823 0.69810692
6.47547974 5.80699045 4.79207262
0.76406624 11.61097570 2.09415560
0.72707700 5.78806672 3.40192125
2.58494793 16.67649201 5.66925269
6.50398731 7.79195822 6.11769201
6.50637230 9.71330379 10.17611464
0.75711895 7.80400463 7.51854550
0.76218848 9.78653425 8.80300194
6.50960505 13.61901361 10.27770842
0.77872185 13.73454338 8.91449848
6.51401417 11.75180355 6.09843051
6.47511359 5.78638632 10.21659809
0.76002258 11.78664202 7.51626685
0.72862433 5.80777379 8.83121826
2.66921084 7.77657914 0.68311704
2.67164495 9.76090413 4.81912708
4.58484200 7.77504361 2.09066600
4.58935151 9.70315863 3.44538517
2.71578961 13.67100273 4.70105730
4.64038193 13.63309397 3.34139277
2.68294135 11.60511623 0.71686416
2.64382299 5.80230029 4.79011790
4.60262430 11.61939261 2.10277241
4.56007126 5.79025642 3.40226674
2.67087243 7.79181969 6.11426938
2.67725510 9.71512196 10.18090709
4.58647302 7.79826571 7.51625472
4.59009920 9.77318785 8.80291220
2.67393230 13.59317684 10.30965168
4.56964960 13.67330539 8.92538906
2.67457669 11.76006724 6.09894842
2.64413242 5.78552751 10.21718135
4.59330697 11.76432913 7.50511044
4.55963784 5.80518039 8.83020367
4.61223644 16.72172764 8.01195381
2.71622618 15.02031884 5.64191765
0.85402192 14.93156596 2.29455106
2.55919455 4.50510018 5.86530761
0.64098184 4.47993404 2.34011946
2.77830564 14.90663586 0.50771859
0.97848193 15.16000069 8.15664239
2.55768614 4.48090176 0.44558077
0.64342951 4.52147686 7.74299826
6.54313809 15.03779747 5.70284137
4.70797606 14.93633261 2.28938906
6.38939714 4.51104399 5.86826445
4.47483008 4.48323607 2.33948830
6.60267409 14.92994990 0.48709376
4.56327145 15.06515837 8.05752405
6.39014368 4.48191354 0.44486616
4.47423458 4.51660739 7.74529858
0.08877027 15.03078262 1.63930940
7.15058996 4.42415182 6.51937798
1.40012607 4.38817317 1.68904874
2.01053007 15.03963007 1.15154698
0.23104063 15.75483309 7.97025658
7.14895871 4.39066780 1.09659991
1.40572995 4.42972333 7.09367061
7.20773714 15.75944094 5.63022306
3.93158901 15.04256107 1.64930418
3.31965975 4.41654256 6.51685690
5.23342694 4.39177658 1.68777320
5.83736175 15.04963848 1.13920519
3.31676271 4.39012936 1.09687539
5.23592120 4.42756199 7.09487409
3.34040774 18.89451907 7.09685969
3.58241565 17.34215926 6.84623927
6.16948142 17.08662221 7.80831562
2.77103803 17.20034825 4.17682197
4.27064923 17.22801763 9.49992001
0.99247107 16.93324143 5.95413012
3.17234086 19.84378633 7.35651361
4.56794617 18.88477861 5.52320002
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 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) : 0.2087232E+04 (-0.1160997E+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 = 22673.59598184
-Hartree energ DENC = -36856.16287647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.47020399
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00034695
eigenvalues EBANDS = -539.75929982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.23170938 eV
energy without entropy = 2087.23136243 energy(sigma->0) = 2087.23159373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228927E+04 (-0.2138312E+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 = 22673.59598184
-Hartree energ DENC = -36856.16287647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.47020399
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01029913
eigenvalues EBANDS = -2768.67580774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.69544462 eV
energy without entropy = -141.68514549 energy(sigma->0) = -141.69201158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3241937E+03 (-0.3207305E+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 = 22673.59598184
-Hartree energ DENC = -36856.16287647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.47020399
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03109257
eigenvalues EBANDS = -3092.84872976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.88916008 eV
energy without entropy = -465.85806751 energy(sigma->0) = -465.87879589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1241888E+02 (-0.1236660E+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 = 22673.59598184
-Hartree energ DENC = -36856.16287647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.47020399
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03176624
eigenvalues EBANDS = -3105.26694104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.30804503 eV
energy without entropy = -478.27627879 energy(sigma->0) = -478.29745628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4695219E+00 (-0.4692740E+00)
number of electron 325.9999823 magnetization
augmentation part 12.2418326 magnetization
Broyden mixing:
rms(total) = 0.42922E+01 rms(broyden)= 0.42889E+01
rms(prec ) = 0.44881E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -36856.16287647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.47020399
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03176482
eigenvalues EBANDS = -3105.73646439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.77756696 eV
energy without entropy = -478.74580214 energy(sigma->0) = -478.76697869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3112594E+02 (-0.1464753E+02)
number of electron 325.9999769 magnetization
augmentation part 8.4630737 magnetization
Broyden mixing:
rms(total) = 0.37688E+01 rms(broyden)= 0.37667E+01
rms(prec ) = 0.40496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
0.5967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37252.89909781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11927403
PAW double counting = 19914.28893080 -19245.49341245
entropy T*S EENTRO = -0.03046719
eigenvalues EBANDS = -2698.11471171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.65162828 eV
energy without entropy = -447.62116110 energy(sigma->0) = -447.64147255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6680953E+01 (-0.2937485E+02)
number of electron 325.9999866 magnetization
augmentation part 9.4215979 magnetization
Broyden mixing:
rms(total) = 0.20829E+01 rms(broyden)= 0.20801E+01
rms(prec ) = 0.21991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
1.1556 0.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37284.03313403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07010957
PAW double counting = 24027.80293611 -23357.74717804
entropy T*S EENTRO = -0.03116739
eigenvalues EBANDS = -2674.87200400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.33258174 eV
energy without entropy = -454.30141436 energy(sigma->0) = -454.32219261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6096691E+01 (-0.8766574E+00)
number of electron 325.9999863 magnetization
augmentation part 9.4882282 magnetization
Broyden mixing:
rms(total) = 0.12667E+01 rms(broyden)= 0.12665E+01
rms(prec ) = 0.13739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
0.4588 0.9610 2.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37325.74477109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33576516
PAW double counting = 29191.87162704 -28522.39140572
entropy T*S EENTRO = 0.00063546
eigenvalues EBANDS = -2630.78559810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.23589122 eV
energy without entropy = -448.23652667 energy(sigma->0) = -448.23610304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2000620E+01 (-0.1963108E+01)
number of electron 325.9999828 magnetization
augmentation part 8.9293580 magnetization
Broyden mixing:
rms(total) = 0.10025E+01 rms(broyden)= 0.99690E+00
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
2.0434 0.9927 0.4323 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37352.47961537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38516089
PAW double counting = 35016.14577747 -34347.71132945
entropy T*S EENTRO = 0.01926073
eigenvalues EBANDS = -2607.07238160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23527129 eV
energy without entropy = -446.25453202 energy(sigma->0) = -446.24169153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8010073E+00 (-0.3737265E+00)
number of electron 325.9999821 magnetization
augmentation part 8.8829820 magnetization
Broyden mixing:
rms(total) = 0.10287E+01 rms(broyden)= 0.10282E+01
rms(prec ) = 0.10928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
1.9586 0.9838 0.4523 0.4778 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37353.48770337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43323973
PAW double counting = 35132.89085051 -34464.26101096
entropy T*S EENTRO = 0.02299518
eigenvalues EBANDS = -2605.51049115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43426401 eV
energy without entropy = -445.45725919 energy(sigma->0) = -445.44192907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.8806656E+00 (-0.1169671E+00)
number of electron 325.9999836 magnetization
augmentation part 9.0768800 magnetization
Broyden mixing:
rms(total) = 0.53394E+00 rms(broyden)= 0.53255E+00
rms(prec ) = 0.57748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
1.7686 0.9258 0.9258 0.9128 0.4944 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37351.93110244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.97716608
PAW double counting = 34598.18667820 -33929.22573586
entropy T*S EENTRO = -0.02589542
eigenvalues EBANDS = -2606.01256500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55359839 eV
energy without entropy = -444.52770297 energy(sigma->0) = -444.54496658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.5101599E+00 (-0.8756904E+00)
number of electron 325.9999855 magnetization
augmentation part 9.4527961 magnetization
Broyden mixing:
rms(total) = 0.71600E+00 rms(broyden)= 0.71134E+00
rms(prec ) = 0.82023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
2.1502 0.9807 0.9807 0.7575 0.7575 0.4588 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37352.01460116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77653223
PAW double counting = 34034.20154600 -33364.84765456
entropy T*S EENTRO = -0.00972003
eigenvalues EBANDS = -2606.64771682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06375829 eV
energy without entropy = -445.05403826 energy(sigma->0) = -445.06051828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.6780655E+00 (-0.8580706E-01)
number of electron 325.9999827 magnetization
augmentation part 8.9726807 magnetization
Broyden mixing:
rms(total) = 0.57906E+00 rms(broyden)= 0.57422E+00
rms(prec ) = 0.62414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8384
2.1045 0.9042 0.9042 0.7568 0.7568 0.5540 0.3634 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37352.57206751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89109567
PAW double counting = 34864.78711598 -34195.50942339
entropy T*S EENTRO = -0.05680251
eigenvalues EBANDS = -2606.40346710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38569280 eV
energy without entropy = -444.32889030 energy(sigma->0) = -444.36675863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1487408E+00 (-0.2007788E+00)
number of electron 325.9999845 magnetization
augmentation part 9.2767079 magnetization
Broyden mixing:
rms(total) = 0.22550E+00 rms(broyden)= 0.22253E+00
rms(prec ) = 0.26906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
2.0298 2.0298 1.0534 0.6779 0.6779 0.7763 0.5058 0.3304 0.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37353.25120378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71916339
PAW double counting = 34681.01508898 -34011.58291959
entropy T*S EENTRO = -0.04451860
eigenvalues EBANDS = -2605.57041846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23695202 eV
energy without entropy = -444.19243341 energy(sigma->0) = -444.22211248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1112409E+00 (-0.4879287E-01)
number of electron 325.9999849 magnetization
augmentation part 9.2761310 magnetization
Broyden mixing:
rms(total) = 0.58524E+00 rms(broyden)= 0.58266E+00
rms(prec ) = 0.63067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
2.1813 2.1813 0.7612 0.7612 0.9549 0.7251 0.5558 0.3430 0.3430 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37350.00568919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86968467
PAW double counting = 34542.40319015 -33872.83759865
entropy T*S EENTRO = -0.06820132
eigenvalues EBANDS = -2609.18743466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34819296 eV
energy without entropy = -444.27999164 energy(sigma->0) = -444.32545919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1821807E+00 (-0.5040812E-01)
number of electron 325.9999843 magnetization
augmentation part 9.2421867 magnetization
Broyden mixing:
rms(total) = 0.19395E+00 rms(broyden)= 0.19062E+00
rms(prec ) = 0.21193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
1.9747 1.9747 1.3522 0.8076 0.8076 0.7978 0.7978 0.5238 0.3453 0.3453
0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37348.95526876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90491757
PAW double counting = 34563.09074774 -33893.50012806
entropy T*S EENTRO = -0.07109308
eigenvalues EBANDS = -2610.11304370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16601224 eV
energy without entropy = -444.09491916 energy(sigma->0) = -444.14231455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4247105E-01 (-0.8025567E-02)
number of electron 325.9999839 magnetization
augmentation part 9.1785738 magnetization
Broyden mixing:
rms(total) = 0.65610E-01 rms(broyden)= 0.63872E-01
rms(prec ) = 0.67624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
2.2440 2.0817 2.0817 0.9636 0.8052 0.8052 0.7226 0.7226 0.5253 0.3456
0.3456 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37348.46600117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96922110
PAW double counting = 34656.10989837 -33986.56207503
entropy T*S EENTRO = -0.06455985
eigenvalues EBANDS = -2610.67282276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20848329 eV
energy without entropy = -444.14392344 energy(sigma->0) = -444.18696334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2069640E-01 (-0.1670787E-02)
number of electron 325.9999839 magnetization
augmentation part 9.1748597 magnetization
Broyden mixing:
rms(total) = 0.48698E-01 rms(broyden)= 0.46883E-01
rms(prec ) = 0.51684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
2.6100 2.0233 2.0233 0.8082 0.8082 0.9107 0.9107 0.6747 0.6747 0.5115
0.3451 0.3451 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37348.64232914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02281834
PAW double counting = 34737.24662584 -34067.71817981
entropy T*S EENTRO = -0.04659406
eigenvalues EBANDS = -2610.56937691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22917969 eV
energy without entropy = -444.18258563 energy(sigma->0) = -444.21364834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4409209E-02 (-0.4196507E-03)
number of electron 325.9999838 magnetization
augmentation part 9.1585542 magnetization
Broyden mixing:
rms(total) = 0.36523E-01 rms(broyden)= 0.36354E-01
rms(prec ) = 0.41719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
2.5957 2.0145 2.0145 0.9817 0.9817 0.8286 0.8286 0.7339 0.7339 0.5133
0.5133 0.3460 0.3460 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37348.33742173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07731867
PAW double counting = 34743.45680374 -34073.92242707
entropy T*S EENTRO = -0.05474865
eigenvalues EBANDS = -2610.93096993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23358890 eV
energy without entropy = -444.17884026 energy(sigma->0) = -444.21533935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1314442E-02 (-0.1056876E-03)
number of electron 325.9999838 magnetization
augmentation part 9.1624548 magnetization
Broyden mixing:
rms(total) = 0.27499E-01 rms(broyden)= 0.27494E-01
rms(prec ) = 0.31365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
2.8003 2.3157 2.3157 1.1707 1.1707 1.0136 0.7800 0.7800 0.7050 0.7050
0.6085 0.5173 0.3455 0.3455 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37348.03747850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07697746
PAW double counting = 34731.51902660 -34061.98001308
entropy T*S EENTRO = -0.05516530
eigenvalues EBANDS = -2611.23610657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23490334 eV
energy without entropy = -444.17973805 energy(sigma->0) = -444.21651491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3879353E-02 (-0.2776142E-03)
number of electron 325.9999839 magnetization
augmentation part 9.1787984 magnetization
Broyden mixing:
rms(total) = 0.24338E-01 rms(broyden)= 0.24179E-01
rms(prec ) = 0.26083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0451
2.9305 2.1461 2.1461 1.3830 1.3830 0.7903 0.7903 0.8830 0.8830 0.6815
0.6815 0.6429 0.5215 0.3455 0.3455 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37347.41646100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07790028
PAW double counting = 34723.50933862 -34053.96478500
entropy T*S EENTRO = -0.05268573
eigenvalues EBANDS = -2611.86994592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23878270 eV
energy without entropy = -444.18609697 energy(sigma->0) = -444.22122079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1177339E-02 (-0.1002558E-03)
number of electron 325.9999839 magnetization
augmentation part 9.1816091 magnetization
Broyden mixing:
rms(total) = 0.13303E-01 rms(broyden)= 0.13033E-01
rms(prec ) = 0.15641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
3.5457 2.5496 1.7767 1.7767 1.1776 0.9993 0.9993 0.7838 0.7838 0.6664
0.6664 0.6399 0.6399 0.5189 0.3455 0.3455 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37346.89257436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07215180
PAW double counting = 34700.95943257 -34031.40830521
entropy T*S EENTRO = -0.05796623
eigenvalues EBANDS = -2612.39055465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23996004 eV
energy without entropy = -444.18199380 energy(sigma->0) = -444.22063796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2092089E-02 (-0.4632447E-04)
number of electron 325.9999839 magnetization
augmentation part 9.1828427 magnetization
Broyden mixing:
rms(total) = 0.20410E-01 rms(broyden)= 0.20343E-01
rms(prec ) = 0.23023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
3.7546 2.5997 1.9270 1.9270 1.2944 1.2944 0.7943 0.7943 0.9694 0.7734
0.7734 0.6477 0.6477 0.6531 0.5208 0.3455 0.3455 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37346.48832773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07174575
PAW double counting = 34694.71499597 -34025.16560454
entropy T*S EENTRO = -0.05983481
eigenvalues EBANDS = -2612.79288282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24205212 eV
energy without entropy = -444.18221732 energy(sigma->0) = -444.22210719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6752593E-03 (-0.1217546E-03)
number of electron 325.9999839 magnetization
augmentation part 9.1736702 magnetization
Broyden mixing:
rms(total) = 0.62689E-02 rms(broyden)= 0.59387E-02
rms(prec ) = 0.66688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
4.4721 2.5959 2.0065 2.0065 1.3546 1.3546 1.0153 0.7927 0.7927 0.7598
0.7598 0.7150 0.7150 0.7041 0.6668 0.5197 0.3455 0.3455 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37346.10620042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07457442
PAW double counting = 34700.86731829 -34031.32304464
entropy T*S EENTRO = -0.05656262
eigenvalues EBANDS = -2613.17666847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24272738 eV
energy without entropy = -444.18616476 energy(sigma->0) = -444.22387318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7363256E-03 (-0.3371441E-04)
number of electron 325.9999839 magnetization
augmentation part 9.1773673 magnetization
Broyden mixing:
rms(total) = 0.78893E-02 rms(broyden)= 0.78419E-02
rms(prec ) = 0.86851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
5.0174 2.7600 2.0661 1.6982 1.4695 1.4695 1.1711 0.7929 0.7929 0.9071
0.9071 0.7694 0.7694 0.6684 0.6684 0.5871 0.5184 0.3455 0.3455 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37345.92016554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07076494
PAW double counting = 34701.47006830 -34031.92611202
entropy T*S EENTRO = -0.05847873
eigenvalues EBANDS = -2613.35739671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24346371 eV
energy without entropy = -444.18498498 energy(sigma->0) = -444.22397080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3091102E-03 (-0.6080236E-05)
number of electron 325.9999839 magnetization
augmentation part 9.1790695 magnetization
Broyden mixing:
rms(total) = 0.90475E-02 rms(broyden)= 0.90435E-02
rms(prec ) = 0.10173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
6.1932 2.9997 2.3673 1.9141 1.9141 1.1517 1.1517 0.7933 0.7933 0.9930
0.9930 0.7756 0.7756 0.8029 0.6749 0.6749 0.6001 0.5193 0.3455 0.3455
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37345.80972348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06735518
PAW double counting = 34704.32733836 -34034.78338549
entropy T*S EENTRO = -0.05824528
eigenvalues EBANDS = -2613.46496816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24377282 eV
energy without entropy = -444.18552754 energy(sigma->0) = -444.22435773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1722747E-03 (-0.2267224E-04)
number of electron 325.9999839 magnetization
augmentation part 9.1752563 magnetization
Broyden mixing:
rms(total) = 0.28174E-02 rms(broyden)= 0.26603E-02
rms(prec ) = 0.29495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
6.6786 2.9284 2.3737 1.6819 1.6819 1.6679 1.1385 1.1385 0.7936 0.7936
0.9714 0.8397 0.8397 0.7816 0.7816 0.6839 0.6839 0.6102 0.5193 0.3455
0.3455 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37345.69139069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06880521
PAW double counting = 34709.10267094 -34039.56055839
entropy T*S EENTRO = -0.05670782
eigenvalues EBANDS = -2613.58462039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24394509 eV
energy without entropy = -444.18723728 energy(sigma->0) = -444.22504249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.8622881E-04 (-0.1981669E-05)
number of electron 325.9999839 magnetization
augmentation part 9.1744371 magnetization
Broyden mixing:
rms(total) = 0.26711E-02 rms(broyden)= 0.26633E-02
rms(prec ) = 0.30744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
6.7318 2.9109 2.4667 1.8213 1.8213 1.7921 1.0663 1.0663 0.7935 0.7935
1.0097 1.0097 0.9371 0.7681 0.7681 0.6791 0.6791 0.7538 0.6101 0.5193
0.3455 0.3455 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37345.65940807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06901705
PAW double counting = 34708.67470963 -34039.13247521
entropy T*S EENTRO = -0.05699810
eigenvalues EBANDS = -2613.61673267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24403132 eV
energy without entropy = -444.18703323 energy(sigma->0) = -444.22503196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3042456E-04 (-0.1294696E-05)
number of electron 325.9999839 magnetization
augmentation part 9.1754903 magnetization
Broyden mixing:
rms(total) = 0.55523E-03 rms(broyden)= 0.54050E-03
rms(prec ) = 0.60561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
7.2462 3.0336 2.7130 2.1169 1.8954 1.8954 1.1325 1.1325 1.1839 0.7935
0.7935 0.9719 0.9719 0.9474 0.7774 0.7774 0.6771 0.6771 0.7461 0.6090
0.5193 0.3455 0.3455 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37345.66200875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06858337
PAW double counting = 34708.24163252 -34038.69861279
entropy T*S EENTRO = -0.05717643
eigenvalues EBANDS = -2613.61433572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24406175 eV
energy without entropy = -444.18688532 energy(sigma->0) = -444.22500294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4048770E-04 (-0.1113508E-05)
number of electron 325.9999839 magnetization
augmentation part 9.1762415 magnetization
Broyden mixing:
rms(total) = 0.16315E-02 rms(broyden)= 0.16193E-02
rms(prec ) = 0.18277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
7.2878 3.3100 2.6061 1.9950 1.8788 1.8788 1.2834 1.0828 1.0828 0.9526
0.9526 0.7941 0.7941 0.8820 0.8820 0.7946 0.7946 0.6777 0.6777 0.3455
0.3455 0.7318 0.5193 0.6150 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37345.64589157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06844943
PAW double counting = 34707.84000996 -34038.29665909
entropy T*S EENTRO = -0.05744527
eigenvalues EBANDS = -2613.63042175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24410224 eV
energy without entropy = -444.18665697 energy(sigma->0) = -444.22495381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5255904E-05 (-0.5055306E-06)
number of electron 325.9999839 magnetization
augmentation part 9.1762415 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22673.59598184
-Hartree energ DENC = -37345.63395100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06879032
PAW double counting = 34708.13962350 -34038.59667823
entropy T*S EENTRO = -0.05727639
eigenvalues EBANDS = -2613.64247173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24410749 eV
energy without entropy = -444.18683111 energy(sigma->0) = -444.22501536
--------------------------------------------------------------------------------------------------------
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 -89.9388 2 -89.9639 3 -89.9371 4 -89.9339 5 -90.0712
6 -90.0849 7 -89.8032 8 -90.2719 9 -89.7975 10 -90.2661
11 -90.4811 12 -89.9026 13 -89.9363 14 -89.9129 15 -89.9893
16 -90.0818 17 -90.0517 18 -89.9174 19 -90.2633 20 -89.9287
21 -90.2742 22 -89.9335 23 -89.9752 24 -89.9357 25 -89.9329
26 -90.1442 27 -90.0817 28 -89.7753 29 -90.2768 30 -89.7973
31 -90.2638 32 -89.9086 33 -89.9346 34 -89.9104 35 -89.9821
36 -90.0189 37 -90.1444 38 -89.9384 39 -90.2617 40 -89.9498
41 -90.2730 42 -90.4085 43 -76.5757 44 -76.8584 45 -77.0408
46 -77.0429 47 -76.7963 48 -76.6738 49 -77.0416 50 -77.0423
51 -76.5385 52 -76.8330 53 -77.0344 54 -77.0395 55 -76.8379
56 -76.6054 57 -77.0428 58 -77.0380 59 -40.0317 60 -40.3405
61 -40.3736 62 -39.9942 63 -40.5337 64 -40.3711 65 -40.3432
66 -40.2698 67 -39.9849 68 -40.3477 69 -40.3707 70 -39.9845
71 -40.3722 72 -40.3398 73 -37.3017 74 -68.4508 75 -80.6559
76 -80.3976 77 -80.3711 78 -80.8245 79 -77.6258 80 -77.7883
E-fermi : -0.9929 XC(G=0): -5.5469 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0539 2.00000
2 -24.9417 2.00000
3 -24.4447 2.00000
4 -24.3640 2.00000
5 -21.8106 2.00000
6 -21.7803 2.00000
7 -21.7370 2.00000
8 -21.6449 2.00000
9 -21.2495 2.00000
10 -21.2488 2.00000
11 -21.2453 2.00000
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17 -20.8055 2.00000
18 -20.7481 2.00000
19 -20.6352 2.00000
20 -20.5553 2.00000
21 -20.4814 2.00000
22 -20.4804 2.00000
23 -15.4865 2.00000
24 -12.4366 2.00000
25 -11.7546 2.00000
26 -11.4388 2.00000
27 -11.3611 2.00000
28 -11.0073 2.00000
29 -10.9929 2.00000
30 -10.8082 2.00000
31 -10.6735 2.00000
32 -10.5001 2.00000
33 -10.4771 2.00000
34 -10.3700 2.00000
35 -10.3689 2.00000
36 -10.2539 2.00000
37 -10.2320 2.00000
38 -10.1442 2.00000
39 -10.1275 2.00000
40 -10.1032 2.00000
41 -9.7684 2.00000
42 -9.7206 2.00000
43 -9.7113 2.00000
44 -9.6836 2.00000
45 -9.5602 2.00000
46 -9.4015 2.00000
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48 -9.2315 2.00000
49 -9.1431 2.00000
50 -8.9317 2.00000
51 -8.9077 2.00000
52 -8.7686 2.00000
53 -8.7317 2.00000
54 -8.5354 2.00000
55 -8.3778 2.00000
56 -8.1742 2.00000
57 -8.0519 2.00000
58 -7.9744 2.00000
59 -7.8701 2.00000
60 -7.8552 2.00000
61 -7.7509 2.00000
62 -7.7093 2.00000
63 -7.6299 2.00000
64 -7.5174 2.00000
65 -7.2032 2.00000
66 -7.1075 2.00000
67 -7.0577 2.00000
68 -6.9995 2.00000
69 -6.9463 2.00000
70 -6.9354 2.00000
71 -6.8927 2.00000
72 -6.8338 2.00000
73 -6.8183 2.00000
74 -6.7288 2.00000
75 -6.6437 2.00000
76 -6.5937 2.00000
77 -6.4699 2.00000
78 -6.3604 2.00000
79 -6.3064 2.00000
80 -6.0799 2.00000
81 -5.9532 2.00000
82 -5.9053 2.00000
83 -5.8066 2.00000
84 -5.7825 2.00000
85 -5.7392 2.00000
86 -5.7039 2.00000
87 -5.6568 2.00000
88 -5.6131 2.00000
89 -5.5551 2.00000
90 -5.4837 2.00000
91 -5.3768 2.00000
92 -5.3261 2.00000
93 -5.1943 2.00000
94 -5.1472 2.00000
95 -5.1054 2.00000
96 -5.0663 2.00000
97 -5.0651 2.00000
98 -5.0149 2.00000
99 -4.9337 2.00000
100 -4.8617 2.00000
101 -4.8302 2.00000
102 -4.8017 2.00000
103 -4.7691 2.00000
104 -4.7511 2.00000
105 -4.7065 2.00000
106 -4.6982 2.00000
107 -4.6703 2.00000
108 -4.6179 2.00000
109 -4.5858 2.00000
110 -4.5426 2.00000
111 -4.5348 2.00000
112 -4.4843 2.00000
113 -4.4684 2.00000
114 -4.4436 2.00000
115 -4.4028 2.00000
116 -4.2917 2.00000
117 -4.2394 2.00000
118 -4.1855 2.00000
119 -4.1821 2.00000
120 -4.1145 2.00000
121 -4.1037 2.00000
122 -4.0603 2.00000
123 -3.8258 2.00000
124 -3.8121 2.00000
125 -3.7850 2.00000
126 -3.7709 2.00000
127 -3.6720 2.00000
128 -3.6030 2.00000
129 -3.5813 2.00000
130 -3.5551 2.00000
131 -3.5360 2.00000
132 -3.5146 2.00000
133 -3.2732 2.00000
134 -3.2369 2.00000
135 -3.1616 2.00000
136 -2.7242 2.00000
137 -2.6972 2.00000
138 -2.6284 2.00000
139 -2.5324 2.00000
140 -2.4071 2.00000
141 -2.4041 2.00000
142 -2.3947 2.00000
143 -2.3700 2.00000
144 -2.3228 2.00000
145 -2.3162 2.00000
146 -2.3055 2.00000
147 -2.2591 2.00000
148 -2.2359 2.00000
149 -2.1976 2.00000
150 -2.1720 2.00000
151 -2.0436 2.00000
152 -2.0330 2.00000
153 -2.0164 2.00000
154 -1.8825 2.00000
155 -1.8736 2.00000
156 -1.8269 2.00000
157 -1.7195 2.00000
158 -1.5262 2.00107
159 -1.4957 2.00217
160 -1.2782 2.06153
161 -1.1211 1.87532
162 -1.0559 1.50529
163 -0.9709 0.81550
164 -0.7280 -0.06826
165 0.2310 -0.00000
166 0.5461 -0.00000
167 0.5549 -0.00000
168 0.6257 -0.00000
169 0.6285 -0.00000
170 0.6351 -0.00000
171 0.8064 -0.00000
172 0.8311 -0.00000
173 0.8737 -0.00000
174 0.9146 -0.00000
175 0.9808 -0.00000
176 1.1223 -0.00000
177 1.1414 -0.00000
178 1.2887 -0.00000
179 1.4740 -0.00000
180 1.5010 -0.00000
181 1.6159 -0.00000
182 1.6208 -0.00000
183 1.9857 -0.00000
184 1.9950 -0.00000
185 2.0626 -0.00000
186 2.1383 -0.00000
187 2.1668 -0.00000
188 2.1962 -0.00000
189 2.3179 -0.00000
190 2.3669 -0.00000
191 2.3839 -0.00000
192 2.4110 -0.00000
193 2.4400 -0.00000
194 2.4760 -0.00000
195 2.4884 -0.00000
196 2.7252 -0.00000
197 2.7297 -0.00000
198 2.7915 -0.00000
199 2.8968 -0.00000
200 3.0673 -0.00000
201 3.0937 -0.00000
202 3.1064 -0.00000
203 3.1090 -0.00000
204 3.1241 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0522 2.00000
2 -24.9421 2.00000
3 -24.4440 2.00000
4 -24.3636 2.00000
5 -21.8099 2.00000
6 -21.6230 2.00000
7 -21.6215 2.00000
8 -21.5901 2.00000
9 -21.5883 2.00000
10 -21.4794 2.00000
11 -21.4634 2.00000
12 -21.0459 2.00000
13 -20.9299 2.00000
14 -20.9283 2.00000
15 -20.8897 2.00000
16 -20.8873 2.00000
17 -20.8078 2.00000
18 -20.6676 2.00000
19 -20.6564 2.00000
20 -20.6280 2.00000
21 -20.5323 2.00000
22 -20.4797 2.00000
23 -15.4857 2.00000
24 -11.9096 2.00000
25 -11.9011 2.00000
26 -11.2814 2.00000
27 -11.2611 2.00000
28 -11.0495 2.00000
29 -11.0140 2.00000
30 -10.9005 2.00000
31 -10.8919 2.00000
32 -10.7930 2.00000
33 -10.6925 2.00000
34 -10.6047 2.00000
35 -10.5835 2.00000
36 -10.4059 2.00000
37 -10.3706 2.00000
38 -10.3628 2.00000
39 -10.3156 2.00000
40 -9.7763 2.00000
41 -9.7677 2.00000
42 -9.7375 2.00000
43 -9.6390 2.00000
44 -9.6301 2.00000
45 -9.4840 2.00000
46 -9.4643 2.00000
47 -9.4632 2.00000
48 -9.4132 2.00000
49 -9.3769 2.00000
50 -8.7473 2.00000
51 -8.7338 2.00000
52 -8.6908 2.00000
53 -8.5314 2.00000
54 -8.5227 2.00000
55 -8.4405 2.00000
56 -8.3277 2.00000
57 -8.1165 2.00000
58 -7.8902 2.00000
59 -7.8031 2.00000
60 -7.6205 2.00000
61 -7.6103 2.00000
62 -7.5412 2.00000
63 -7.5207 2.00000
64 -7.3822 2.00000
65 -7.2781 2.00000
66 -7.0085 2.00000
67 -6.9400 2.00000
68 -6.8810 2.00000
69 -6.7916 2.00000
70 -6.7441 2.00000
71 -6.7295 2.00000
72 -6.6522 2.00000
73 -6.5755 2.00000
74 -6.4323 2.00000
75 -6.1717 2.00000
76 -6.0941 2.00000
77 -6.0444 2.00000
78 -6.0339 2.00000
79 -5.9810 2.00000
80 -5.9260 2.00000
81 -5.8630 2.00000
82 -5.8545 2.00000
83 -5.7249 2.00000
84 -5.6501 2.00000
85 -5.6038 2.00000
86 -5.5602 2.00000
87 -5.5377 2.00000
88 -5.5038 2.00000
89 -5.4663 2.00000
90 -5.4424 2.00000
91 -5.4243 2.00000
92 -5.3803 2.00000
93 -5.3248 2.00000
94 -5.2626 2.00000
95 -5.2304 2.00000
96 -5.1704 2.00000
97 -5.0712 2.00000
98 -5.0578 2.00000
99 -5.0176 2.00000
100 -5.0060 2.00000
101 -4.9628 2.00000
102 -4.9438 2.00000
103 -4.9208 2.00000
104 -4.7784 2.00000
105 -4.7684 2.00000
106 -4.7449 2.00000
107 -4.7193 2.00000
108 -4.6898 2.00000
109 -4.6027 2.00000
110 -4.5808 2.00000
111 -4.5707 2.00000
112 -4.4949 2.00000
113 -4.4761 2.00000
114 -4.4001 2.00000
115 -4.3809 2.00000
116 -4.3217 2.00000
117 -4.3104 2.00000
118 -4.2574 2.00000
119 -4.2472 2.00000
120 -4.1332 2.00000
121 -4.1284 2.00000
122 -4.0444 2.00000
123 -4.0046 2.00000
124 -3.9723 2.00000
125 -3.9308 2.00000
126 -3.9036 2.00000
127 -3.8820 2.00000
128 -3.7550 2.00000
129 -3.7163 2.00000
130 -3.5243 2.00000
131 -3.5028 2.00000
132 -3.4328 2.00000
133 -3.4076 2.00000
134 -3.3425 2.00000
135 -3.3294 2.00000
136 -3.1800 2.00000
137 -3.1713 2.00000
138 -3.1506 2.00000
139 -3.1391 2.00000
140 -3.0967 2.00000
141 -2.9659 2.00000
142 -2.9461 2.00000
143 -2.7615 2.00000
144 -2.6930 2.00000
145 -2.4120 2.00000
146 -2.4080 2.00000
147 -2.3122 2.00000
148 -2.2935 2.00000
149 -2.2554 2.00000
150 -2.2232 2.00000
151 -2.1872 2.00000
152 -2.1498 2.00000
153 -2.1180 2.00000
154 -2.0896 2.00000
155 -1.9982 2.00000
156 -1.9852 2.00000
157 -1.9212 2.00000
158 -1.9061 2.00000
159 -1.8735 2.00000
160 -1.7768 2.00000
161 -1.7568 2.00000
162 -1.4935 2.00229
163 -1.1180 1.86237
164 -0.9799 0.89063
165 0.2990 -0.00000
166 0.3027 -0.00000
167 0.7633 -0.00000
168 0.7690 -0.00000
169 1.4590 -0.00000
170 1.4846 -0.00000
171 1.5393 -0.00000
172 1.5458 -0.00000
173 1.5583 -0.00000
174 1.5754 -0.00000
175 1.7113 -0.00000
176 1.7187 -0.00000
177 1.9037 -0.00000
178 1.9186 -0.00000
179 2.1187 -0.00000
180 2.1282 -0.00000
181 2.1804 -0.00000
182 2.1927 -0.00000
183 2.2821 -0.00000
184 2.2908 -0.00000
185 2.3022 -0.00000
186 2.3158 -0.00000
187 2.3337 -0.00000
188 2.3399 -0.00000
189 2.5234 -0.00000
190 2.5300 -0.00000
191 2.5550 -0.00000
192 2.5632 -0.00000
193 2.7312 -0.00000
194 2.7536 -0.00000
195 3.2471 -0.00000
196 3.2558 -0.00000
197 3.3438 -0.00000
198 3.3525 -0.00000
199 3.4132 -0.00000
200 3.4222 -0.00000
201 3.4477 -0.00000
202 3.4480 -0.00000
203 3.5475 -0.00000
204 3.5622 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0533 2.00000
2 -24.9411 2.00000
3 -24.4443 2.00000
4 -24.3638 2.00000
5 -21.8101 2.00000
6 -21.7634 2.00000
7 -21.7548 2.00000
8 -21.6445 2.00000
9 -21.2491 2.00000
10 -21.2484 2.00000
11 -21.2456 2.00000
12 -21.2431 2.00000
13 -21.0727 2.00000
14 -21.0487 2.00000
15 -21.0410 2.00000
16 -20.8049 2.00000
17 -20.7876 2.00000
18 -20.7681 2.00000
19 -20.6395 2.00000
20 -20.5380 2.00000
21 -20.4934 2.00000
22 -20.4795 2.00000
23 -15.4864 2.00000
24 -12.1887 2.00000
25 -12.1552 2.00000
26 -11.5446 2.00000
27 -11.5018 2.00000
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29 -10.8326 2.00000
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31 -10.4233 2.00000
32 -10.4146 2.00000
33 -10.4051 2.00000
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35 -10.2463 2.00000
36 -10.2350 2.00000
37 -10.2115 2.00000
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56 -8.3367 2.00000
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58 -8.0033 2.00000
59 -7.9016 2.00000
60 -7.7850 2.00000
61 -7.7731 2.00000
62 -7.5639 2.00000
63 -7.5100 2.00000
64 -7.0969 2.00000
65 -7.0547 2.00000
66 -6.9580 2.00000
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68 -6.9260 2.00000
69 -6.9200 2.00000
70 -6.9059 2.00000
71 -6.8799 2.00000
72 -6.8380 2.00000
73 -6.7900 2.00000
74 -6.7128 2.00000
75 -6.6716 2.00000
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79 -6.2550 2.00000
80 -6.2196 2.00000
81 -6.0442 2.00000
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83 -5.9138 2.00000
84 -5.6857 2.00000
85 -5.6581 2.00000
86 -5.5783 2.00000
87 -5.5443 2.00000
88 -5.5255 2.00000
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90 -5.4947 2.00000
91 -5.4860 2.00000
92 -5.4694 2.00000
93 -5.4472 2.00000
94 -5.3970 2.00000
95 -5.3212 2.00000
96 -5.2472 2.00000
97 -5.1859 2.00000
98 -5.0288 2.00000
99 -4.9862 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28729.13561-34250.85252 28195.24717 84.65772 -43.59689 -60.94559
Hartree 33122.14736-27927.68232 32151.13400 60.03810 -39.37675 -53.50095
E(xc) -1327.47355 -1329.00411 -1327.07358 -0.00004 0.18945 -0.17423
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Kinetic 4559.50181 4537.59566 4512.83181 4.32168 6.83325 1.30987
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7558959 -20.1757705 -19.7222233 -1.2686249 0.2755660 -0.6516843
in kB -4.3845951 -15.3690383 -15.0235455 -0.9663841 0.2099144 -0.4964252
external PRESSURE = -11.5923930 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.615E+01 0.321E-04 0.586E-03 -.151E-03
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.643E+01 0.673E-05 -.366E-03 -.478E-03
-.451E+02 -.447E+03 0.702E+01 0.675E+02 0.468E+03 -.131E+02 -.224E+02 -.206E+02 0.611E+01 -.239E-03 -.870E-03 -.537E-05
-.175E+01 -.204E+03 -.153E+02 0.865E+00 0.201E+03 -.182E+01 0.842E+00 0.330E+01 0.171E+02 0.636E-03 -.760E-03 0.397E-03
0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.644E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 -.443E-05 -.614E-03 0.485E-05
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 0.443E-04 0.291E-03 0.602E-03
0.398E+02 -.855E+02 0.312E+02 -.448E+02 0.864E+02 -.356E+02 0.505E+01 -.914E+00 0.445E+01 0.129E-03 -.132E-03 0.198E-03
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.527E+01 0.841E+00 -.466E+01 0.431E-04 0.779E-04 0.560E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.882E+00 0.469E+01 0.531E-04 -.936E-04 -.988E-04
0.419E+02 -.863E+02 -.284E+02 -.470E+02 0.875E+02 0.328E+02 0.510E+01 -.115E+01 -.441E+01 0.100E-03 -.125E-03 -.480E-05
0.503E+02 -.115E+03 -.713E+01 -.567E+02 0.120E+03 0.537E+01 0.623E+01 -.530E+01 0.168E+01 0.422E-04 -.654E-04 -.617E-04
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.877E+00 -.469E+01 0.396E-04 -.105E-03 -.429E-05
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.874E+00 0.464E+01 0.323E-04 0.603E-04 0.467E-04
-.331E+02 -.119E+03 0.252E+02 0.383E+02 0.125E+03 -.257E+02 -.525E+01 -.601E+01 0.394E+00 -.768E-04 -.573E-04 -.115E-04
0.376E+02 -.826E+02 0.296E+02 -.428E+02 0.836E+02 -.340E+02 0.515E+01 -.969E+00 0.437E+01 0.149E-03 -.859E-04 0.179E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.354E+02 -.527E+01 0.854E+00 -.466E+01 0.235E-04 0.697E-04 0.383E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.880E+00 0.470E+01 0.426E-04 -.942E-04 -.959E-04
0.346E+02 -.859E+02 -.327E+02 -.396E+02 0.870E+02 0.371E+02 0.503E+01 -.105E+01 -.441E+01 -.454E-04 -.106E-03 0.657E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.874E+00 -.469E+01 0.436E-04 -.112E-03 -.109E-05
-.412E+02 0.109E+03 0.304E+02 0.464E+02 -.110E+03 -.351E+02 -.527E+01 0.855E+00 0.465E+01 0.604E-04 0.579E-04 0.178E-04
0.467E+01 -.569E+02 -.298E+00 -.372E+01 0.521E+02 -.125E+01 -.110E+01 0.591E+01 0.173E+01 -.153E-03 0.108E-02 0.172E-03
0.196E+02 -.487E+03 -.271E+02 -.223E+02 0.499E+03 0.290E+02 0.267E+01 -.115E+02 -.242E+01 -.406E-03 0.120E-02 0.180E-03
-.210E+03 -.754E+03 -.737E+02 0.252E+03 0.768E+03 0.671E+02 -.421E+02 -.140E+02 0.661E+01 0.120E-02 0.512E-03 -.604E-03
-.277E+01 -.757E+03 0.344E+03 0.939E+01 0.775E+03 -.388E+03 -.661E+01 -.187E+02 0.448E+02 -.111E-03 0.511E-05 -.468E-03
0.475E+02 -.780E+03 -.329E+03 -.577E+02 0.796E+03 0.372E+03 0.103E+02 -.165E+02 -.433E+02 0.375E-03 0.325E-03 0.643E-04
0.190E+03 -.743E+03 0.401E+02 -.228E+03 0.755E+03 -.320E+02 0.389E+02 -.116E+02 -.819E+01 -.162E-02 0.586E-03 -.372E-03
0.868E+02 -.846E+03 -.122E+03 -.934E+02 0.888E+03 0.132E+03 0.631E+01 -.431E+02 -.993E+01 0.281E-04 0.903E-03 0.269E-04
-.157E+03 -.816E+03 0.211E+03 0.160E+03 0.821E+03 -.214E+03 -.261E+01 -.574E+01 0.295E+01 0.611E-03 0.188E-02 0.144E-03
-----------------------------------------------------------------------------------------------
-.742E+02 0.536E+02 0.207E+02 -.284E-13 0.125E-11 -.568E-13 0.742E+02 -.536E+02 -.206E+02 0.877E-03 0.668E-02 -.870E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50074 7.77668 0.68300 0.004129 0.003355 -0.005877
6.50484 9.75361 4.81974 -0.015387 0.023296 0.004143
0.75326 7.77524 2.09173 0.003584 -0.002619 0.011058
0.75544 9.70352 3.44511 -0.002008 0.018993 0.009147
6.55722 13.70644 4.73392 0.012079 -0.053482 -0.025785
0.79736 13.61370 3.33360 -0.084227 -0.045231 -0.066744
6.51209 11.61723 0.69811 -0.005700 0.002997 0.016063
6.47548 5.80699 4.79207 0.004128 -0.004462 0.013274
0.76407 11.61098 2.09416 -0.032592 -0.001544 -0.038163
0.72708 5.78807 3.40192 0.002335 -0.006749 -0.008111
2.58495 16.67649 5.66925 -0.203960 -0.056394 -0.126895
6.50399 7.79196 6.11769 0.002582 -0.005442 -0.003214
6.50637 9.71330 10.17611 0.010995 0.045047 -0.003423
0.75712 7.80400 7.51855 0.005143 0.011413 0.013488
0.76219 9.78653 8.80300 -0.001203 -0.017984 0.000317
6.50961 13.61901 10.27771 0.112104 -0.010095 0.058397
0.77872 13.73454 8.91450 -0.110262 -0.656964 0.367399
6.51401 11.75180 6.09843 0.000787 0.002334 -0.025829
6.47511 5.78639 10.21660 0.005530 -0.010404 0.006075
0.76002 11.78664 7.51627 0.000084 0.012031 -0.005138
0.72862 5.80777 8.83122 0.002683 0.005761 -0.024361
2.66921 7.77658 0.68312 -0.004001 -0.010074 -0.009826
2.67164 9.76090 4.81913 0.011462 -0.008766 -0.001004
4.58484 7.77504 2.09067 -0.002798 0.015830 0.018727
4.58935 9.70316 3.44539 0.000163 0.031462 0.001861
2.71579 13.67100 4.70106 -0.026891 0.212793 0.129299
4.64038 13.63309 3.34139 0.084052 -0.041316 -0.014800
2.68294 11.60512 0.71686 0.014016 -0.021209 0.029694
2.64382 5.80230 4.79012 0.001999 0.008222 0.017551
4.60262 11.61939 2.10277 0.042021 0.005152 -0.028808
4.56007 5.79026 3.40227 -0.001425 -0.012314 -0.009247
2.67087 7.79182 6.11427 0.000417 0.003434 -0.013028
2.67726 9.71512 10.18091 -0.011266 -0.000162 -0.008644
4.58647 7.79827 7.51625 -0.003194 -0.001251 0.003861
4.59010 9.77319 8.80291 0.001837 0.001068 -0.016243
2.67393 13.59318 10.30965 -0.022994 -0.025743 0.051872
4.56965 13.67331 8.92539 0.071544 0.128972 -0.090064
2.67458 11.76007 6.09895 -0.005869 -0.147423 0.030232
2.64413 5.78553 10.21718 -0.003268 -0.008490 0.011589
4.59331 11.76433 7.50511 0.003793 -0.063024 0.006174
4.55964 5.80518 8.83020 -0.003095 0.000730 -0.017895
4.61224 16.72173 8.01195 0.437796 -0.093576 0.325166
2.71623 15.02032 5.64192 -0.039604 0.228126 -0.140548
0.85402 14.93157 2.29455 -0.027535 0.024401 -0.039267
2.55919 4.50510 5.86531 0.006908 0.015043 -0.003007
0.64098 4.47993 2.34012 0.005707 0.005851 0.000974
2.77831 14.90664 0.50772 -0.026608 0.054009 0.075485
0.97848 15.16000 8.15664 0.061415 0.409138 -0.232737
2.55769 4.48090 0.44558 0.007300 0.002978 -0.000714
0.64343 4.52148 7.74300 0.007669 0.009354 0.006103
6.54314 15.03780 5.70284 0.049478 0.075433 0.052904
4.70798 14.93633 2.28939 -0.034723 0.023334 -0.010729
6.38940 4.51104 5.86826 0.006535 0.002246 -0.003221
4.47483 4.48324 2.33949 0.006004 -0.002472 0.001321
6.60267 14.92995 0.48709 -0.013056 0.033307 -0.003912
4.56327 15.06516 8.05752 -0.043139 0.224466 0.007204
6.39014 4.48191 0.44487 0.004219 0.000648 0.000600
4.47423 4.51661 7.74530 0.008199 0.003811 0.002715
0.08877 15.03078 1.63931 0.026894 -0.009605 0.037118
7.15059 4.42415 6.51938 -0.002437 -0.002396 -0.003703
1.40013 4.38817 1.68905 -0.002885 -0.002717 0.003986
2.01053 15.03963 1.15155 0.024672 -0.006998 -0.023630
0.23104 15.75483 7.97026 -0.162975 0.232949 -0.071049
7.14896 4.39067 1.09660 -0.003363 -0.003296 -0.004178
1.40573 4.42972 7.09367 -0.004792 -0.000648 0.006927
7.20774 15.75944 5.63022 -0.076989 -0.004074 -0.033088
3.93159 15.04256 1.64930 0.019154 0.011393 0.012529
3.31966 4.41654 6.51686 -0.003795 0.002770 -0.006224
5.23343 4.39178 1.68777 -0.001995 -0.004064 0.003118
5.83736 15.04964 1.13921 0.015235 -0.011589 -0.021723
3.31676 4.39013 1.09688 -0.002472 -0.003152 -0.003358
5.23592 4.42756 7.09487 -0.002316 -0.001775 0.004623
3.34041 18.89452 7.09686 -0.144731 1.093461 0.186372
3.58242 17.34216 6.84624 -0.038515 0.148169 -0.503738
6.16948 17.08662 7.80832 -0.161275 -0.082903 0.024203
2.77104 17.20035 4.17682 0.018300 -0.152002 0.088938
4.27065 17.22802 9.49992 0.015211 -0.124173 -0.398347
0.99247 16.93324 5.95413 0.452961 -0.052563 -0.064762
3.17234 19.84379 7.35651 -0.204797 -0.444782 0.232574
4.56795 18.88478 5.52320 -0.032983 -0.919853 0.237954
-----------------------------------------------------------------------------------
total drift: 0.009330 0.012774 0.016037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2441074914 eV
energy without entropy= -444.1868311055 energy(sigma->0) = -444.22501536
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.724 0.925 0.061 1.709
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.922 0.167 1.795
6 0.711 0.925 0.153 1.789
7 0.727 0.934 0.058 1.719
8 0.706 0.915 0.148 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.623 0.933 0.463 2.019
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.726 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.712 0.920 0.152 1.783
17 0.707 0.931 0.176 1.814
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.772
20 0.727 0.913 0.054 1.695
21 0.706 0.914 0.148 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.725 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.705 0.921 0.171 1.797
27 0.711 0.921 0.153 1.786
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.935 0.058 1.719
31 0.706 0.916 0.149 1.772
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 0.930 0.155 1.796
37 0.704 0.920 0.172 1.797
38 0.726 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.941 0.472 2.037
43 1.239 2.960 0.005 4.204
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.954 0.010 4.210
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.193
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 1.237 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.932 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 0.136 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.127 0.006 0.000 0.134
74 0.996 2.107 0.006 3.109
75 1.473 3.750 0.005 5.228
76 1.475 3.747 0.006 5.228
77 1.475 3.744 0.006 5.224
78 1.472 3.749 0.005 5.225
79 1.473 3.730 0.006 5.209
80 1.495 3.570 0.000 5.065
--------------------------------------------------
tot 61.82 110.32 5.00 177.15
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 775.886
User time (sec): 773.950
System time (sec): 1.936
Elapsed time (sec): 776.262
Maximum memory used (kb): 1576252.
Average memory used (kb): N/A
Minor page faults: 173379
Major page faults: 0
Voluntary context switches: 8825