iterations/neb0_image08_iter52_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 19:50:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.438- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.662 0.517- 76 1.63 43 1.69 80 1.70 78 1.74 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.356 0.542 0.434- 43 1.62 27 2.36 6 2.37 38 2.38
27 0.608 0.540 0.309- 52 1.67 26 2.36 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 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 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.590 0.662 0.747- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.361 0.595 0.518- 26 1.62 11 1.69
44 0.112 0.589 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.121 0.604 0.779- 63 0.98 17 1.62
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.536- 66 0.98 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.705- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.525- 51 0.98
67 0.514 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.752 0.658- 79 1.00
74 0.438 0.688 0.653- 42 1.69 11 1.75
75 0.786 0.680 0.718- 42 1.60
76 0.275 0.681 0.384- 11 1.63
77 0.551 0.679 0.886- 42 1.60
78 0.141 0.664 0.576- 11 1.74
79 0.436 0.792 0.659- 73 1.00
80 0.557 0.676 0.467- 11 1.70
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)
0.849365900 0.307673270 0.062787350
0.849940960 0.385170990 0.444455260
0.099308570 0.307451060 0.192736760
0.099517180 0.383455350 0.317881210
0.858824510 0.542001370 0.438473110
0.105005130 0.538227460 0.306653160
0.849751900 0.458681720 0.066101290
0.845585100 0.229765310 0.442207330
0.100199850 0.458815760 0.193727290
0.095409460 0.229022230 0.313742560
0.351295460 0.661805630 0.516658760
0.849733970 0.308008550 0.564972400
0.849800320 0.384257310 0.938859690
0.099667290 0.309202730 0.694281260
0.100386730 0.387763530 0.812654920
0.851114270 0.537298860 0.950897160
0.101874080 0.542780810 0.822568280
0.850897570 0.464122460 0.561244100
0.845606000 0.229035290 0.942619060
0.100563150 0.466627320 0.691529780
0.095781910 0.230160530 0.814910070
0.349222980 0.307712140 0.062787610
0.349472790 0.385894210 0.444445150
0.599252550 0.307830250 0.192659230
0.599940230 0.383776610 0.318406680
0.356254970 0.542126110 0.434172230
0.608380210 0.539889160 0.309014770
0.352279220 0.458566790 0.068009990
0.345400700 0.229677390 0.442028450
0.602520580 0.459824850 0.196310090
0.595546290 0.229401410 0.313872020
0.349041280 0.308228260 0.564398500
0.350359030 0.384429560 0.939583310
0.599167730 0.308466230 0.693574300
0.599778330 0.386500130 0.812457890
0.351707300 0.536797010 0.952842190
0.599724740 0.540681860 0.821250360
0.350665150 0.465192910 0.560939970
0.345785840 0.229028970 0.942743240
0.600493320 0.464781410 0.691431290
0.595592210 0.229751650 0.814657660
0.590268970 0.661709030 0.747415760
0.360852280 0.594985430 0.517669770
0.112346230 0.589450850 0.209038670
0.334648450 0.178212690 0.540592730
0.084304030 0.177304340 0.215950470
0.364141820 0.588964690 0.046879200
0.120549860 0.603723740 0.778616900
0.334495370 0.177518140 0.041075430
0.084635440 0.179550000 0.714034340
0.868996530 0.591642410 0.535924890
0.615638000 0.591022830 0.211305810
0.834381200 0.178379150 0.540923960
0.584685590 0.177758840 0.215859850
0.861132450 0.589753390 0.044425050
0.596856070 0.596268000 0.745650530
0.834567380 0.177513820 0.040908180
0.584524690 0.178913070 0.714443990
0.011998730 0.593875120 0.149526510
0.933548600 0.175147720 0.601171370
0.183295200 0.173752690 0.155798410
0.263554690 0.594080610 0.106278850
0.091428410 0.624400850 0.704583830
0.933556120 0.173898650 0.101052430
0.184173420 0.175770880 0.654247880
0.945678970 0.622496720 0.524972220
0.514161610 0.594985530 0.152445840
0.433744510 0.174709890 0.600775760
0.683676670 0.174168630 0.155717150
0.761983300 0.594565560 0.105263710
0.433508400 0.174015700 0.101231440
0.683849550 0.175401800 0.654390060
0.436081710 0.752039970 0.657952790
0.438325810 0.688430030 0.652513130
0.785735390 0.679595490 0.718304350
0.275278260 0.680741930 0.383790190
0.551171580 0.678841240 0.886498600
0.140975710 0.663856840 0.575822890
0.436127520 0.791552470 0.658723480
0.556949450 0.675551120 0.466929230
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)
0.84936590 0.30767327 0.06278735
0.84994096 0.38517099 0.44445526
0.09930857 0.30745106 0.19273676
0.09951718 0.38345535 0.31788121
0.85882451 0.54200137 0.43847311
0.10500513 0.53822746 0.30665316
0.84975190 0.45868172 0.06610129
0.84558510 0.22976531 0.44220733
0.10019985 0.45881576 0.19372729
0.09540946 0.22902223 0.31374256
0.35129546 0.66180563 0.51665876
0.84973397 0.30800855 0.56497240
0.84980032 0.38425731 0.93885969
0.09966729 0.30920273 0.69428126
0.10038673 0.38776353 0.81265492
0.85111427 0.53729886 0.95089716
0.10187408 0.54278081 0.82256828
0.85089757 0.46412246 0.56124410
0.84560600 0.22903529 0.94261906
0.10056315 0.46662732 0.69152978
0.09578191 0.23016053 0.81491007
0.34922298 0.30771214 0.06278761
0.34947279 0.38589421 0.44444515
0.59925255 0.30783025 0.19265923
0.59994023 0.38377661 0.31840668
0.35625497 0.54212611 0.43417223
0.60838021 0.53988916 0.30901477
0.35227922 0.45856679 0.06800999
0.34540070 0.22967739 0.44202845
0.60252058 0.45982485 0.19631009
0.59554629 0.22940141 0.31387202
0.34904128 0.30822826 0.56439850
0.35035903 0.38442956 0.93958331
0.59916773 0.30846623 0.69357430
0.59977833 0.38650013 0.81245789
0.35170730 0.53679701 0.95284219
0.59972474 0.54068186 0.82125036
0.35066515 0.46519291 0.56093997
0.34578584 0.22902897 0.94274324
0.60049332 0.46478141 0.69143129
0.59559221 0.22975165 0.81465766
0.59026897 0.66170903 0.74741576
0.36085228 0.59498543 0.51766977
0.11234623 0.58945085 0.20903867
0.33464845 0.17821269 0.54059273
0.08430403 0.17730434 0.21595047
0.36414182 0.58896469 0.04687920
0.12054986 0.60372374 0.77861690
0.33449537 0.17751814 0.04107543
0.08463544 0.17955000 0.71403434
0.86899653 0.59164241 0.53592489
0.61563800 0.59102283 0.21130581
0.83438120 0.17837915 0.54092396
0.58468559 0.17775884 0.21585985
0.86113245 0.58975339 0.04442505
0.59685607 0.59626800 0.74565053
0.83456738 0.17751382 0.04090818
0.58452469 0.17891307 0.71444399
0.01199873 0.59387512 0.14952651
0.93354860 0.17514772 0.60117137
0.18329520 0.17375269 0.15579841
0.26355469 0.59408061 0.10627885
0.09142841 0.62440085 0.70458383
0.93355612 0.17389865 0.10105243
0.18417342 0.17577088 0.65424788
0.94567897 0.62249672 0.52497222
0.51416161 0.59498553 0.15244584
0.43374451 0.17470989 0.60077576
0.68367667 0.17416863 0.15571715
0.76198330 0.59456556 0.10526371
0.43350840 0.17401570 0.10123144
0.68384955 0.17540180 0.65439006
0.43608171 0.75203997 0.65795279
0.43832581 0.68843003 0.65251313
0.78573539 0.67959549 0.71830435
0.27527826 0.68074193 0.38379019
0.55117158 0.67884124 0.88649860
0.14097571 0.66385684 0.57582289
0.43612752 0.79155247 0.65872348
0.55694945 0.67555112 0.46692923
position of ions in cartesian coordinates (Angst):
6.50877583 7.79219477 0.68044284
6.51318257 9.75491753 4.81667721
0.76101150 7.78656704 2.08873838
0.76261010 9.71146689 3.44496132
6.58125810 13.72683510 4.75184710
0.80466481 13.63125630 3.32328002
6.51173378 11.61666498 0.71635687
6.47980318 5.81908219 4.79231581
0.76784147 11.62005970 2.09947301
0.73113223 5.80026280 3.40010970
2.69201224 16.76102175 5.59916531
6.51159639 7.80068614 6.12275279
6.51210483 9.73177748 10.17466656
0.76376041 7.83093018 7.52410653
0.76927355 9.82057671 8.80695266
6.52217376 13.60773839 10.30511976
0.78067126 13.74657535 8.91438632
6.52051317 11.75445825 6.08234824
6.47996334 5.80059356 10.21540783
0.77062547 11.81789683 7.49428802
0.73398635 5.82909161 8.83139231
2.67613062 7.79317920 0.68044565
2.67804494 9.77323394 4.81656765
4.59213222 7.79617048 2.08789817
4.59740198 9.71960318 3.45065598
2.73001746 13.72999429 4.70523734
4.66207839 13.67334084 3.34887341
2.69955089 11.61375424 0.73704194
2.64684010 5.81685551 4.79037724
4.61717546 11.64561612 2.12746349
4.56373077 5.80986599 3.40151269
2.67473823 7.80625056 6.11653329
2.68483628 9.73613992 10.18250862
4.59148223 7.81227743 7.51644502
4.59616132 9.78857959 8.80481739
2.69516821 13.59502843 10.32619855
4.59575066 13.69341692 8.90010368
2.68718211 11.78156868 6.07905230
2.64979147 5.80043350 10.21675361
4.60164036 11.77114695 7.49322066
4.56408266 5.81873624 8.82865687
4.52329014 16.75857524 8.09993892
2.76524711 15.06872000 5.61012189
0.86092040 14.92855012 2.26540642
2.56444454 4.51345023 5.85854397
0.64603021 4.49044518 2.34031139
2.79045518 14.91623753 0.50804208
0.92378563 15.29002818 8.43807379
2.56327147 4.49585992 0.44514511
0.64856984 4.54731921 7.73817579
6.65920731 14.98405400 5.80795737
4.71769556 14.96836240 2.28997600
6.39394657 4.51766603 5.86213359
4.48050414 4.50195593 2.33932932
6.59894408 14.93621231 0.48144582
4.57376775 15.10120262 8.08080866
6.39537329 4.49575051 0.44333258
4.47927115 4.53118819 7.74261528
0.09194747 15.04060006 1.62045767
7.15387628 4.43582619 6.51505044
1.40460945 4.40049538 1.68842788
2.01964594 15.04580434 1.15177153
0.70062505 15.81370081 7.63575816
7.15393390 4.40419199 1.09513146
1.41133933 4.45160846 7.09025438
7.24683252 15.76547643 5.68926044
3.94007183 15.06872253 1.65209520
3.32382755 4.42473762 6.51076311
5.23908269 4.41102956 1.68754724
5.83915423 15.05808629 1.14077019
3.32201822 4.40715642 1.09707144
5.24040749 4.44226107 7.09179522
3.34173775 19.04631469 7.13040545
3.35893451 17.43531663 7.07145444
6.02116887 17.21157130 7.78445100
2.10948483 17.24060627 4.15923407
4.22368293 17.19246901 9.60721582
1.08031096 16.81297110 6.24034237
3.34208880 20.04701617 7.13875762
4.26795933 17.10914278 5.06023347
--------------------------------------------------------------------------------------------------------
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 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2350
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102568E+04 (-0.1160327E+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 = 23810.91453621
-Hartree energ DENC = -37986.31254389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13349716
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00653807
eigenvalues EBANDS = -532.26090099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.56847944 eV
energy without entropy = 2102.56194137 energy(sigma->0) = 2102.56630009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244632E+04 (-0.2154270E+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 = 23810.91453621
-Hartree energ DENC = -37986.31254389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13349716
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01753604
eigenvalues EBANDS = -2776.90433954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.06396115 eV
energy without entropy = -142.08149718 energy(sigma->0) = -142.06980649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240878E+03 (-0.3207994E+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 = 23810.91453621
-Hartree energ DENC = -37986.31254389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13349716
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02173450
eigenvalues EBANDS = -3100.95284550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.15173765 eV
energy without entropy = -466.13000315 energy(sigma->0) = -466.14449281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1278036E+02 (-0.1272961E+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 = 23810.91453621
-Hartree energ DENC = -37986.31254389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13349716
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02453359
eigenvalues EBANDS = -3113.73041032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.93210156 eV
energy without entropy = -478.90756796 energy(sigma->0) = -478.92392369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4615124E+00 (-0.4612902E+00)
number of electron 325.9999909 magnetization
augmentation part 12.2162352 magnetization
Broyden mixing:
rms(total) = 0.42744E+01 rms(broyden)= 0.42711E+01
rms(prec ) = 0.44611E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -37986.31254389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13349716
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02461923
eigenvalues EBANDS = -3114.19183708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.39361395 eV
energy without entropy = -479.36899472 energy(sigma->0) = -479.38540754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3176916E+02 (-0.1440383E+02)
number of electron 325.9999921 magnetization
augmentation part 9.4317451 magnetization
Broyden mixing:
rms(total) = 0.27061E+01 rms(broyden)= 0.27042E+01
rms(prec ) = 0.27651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38392.12478202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45441266
PAW double counting = 19901.09962678 -19232.15276137
entropy T*S EENTRO = 0.01071697
eigenvalues EBANDS = -2696.70807726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.62445382 eV
energy without entropy = -447.63517079 energy(sigma->0) = -447.62802615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7081062E+00 (-0.5776277E+01)
number of electron 325.9999912 magnetization
augmentation part 9.1191947 magnetization
Broyden mixing:
rms(total) = 0.13648E+01 rms(broyden)= 0.13631E+01
rms(prec ) = 0.14343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
1.2005 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38443.69186975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44019936
PAW double counting = 26855.34260051 -26186.40679435
entropy T*S EENTRO = -0.01396949
eigenvalues EBANDS = -2649.79913674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.33256005 eV
energy without entropy = -448.31859056 energy(sigma->0) = -448.32790355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.1442510E+01 (-0.8375403E+00)
number of electron 325.9999922 magnetization
augmentation part 9.0146356 magnetization
Broyden mixing:
rms(total) = 0.99450E+00 rms(broyden)= 0.99194E+00
rms(prec ) = 0.10727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
1.2826 1.2826 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38450.97135550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04730996
PAW double counting = 30826.35913528 -30157.05121821
entropy T*S EENTRO = 0.00426427
eigenvalues EBANDS = -2644.07459611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89004991 eV
energy without entropy = -446.89431418 energy(sigma->0) = -446.89147133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4800204E+00 (-0.1321696E+01)
number of electron 325.9999914 magnetization
augmentation part 9.4220443 magnetization
Broyden mixing:
rms(total) = 0.55665E+00 rms(broyden)= 0.55226E+00
rms(prec ) = 0.64408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
2.2143 0.9621 0.9621 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38466.63268111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.34557885
PAW double counting = 32886.89011234 -32217.38831229
entropy T*S EENTRO = -0.01382650
eigenvalues EBANDS = -2629.40731126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.41002955 eV
energy without entropy = -446.39620305 energy(sigma->0) = -446.40542072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.3340914E+00 (-0.8845385E-01)
number of electron 325.9999926 magnetization
augmentation part 9.0940482 magnetization
Broyden mixing:
rms(total) = 0.59657E+00 rms(broyden)= 0.59242E+00
rms(prec ) = 0.67327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
2.2698 1.0465 1.0465 0.6943 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38496.65266101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38741564
PAW double counting = 34968.26270069 -34298.99778579
entropy T*S EENTRO = -0.00057208
eigenvalues EBANDS = -2601.87144601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07593815 eV
energy without entropy = -446.07536607 energy(sigma->0) = -446.07574745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2884550E+00 (-0.3576848E+00)
number of electron 325.9999915 magnetization
augmentation part 9.3011840 magnetization
Broyden mixing:
rms(total) = 0.32033E+00 rms(broyden)= 0.31530E+00
rms(prec ) = 0.36837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.3069 1.3302 0.9487 0.9487 0.5443 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38501.75483229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67126351
PAW double counting = 35000.70375282 -34331.34288259
entropy T*S EENTRO = -0.05255495
eigenvalues EBANDS = -2596.80864005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78748314 eV
energy without entropy = -445.73492819 energy(sigma->0) = -445.76996482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1420323E-01 (-0.1127210E+00)
number of electron 325.9999921 magnetization
augmentation part 9.1520278 magnetization
Broyden mixing:
rms(total) = 0.23002E+00 rms(broyden)= 0.22771E+00
rms(prec ) = 0.25737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.1985 1.7011 0.8635 0.8635 0.9432 0.5364 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38500.33116540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85315496
PAW double counting = 34982.92300506 -34313.53396383
entropy T*S EENTRO = -0.04804488
eigenvalues EBANDS = -2598.43267624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77327991 eV
energy without entropy = -445.72523503 energy(sigma->0) = -445.75726495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6316725E-02 (-0.6861817E-01)
number of electron 325.9999916 magnetization
augmentation part 9.2856953 magnetization
Broyden mixing:
rms(total) = 0.23754E+00 rms(broyden)= 0.23570E+00
rms(prec ) = 0.27368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
2.3265 2.3265 0.8775 0.8775 0.8854 0.8854 0.4680 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38500.00355402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77836648
PAW double counting = 34819.18544806 -34149.71175470
entropy T*S EENTRO = -0.06720031
eigenvalues EBANDS = -2598.75731255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77959663 eV
energy without entropy = -445.71239632 energy(sigma->0) = -445.75719653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2865594E-01 (-0.2472310E-01)
number of electron 325.9999920 magnetization
augmentation part 9.2074233 magnetization
Broyden mixing:
rms(total) = 0.51246E-01 rms(broyden)= 0.48168E-01
rms(prec ) = 0.54751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
2.7110 2.5263 1.0591 0.8563 0.8563 0.8971 0.8971 0.4495 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.71253814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87539118
PAW double counting = 34724.28319083 -34054.79268826
entropy T*S EENTRO = -0.07320384
eigenvalues EBANDS = -2599.12750288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75094070 eV
energy without entropy = -445.67773686 energy(sigma->0) = -445.72653942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7191924E-02 (-0.1556991E-02)
number of electron 325.9999920 magnetization
augmentation part 9.2111762 magnetization
Broyden mixing:
rms(total) = 0.55670E-01 rms(broyden)= 0.55509E-01
rms(prec ) = 0.63614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
2.7537 2.4883 1.1931 0.9014 0.9014 0.8026 0.8026 0.6499 0.4642 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.36014695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90970567
PAW double counting = 34649.89492235 -33980.37251900
entropy T*S EENTRO = -0.07306986
eigenvalues EBANDS = -2599.55343524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75813262 eV
energy without entropy = -445.68506276 energy(sigma->0) = -445.73377600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7770289E-03 (-0.4842969E-03)
number of electron 325.9999919 magnetization
augmentation part 9.2214277 magnetization
Broyden mixing:
rms(total) = 0.24224E-01 rms(broyden)= 0.24160E-01
rms(prec ) = 0.28056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
2.9026 2.4280 1.3061 0.9841 0.9841 0.8644 0.7759 0.7759 0.2961 0.4524
0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.66733883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93239573
PAW double counting = 34647.14070247 -33977.61909816
entropy T*S EENTRO = -0.07532186
eigenvalues EBANDS = -2599.26510535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75735559 eV
energy without entropy = -445.68203373 energy(sigma->0) = -445.73224830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1654276E-02 (-0.1808618E-03)
number of electron 325.9999919 magnetization
augmentation part 9.2279309 magnetization
Broyden mixing:
rms(total) = 0.13069E-01 rms(broyden)= 0.12745E-01
rms(prec ) = 0.16047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
2.9175 2.2566 2.2566 0.9030 0.9030 0.8728 0.8728 0.7797 0.7797 0.2961
0.4558 0.6547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38500.00187167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95881017
PAW double counting = 34649.04501045 -33979.52737890
entropy T*S EENTRO = -0.07738219
eigenvalues EBANDS = -2598.95260815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75900987 eV
energy without entropy = -445.68162768 energy(sigma->0) = -445.73321580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2701512E-02 (-0.4655130E-04)
number of electron 325.9999919 magnetization
augmentation part 9.2240948 magnetization
Broyden mixing:
rms(total) = 0.42392E-02 rms(broyden)= 0.42253E-02
rms(prec ) = 0.65086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
3.2592 2.4461 2.4029 0.9410 0.9410 1.1006 0.7827 0.7827 0.9437 0.8565
0.2961 0.4554 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38500.04862415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97851062
PAW double counting = 34658.28242413 -33988.77365602
entropy T*S EENTRO = -0.07697213
eigenvalues EBANDS = -2598.91980424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76171138 eV
energy without entropy = -445.68473925 energy(sigma->0) = -445.73605400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2464270E-02 (-0.6004425E-04)
number of electron 325.9999919 magnetization
augmentation part 9.2303932 magnetization
Broyden mixing:
rms(total) = 0.21925E-01 rms(broyden)= 0.21866E-01
rms(prec ) = 0.25537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
3.1952 2.4600 2.4600 0.9866 0.9866 1.0973 1.0973 0.7847 0.7847 0.8916
0.2961 0.4552 0.6464 0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.67734849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96830622
PAW double counting = 34644.53017282 -33975.02015238
entropy T*S EENTRO = -0.07791066
eigenvalues EBANDS = -2599.28365357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76417565 eV
energy without entropy = -445.68626499 energy(sigma->0) = -445.73820543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7326802E-03 (-0.4252187E-04)
number of electron 325.9999919 magnetization
augmentation part 9.2233403 magnetization
Broyden mixing:
rms(total) = 0.65300E-02 rms(broyden)= 0.62197E-02
rms(prec ) = 0.73333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
3.5927 2.3652 2.3652 1.6211 0.9230 0.9230 1.0237 1.0237 0.7902 0.7902
0.2961 0.4547 0.7023 0.7023 0.6580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.52267759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96939861
PAW double counting = 34648.70754976 -33979.19884648
entropy T*S EENTRO = -0.07643631
eigenvalues EBANDS = -2599.44030673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76490833 eV
energy without entropy = -445.68847202 energy(sigma->0) = -445.73942956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1430365E-02 (-0.2846830E-04)
number of electron 325.9999919 magnetization
augmentation part 9.2232120 magnetization
Broyden mixing:
rms(total) = 0.84159E-02 rms(broyden)= 0.83964E-02
rms(prec ) = 0.95850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
4.4333 2.8197 2.3665 1.9441 1.1333 1.1333 1.0078 1.0078 0.7885 0.7885
0.2961 0.7808 0.7808 0.4549 0.6469 0.5683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.22654145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96383196
PAW double counting = 34647.54783448 -33978.03622025
entropy T*S EENTRO = -0.07621877
eigenvalues EBANDS = -2599.73543507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76633870 eV
energy without entropy = -445.69011993 energy(sigma->0) = -445.74093244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.6248525E-03 (-0.1431475E-04)
number of electron 325.9999919 magnetization
augmentation part 9.2262391 magnetization
Broyden mixing:
rms(total) = 0.25601E-02 rms(broyden)= 0.24582E-02
rms(prec ) = 0.28720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
5.6952 2.9873 2.4766 1.5879 1.3097 1.3097 0.9827 0.9827 0.9038 0.9038
0.7591 0.7591 0.2961 0.4549 0.6687 0.6687 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.15744053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96454677
PAW double counting = 34651.32904341 -33981.81701140
entropy T*S EENTRO = -0.07685049
eigenvalues EBANDS = -2599.80566173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76696355 eV
energy without entropy = -445.69011306 energy(sigma->0) = -445.74134672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2608992E-03 (-0.7250838E-05)
number of electron 325.9999919 magnetization
augmentation part 9.2257486 magnetization
Broyden mixing:
rms(total) = 0.30080E-02 rms(broyden)= 0.30032E-02
rms(prec ) = 0.33784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
6.6204 3.1350 2.3787 2.1345 1.2799 1.0448 1.0448 0.9248 0.9248 0.2961
0.7714 0.7714 0.9225 0.8353 0.8353 0.4549 0.6211 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.16681217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96825967
PAW double counting = 34654.15396648 -33984.64327543
entropy T*S EENTRO = -0.07688438
eigenvalues EBANDS = -2599.79888903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76722445 eV
energy without entropy = -445.69034007 energy(sigma->0) = -445.74159632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1072998E-03 (-0.2394780E-05)
number of electron 325.9999919 magnetization
augmentation part 9.2251957 magnetization
Broyden mixing:
rms(total) = 0.10082E-02 rms(broyden)= 0.10007E-02
rms(prec ) = 0.11296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
6.7118 3.0617 2.2957 2.2248 1.3997 1.0265 1.0265 1.0669 1.0669 0.8950
0.8950 0.2961 0.7675 0.7675 0.7997 0.7997 0.4549 0.6155 0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.09572950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96523800
PAW double counting = 34652.91047124 -33983.39953818
entropy T*S EENTRO = -0.07678386
eigenvalues EBANDS = -2599.86739985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76733175 eV
energy without entropy = -445.69054789 energy(sigma->0) = -445.74173713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5172758E-04 (-0.1125855E-05)
number of electron 325.9999919 magnetization
augmentation part 9.2248215 magnetization
Broyden mixing:
rms(total) = 0.91280E-03 rms(broyden)= 0.89963E-03
rms(prec ) = 0.10500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
7.1159 2.9936 2.4474 2.4474 1.4230 1.4230 0.9826 0.9826 0.2961 0.9206
0.9206 0.9738 0.9738 0.7763 0.7763 0.8165 0.8165 0.4549 0.6264 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.07228033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96498693
PAW double counting = 34651.66933240 -33982.15852413
entropy T*S EENTRO = -0.07669050
eigenvalues EBANDS = -2599.89061825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76738348 eV
energy without entropy = -445.69069298 energy(sigma->0) = -445.74181998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6459783E-04 (-0.4637824E-06)
number of electron 325.9999919 magnetization
augmentation part 9.2245415 magnetization
Broyden mixing:
rms(total) = 0.19629E-02 rms(broyden)= 0.19592E-02
rms(prec ) = 0.22581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
7.3594 3.2006 2.6057 2.6057 1.6030 1.6030 1.0256 1.0256 0.2961 0.9142
0.9142 1.0110 1.0110 0.9791 0.7672 0.7672 0.4549 0.7815 0.7815 0.6208
0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.03829357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96448230
PAW double counting = 34651.26043611 -33981.74921041
entropy T*S EENTRO = -0.07661321
eigenvalues EBANDS = -2599.92465972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76744807 eV
energy without entropy = -445.69083487 energy(sigma->0) = -445.74191034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3433988E-04 (-0.3557779E-06)
number of electron 325.9999919 magnetization
augmentation part 9.2250889 magnetization
Broyden mixing:
rms(total) = 0.28841E-03 rms(broyden)= 0.26058E-03
rms(prec ) = 0.29474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
7.5454 3.1164 3.1164 2.4468 1.7865 1.4623 1.4623 1.0590 1.0590 0.2961
0.9120 0.9120 0.9849 0.9849 0.7688 0.7688 0.4549 0.8423 0.8423 0.8223
0.6216 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.02072259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96421212
PAW double counting = 34651.46954396 -33981.95800907
entropy T*S EENTRO = -0.07672019
eigenvalues EBANDS = -2599.94219707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76748241 eV
energy without entropy = -445.69076223 energy(sigma->0) = -445.74190902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1652556E-04 (-0.1895011E-06)
number of electron 325.9999919 magnetization
augmentation part 9.2252747 magnetization
Broyden mixing:
rms(total) = 0.55769E-03 rms(broyden)= 0.55141E-03
rms(prec ) = 0.63581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
7.6723 3.4897 2.9095 2.3636 2.0539 1.1035 1.1035 1.2673 1.2673 0.2961
1.0862 1.0862 0.8981 0.8981 0.7683 0.7683 0.9501 0.9501 0.4549 0.8041
0.8041 0.6222 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.01626123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96455559
PAW double counting = 34651.41672665 -33981.90541431
entropy T*S EENTRO = -0.07676775
eigenvalues EBANDS = -2599.94674831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76749894 eV
energy without entropy = -445.69073119 energy(sigma->0) = -445.74190969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5220740E-05 (-0.5407743E-07)
number of electron 325.9999919 magnetization
augmentation part 9.2252747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91453621
-Hartree energ DENC = -38499.01098248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96462251
PAW double counting = 34651.53421239 -33982.02310009
entropy T*S EENTRO = -0.07675084
eigenvalues EBANDS = -2599.95191607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76750416 eV
energy without entropy = -445.69075332 energy(sigma->0) = -445.74192055
--------------------------------------------------------------------------------------------------------
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 -89.9139 2 -89.9218 3 -89.9071 4 -89.8938 5 -90.0583
6 -90.0635 7 -89.7746 8 -90.2541 9 -89.7796 10 -90.2464
11 -89.9328 12 -89.8752 13 -89.9129 14 -89.8993 15 -89.9921
16 -90.1302 17 -90.1288 18 -89.9000 19 -90.2423 20 -89.9544
21 -90.2571 22 -89.9083 23 -89.9409 24 -89.9125 25 -89.8939
26 -90.0102 27 -90.0809 28 -89.7631 29 -90.2606 30 -89.7882
31 -90.2476 32 -89.8847 33 -89.9147 34 -89.8863 35 -89.9621
36 -90.1009 37 -90.2184 38 -89.9115 39 -90.2400 40 -89.9414
41 -90.2520 42 -90.1567 43 -76.1607 44 -76.7984 45 -77.0311
46 -77.0284 47 -76.7630 48 -76.3693 49 -77.0283 50 -77.0365
51 -76.4305 52 -76.8080 53 -77.0203 54 -77.0272 55 -76.8155
56 -76.5461 57 -77.0310 58 -77.0248 59 -39.9949 60 -40.3330
61 -40.3620 62 -39.9139 63 -39.8510 64 -40.3618 65 -40.3387
66 -40.0529 67 -39.9698 68 -40.3442 69 -40.3602 70 -39.9490
71 -40.3606 72 -40.3312 73 -37.2662 74 -68.2208 75 -80.3511
76 -79.4529 77 -80.3478 78 -79.7835 79 -77.7125 80 -79.4140
E-fermi : -0.9410 XC(G=0): -5.5328 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7829 2.00000
2 -24.2760 2.00000
3 -24.1332 2.00000
4 -23.4853 2.00000
5 -23.0354 2.00000
6 -21.8662 2.00000
7 -21.7675 2.00000
8 -21.7240 2.00000
9 -21.6314 2.00000
10 -21.2375 2.00000
11 -21.2361 2.00000
12 -21.2347 2.00000
13 -21.2315 2.00000
14 -21.0490 2.00000
15 -21.0211 2.00000
16 -20.7986 2.00000
17 -20.7384 2.00000
18 -20.6918 2.00000
19 -20.5717 2.00000
20 -20.5391 2.00000
21 -20.4530 2.00000
22 -20.1543 2.00000
23 -14.9918 2.00000
24 -12.4164 2.00000
25 -11.7282 2.00000
26 -11.4140 2.00000
27 -11.3430 2.00000
28 -10.9942 2.00000
29 -10.9344 2.00000
30 -10.7898 2.00000
31 -10.6254 2.00000
32 -10.4629 2.00000
33 -10.4592 2.00000
34 -10.3499 2.00000
35 -10.3340 2.00000
36 -10.2299 2.00000
37 -10.1616 2.00000
38 -10.1137 2.00000
39 -10.0999 2.00000
40 -10.0638 2.00000
41 -9.7193 2.00000
42 -9.6978 2.00000
43 -9.6783 2.00000
44 -9.6300 2.00000
45 -9.5392 2.00000
46 -9.3641 2.00000
47 -9.2703 2.00000
48 -9.2167 2.00000
49 -9.1092 2.00000
50 -8.8833 2.00000
51 -8.8758 2.00000
52 -8.7280 2.00000
53 -8.6900 2.00000
54 -8.5176 2.00000
55 -8.3327 2.00000
56 -8.1340 2.00000
57 -7.9065 2.00000
58 -7.8763 2.00000
59 -7.8112 2.00000
60 -7.7669 2.00000
61 -7.6982 2.00000
62 -7.6523 2.00000
63 -7.5210 2.00000
64 -7.3314 2.00000
65 -7.1698 2.00000
66 -7.0505 2.00000
67 -7.0172 2.00000
68 -6.9697 2.00000
69 -6.9008 2.00000
70 -6.8985 2.00000
71 -6.7998 2.00000
72 -6.6958 2.00000
73 -6.6584 2.00000
74 -6.5522 2.00000
75 -6.4256 2.00000
76 -6.3394 2.00000
77 -6.3271 2.00000
78 -6.2807 2.00000
79 -6.1899 2.00000
80 -5.9236 2.00000
81 -5.8950 2.00000
82 -5.8565 2.00000
83 -5.7731 2.00000
84 -5.7572 2.00000
85 -5.6312 2.00000
86 -5.5700 2.00000
87 -5.5445 2.00000
88 -5.4917 2.00000
89 -5.4766 2.00000
90 -5.2527 2.00000
91 -5.1791 2.00000
92 -5.1694 2.00000
93 -5.0919 2.00000
94 -5.0573 2.00000
95 -5.0516 2.00000
96 -5.0475 2.00000
97 -4.9251 2.00000
98 -4.8557 2.00000
99 -4.8335 2.00000
100 -4.7821 2.00000
101 -4.7730 2.00000
102 -4.7455 2.00000
103 -4.7019 2.00000
104 -4.6810 2.00000
105 -4.6671 2.00000
106 -4.6347 2.00000
107 -4.6200 2.00000
108 -4.5262 2.00000
109 -4.4905 2.00000
110 -4.4809 2.00000
111 -4.4465 2.00000
112 -4.3418 2.00000
113 -4.3062 2.00000
114 -4.2473 2.00000
115 -4.2089 2.00000
116 -4.1740 2.00000
117 -4.1567 2.00000
118 -4.1363 2.00000
119 -4.0717 2.00000
120 -4.0493 2.00000
121 -3.9695 2.00000
122 -3.8901 2.00000
123 -3.8224 2.00000
124 -3.7838 2.00000
125 -3.7230 2.00000
126 -3.6790 2.00000
127 -3.6339 2.00000
128 -3.6128 2.00000
129 -3.5662 2.00000
130 -3.5413 2.00000
131 -3.5166 2.00000
132 -3.4744 2.00000
133 -3.4577 2.00000
134 -3.3550 2.00000
135 -3.2384 2.00000
136 -3.2096 2.00000
137 -3.0463 2.00000
138 -2.6705 2.00000
139 -2.6653 2.00000
140 -2.5981 2.00000
141 -2.4920 2.00000
142 -2.4059 2.00000
143 -2.3868 2.00000
144 -2.3659 2.00000
145 -2.3499 2.00000
146 -2.2963 2.00000
147 -2.2861 2.00000
148 -2.2759 2.00000
149 -2.2455 2.00000
150 -2.1503 2.00000
151 -2.0702 2.00000
152 -2.0209 2.00000
153 -2.0064 2.00000
154 -1.9427 2.00000
155 -1.9115 2.00000
156 -1.9056 2.00000
157 -1.8374 2.00000
158 -1.7550 2.00000
159 -1.6609 2.00000
160 -1.5004 2.00056
161 -1.1137 2.00904
162 -0.9889 1.39268
163 -0.9439 1.02467
164 -0.6565 -0.06185
165 0.2527 -0.00000
166 0.5767 -0.00000
167 0.5849 -0.00000
168 0.6460 -0.00000
169 0.6497 -0.00000
170 0.6506 -0.00000
171 0.8345 -0.00000
172 0.8611 -0.00000
173 0.9149 -0.00000
174 0.9229 -0.00000
175 0.9998 -0.00000
176 1.1285 -0.00000
177 1.1640 -0.00000
178 1.3082 -0.00000
179 1.5350 -0.00000
180 1.5542 -0.00000
181 1.6498 -0.00000
182 1.6649 -0.00000
183 2.0086 -0.00000
184 2.0193 -0.00000
185 2.0776 -0.00000
186 2.1610 -0.00000
187 2.2183 -0.00000
188 2.2418 -0.00000
189 2.3438 -0.00000
190 2.3782 -0.00000
191 2.4104 -0.00000
192 2.4271 -0.00000
193 2.4788 -0.00000
194 2.5201 -0.00000
195 2.5557 -0.00000
196 2.7445 -0.00000
197 2.7520 -0.00000
198 2.7934 -0.00000
199 2.9316 -0.00000
200 3.0384 -0.00000
201 3.1143 -0.00000
202 3.1255 -0.00000
203 3.1325 -0.00000
204 3.1595 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7820 2.00000
2 -24.2749 2.00000
3 -24.1331 2.00000
4 -23.4859 2.00000
5 -23.0337 2.00000
6 -21.8653 2.00000
7 -21.6113 2.00000
8 -21.6082 2.00000
9 -21.5777 2.00000
10 -21.5752 2.00000
11 -21.4689 2.00000
12 -21.4419 2.00000
13 -20.9190 2.00000
14 -20.9167 2.00000
15 -20.8802 2.00000
16 -20.8766 2.00000
17 -20.6912 2.00000
18 -20.6425 2.00000
19 -20.6288 2.00000
20 -20.5555 2.00000
21 -20.5246 2.00000
22 -20.1548 2.00000
23 -14.9907 2.00000
24 -11.8890 2.00000
25 -11.8803 2.00000
26 -11.2499 2.00000
27 -11.2381 2.00000
28 -11.0046 2.00000
29 -10.9987 2.00000
30 -10.8821 2.00000
31 -10.8713 2.00000
32 -10.7208 2.00000
33 -10.6907 2.00000
34 -10.5701 2.00000
35 -10.5469 2.00000
36 -10.3537 2.00000
37 -10.3511 2.00000
38 -10.3252 2.00000
39 -10.3116 2.00000
40 -9.7626 2.00000
41 -9.7345 2.00000
42 -9.6320 2.00000
43 -9.6119 2.00000
44 -9.5852 2.00000
45 -9.4539 2.00000
46 -9.4483 2.00000
47 -9.4353 2.00000
48 -9.3378 2.00000
49 -9.3073 2.00000
50 -8.7283 2.00000
51 -8.6985 2.00000
52 -8.5779 2.00000
53 -8.5152 2.00000
54 -8.4977 2.00000
55 -8.4205 2.00000
56 -8.2638 2.00000
57 -8.0841 2.00000
58 -7.7247 2.00000
59 -7.6488 2.00000
60 -7.5973 2.00000
61 -7.5855 2.00000
62 -7.4979 2.00000
63 -7.4047 2.00000
64 -7.2983 2.00000
65 -7.0699 2.00000
66 -6.9296 2.00000
67 -6.8334 2.00000
68 -6.7545 2.00000
69 -6.7143 2.00000
70 -6.6645 2.00000
71 -6.5006 2.00000
72 -6.4371 2.00000
73 -6.3765 2.00000
74 -6.2500 2.00000
75 -6.1003 2.00000
76 -6.0431 2.00000
77 -6.0105 2.00000
78 -5.9827 2.00000
79 -5.8665 2.00000
80 -5.8414 2.00000
81 -5.8229 2.00000
82 -5.7215 2.00000
83 -5.6274 2.00000
84 -5.5196 2.00000
85 -5.5164 2.00000
86 -5.4459 2.00000
87 -5.4289 2.00000
88 -5.4100 2.00000
89 -5.3941 2.00000
90 -5.3098 2.00000
91 -5.2847 2.00000
92 -5.2717 2.00000
93 -5.2076 2.00000
94 -5.1923 2.00000
95 -5.1267 2.00000
96 -5.0635 2.00000
97 -5.0279 2.00000
98 -5.0044 2.00000
99 -4.9830 2.00000
100 -4.9382 2.00000
101 -4.9218 2.00000
102 -4.8448 2.00000
103 -4.7696 2.00000
104 -4.7354 2.00000
105 -4.6717 2.00000
106 -4.6107 2.00000
107 -4.5919 2.00000
108 -4.5569 2.00000
109 -4.5471 2.00000
110 -4.5077 2.00000
111 -4.4726 2.00000
112 -4.3948 2.00000
113 -4.3596 2.00000
114 -4.3417 2.00000
115 -4.2834 2.00000
116 -4.2504 2.00000
117 -4.2229 2.00000
118 -4.1881 2.00000
119 -4.1260 2.00000
120 -4.0555 2.00000
121 -4.0369 2.00000
122 -3.9754 2.00000
123 -3.9383 2.00000
124 -3.9224 2.00000
125 -3.8468 2.00000
126 -3.8372 2.00000
127 -3.7684 2.00000
128 -3.7596 2.00000
129 -3.6746 2.00000
130 -3.6323 2.00000
131 -3.5056 2.00000
132 -3.4125 2.00000
133 -3.3899 2.00000
134 -3.3638 2.00000
135 -3.3079 2.00000
136 -3.2920 2.00000
137 -3.2609 2.00000
138 -3.1596 2.00000
139 -3.1126 2.00000
140 -3.1030 2.00000
141 -3.0613 2.00000
142 -3.0345 2.00000
143 -2.9444 2.00000
144 -2.9323 2.00000
145 -2.6304 2.00000
146 -2.5779 2.00000
147 -2.3918 2.00000
148 -2.3883 2.00000
149 -2.2745 2.00000
150 -2.2663 2.00000
151 -2.2045 2.00000
152 -2.1993 2.00000
153 -2.0977 2.00000
154 -2.0891 2.00000
155 -1.9853 2.00000
156 -1.9431 2.00000
157 -1.9317 2.00000
158 -1.9177 2.00000
159 -1.9011 2.00000
160 -1.8561 2.00000
161 -1.8039 2.00000
162 -1.7160 2.00000
163 -1.6917 2.00000
164 -0.9478 1.05775
165 0.3302 -0.00000
166 0.3393 -0.00000
167 0.7916 -0.00000
168 0.7955 -0.00000
169 1.4452 -0.00000
170 1.5090 -0.00000
171 1.5703 -0.00000
172 1.5787 -0.00000
173 1.5943 -0.00000
174 1.6115 -0.00000
175 1.7288 -0.00000
176 1.7428 -0.00000
177 1.9189 -0.00000
178 1.9429 -0.00000
179 2.1383 -0.00000
180 2.1705 -0.00000
181 2.1896 -0.00000
182 2.2051 -0.00000
183 2.3110 -0.00000
184 2.3132 -0.00000
185 2.3197 -0.00000
186 2.3467 -0.00000
187 2.3569 -0.00000
188 2.3714 -0.00000
189 2.5374 -0.00000
190 2.5528 -0.00000
191 2.5846 -0.00000
192 2.6048 -0.00000
193 2.7628 -0.00000
194 2.7882 -0.00000
195 3.2520 -0.00000
196 3.2698 -0.00000
197 3.3606 -0.00000
198 3.3818 -0.00000
199 3.4299 -0.00000
200 3.4437 -0.00000
201 3.4866 -0.00000
202 3.4893 -0.00000
203 3.5737 -0.00000
204 3.6191 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7824 2.00000
2 -24.2755 2.00000
3 -24.1326 2.00000
4 -23.4850 2.00000
5 -23.0349 2.00000
6 -21.8657 2.00000
7 -21.7509 2.00000
8 -21.7414 2.00000
9 -21.6312 2.00000
10 -21.2367 2.00000
11 -21.2359 2.00000
12 -21.2351 2.00000
13 -21.2318 2.00000
14 -21.0489 2.00000
15 -21.0210 2.00000
16 -20.7753 2.00000
17 -20.7598 2.00000
18 -20.6955 2.00000
19 -20.5665 2.00000
20 -20.5375 2.00000
21 -20.4547 2.00000
22 -20.1548 2.00000
23 -14.9917 2.00000
24 -12.1721 2.00000
25 -12.1310 2.00000
26 -11.5232 2.00000
27 -11.4660 2.00000
28 -10.8759 2.00000
29 -10.7878 2.00000
30 -10.4161 2.00000
31 -10.4000 2.00000
32 -10.3908 2.00000
33 -10.3672 2.00000
34 -10.3033 2.00000
35 -10.2296 2.00000
36 -10.2090 2.00000
37 -10.1934 2.00000
38 -10.1579 2.00000
39 -10.1344 2.00000
40 -10.1080 2.00000
41 -10.0743 2.00000
42 -9.7467 2.00000
43 -9.7233 2.00000
44 -9.6883 2.00000
45 -9.6480 2.00000
46 -9.4116 2.00000
47 -9.3630 2.00000
48 -9.3445 2.00000
49 -9.1625 2.00000
50 -8.8488 2.00000
51 -8.8400 2.00000
52 -8.7965 2.00000
53 -8.7403 2.00000
54 -8.3386 2.00000
55 -8.3190 2.00000
56 -8.3053 2.00000
57 -8.2303 2.00000
58 -7.8407 2.00000
59 -7.7984 2.00000
60 -7.7280 2.00000
61 -7.6624 2.00000
62 -7.4747 2.00000
63 -7.3381 2.00000
64 -7.0356 2.00000
65 -6.9746 2.00000
66 -6.9289 2.00000
67 -6.9080 2.00000
68 -6.9009 2.00000
69 -6.8874 2.00000
70 -6.8517 2.00000
71 -6.7840 2.00000
72 -6.6977 2.00000
73 -6.6637 2.00000
74 -6.6173 2.00000
75 -6.4584 2.00000
76 -6.3759 2.00000
77 -6.3279 2.00000
78 -6.2495 2.00000
79 -6.1941 2.00000
80 -6.1390 2.00000
81 -5.9839 2.00000
82 -5.8560 2.00000
83 -5.8180 2.00000
84 -5.6007 2.00000
85 -5.5509 2.00000
86 -5.4986 2.00000
87 -5.4833 2.00000
88 -5.4709 2.00000
89 -5.4597 2.00000
90 -5.4390 2.00000
91 -5.4224 2.00000
92 -5.3610 2.00000
93 -5.2864 2.00000
94 -5.2218 2.00000
95 -5.1768 2.00000
96 -5.1127 2.00000
97 -5.0858 2.00000
98 -4.9975 2.00000
99 -4.8537 2.00000
100 -4.8467 2.00000
101 -4.8189 2.00000
102 -4.7679 2.00000
103 -4.7362 2.00000
104 -4.6781 2.00000
105 -4.6278 2.00000
106 -4.6162 2.00000
107 -4.5841 2.00000
108 -4.5592 2.00000
109 -4.5381 2.00000
110 -4.4422 2.00000
111 -4.4111 2.00000
112 -4.3456 2.00000
113 -4.3288 2.00000
114 -4.2914 2.00000
115 -4.2042 2.00000
116 -4.1658 2.00000
117 -4.1282 2.00000
118 -4.0151 2.00000
119 -4.0017 2.00000
120 -3.9538 2.00000
121 -3.7995 2.00000
122 -3.7470 2.00000
123 -3.6821 2.00000
124 -3.6674 2.00000
125 -3.6098 2.00000
126 -3.5375 2.00000
127 -3.5142 2.00000
128 -3.4942 2.00000
129 -3.4868 2.00000
130 -3.4728 2.00000
131 -3.4293 2.00000
132 -3.3976 2.00000
133 -3.3762 2.00000
134 -3.2017 2.00000
135 -3.1884 2.00000
136 -3.0552 2.00000
137 -3.0296 2.00000
138 -2.9928 2.00000
139 -2.8775 2.00000
140 -2.8009 2.00000
141 -2.7487 2.00000
142 -2.7331 2.00000
143 -2.6783 2.00000
144 -2.6360 2.00000
145 -2.3258 2.00000
146 -2.2722 2.00000
147 -2.2658 2.00000
148 -2.2203 2.00000
149 -2.1145 2.00000
150 -2.0752 2.00000
151 -2.0380 2.00000
152 -2.0227 2.00000
153 -1.9415 2.00000
154 -1.9101 2.00000
155 -1.8603 2.00000
156 -1.7288 2.00000
157 -1.6926 2.00000
158 -1.6367 2.00001
159 -1.6013 2.00003
160 -1.3123 2.02470
161 -1.3007 2.02899
162 -1.0106 1.55112
163 -0.9432 1.01839
164 -0.9282 0.89194
165 0.2895 -0.00000
166 0.3577 -0.00000
167 0.9004 -0.00000
168 0.9153 -0.00000
169 0.9263 -0.00000
170 0.9382 -0.00000
171 1.0001 -0.00000
172 1.0271 -0.00000
173 1.0352 -0.00000
174 1.0483 -0.00000
175 1.0582 -0.00000
176 1.0866 -0.00000
177 1.1157 -0.00000
178 1.1726 -0.00000
179 1.4403 -0.00000
180 1.4725 -0.00000
181 1.6144 -0.00000
182 1.6484 -0.00000
183 1.6983 -0.00000
184 1.7705 -0.00000
185 1.8022 -0.00000
186 1.8356 -0.00000
187 1.8937 -0.00000
188 1.9397 -0.00000
189 2.0336 -0.00000
190 2.0611 -0.00000
191 2.3081 -0.00000
192 2.4225 -0.00000
193 2.4392 -0.00000
194 2.4570 -0.00000
195 2.5135 -0.00000
196 2.5261 -0.00000
197 2.5675 -0.00000
198 2.6491 -0.00000
199 2.8229 -0.00000
200 2.9102 -0.00000
201 3.0089 -0.00000
202 3.0421 -0.00000
203 3.1003 -0.00000
204 3.1177 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7824 2.00000
2 -24.2749 2.00000
3 -24.1333 2.00000
4 -23.4861 2.00000
5 -23.0341 2.00000
6 -21.8655 2.00000
7 -21.5995 2.00000
8 -21.5945 2.00000
9 -21.5918 2.00000
10 -21.5895 2.00000
11 -21.4692 2.00000
12 -21.4422 2.00000
13 -20.9040 2.00000
14 -20.9025 2.00000
15 -20.8944 2.00000
16 -20.8892 2.00000
17 -20.6981 2.00000
18 -20.6350 2.00000
19 -20.6276 2.00000
20 -20.5534 2.00000
21 -20.5282 2.00000
22 -20.1551 2.00000
23 -14.9908 2.00000
24 -11.6601 2.00000
25 -11.6570 2.00000
26 -11.6276 2.00000
27 -11.6124 2.00000
28 -11.0854 2.00000
29 -11.0772 2.00000
30 -11.0454 2.00000
31 -11.0255 2.00000
32 -10.5517 2.00000
33 -10.5151 2.00000
34 -10.4579 2.00000
35 -10.4398 2.00000
36 -10.0417 2.00000
37 -9.9743 2.00000
38 -9.9113 2.00000
39 -9.9030 2.00000
40 -9.8994 2.00000
41 -9.8844 2.00000
42 -9.8710 2.00000
43 -9.8462 2.00000
44 -9.5212 2.00000
45 -9.4971 2.00000
46 -9.4755 2.00000
47 -9.4717 2.00000
48 -9.4231 2.00000
49 -9.3650 2.00000
50 -9.2544 2.00000
51 -9.2065 2.00000
52 -8.4488 2.00000
53 -8.2935 2.00000
54 -8.2800 2.00000
55 -8.2737 2.00000
56 -8.2642 2.00000
57 -8.2180 2.00000
58 -8.1652 2.00000
59 -7.9540 2.00000
60 -7.4591 2.00000
61 -7.2825 2.00000
62 -7.0920 2.00000
63 -7.0572 2.00000
64 -6.9989 2.00000
65 -6.9274 2.00000
66 -6.9024 2.00000
67 -6.8813 2.00000
68 -6.8022 2.00000
69 -6.7906 2.00000
70 -6.7278 2.00000
71 -6.5825 2.00000
72 -6.5237 2.00000
73 -6.4962 2.00000
74 -6.4221 2.00000
75 -6.3736 2.00000
76 -6.2252 2.00000
77 -6.1038 2.00000
78 -6.0490 2.00000
79 -5.8979 2.00000
80 -5.8647 2.00000
81 -5.8031 2.00000
82 -5.6117 2.00000
83 -5.6029 2.00000
84 -5.5893 2.00000
85 -5.5742 2.00000
86 -5.4595 2.00000
87 -5.4068 2.00000
88 -5.3416 2.00000
89 -5.3140 2.00000
90 -5.2781 2.00000
91 -5.2416 2.00000
92 -5.2145 2.00000
93 -5.1871 2.00000
94 -5.1835 2.00000
95 -5.1679 2.00000
96 -5.1479 2.00000
97 -5.1087 2.00000
98 -5.0951 2.00000
99 -4.9614 2.00000
100 -4.9256 2.00000
101 -4.8910 2.00000
102 -4.8294 2.00000
103 -4.7062 2.00000
104 -4.6500 2.00000
105 -4.5321 2.00000
106 -4.5018 2.00000
107 -4.4100 2.00000
108 -4.3929 2.00000
109 -4.3886 2.00000
110 -4.3844 2.00000
111 -4.3660 2.00000
112 -4.3551 2.00000
113 -4.2621 2.00000
114 -4.2275 2.00000
115 -4.2083 2.00000
116 -4.1765 2.00000
117 -4.1116 2.00000
118 -4.0954 2.00000
119 -4.0850 2.00000
120 -4.0614 2.00000
121 -4.0476 2.00000
122 -4.0308 2.00000
123 -4.0266 2.00000
124 -3.9772 2.00000
125 -3.9280 2.00000
126 -3.8577 2.00000
127 -3.8290 2.00000
128 -3.8128 2.00000
129 -3.7635 2.00000
130 -3.7274 2.00000
131 -3.6692 2.00000
132 -3.6350 2.00000
133 -3.5565 2.00000
134 -3.4877 2.00000
135 -3.4643 2.00000
136 -3.2997 2.00000
137 -3.2471 2.00000
138 -3.2109 2.00000
139 -3.1918 2.00000
140 -3.0396 2.00000
141 -3.0040 2.00000
142 -2.9797 2.00000
143 -2.9365 2.00000
144 -2.9207 2.00000
145 -2.5501 2.00000
146 -2.5220 2.00000
147 -2.4885 2.00000
148 -2.4836 2.00000
149 -2.4420 2.00000
150 -2.4256 2.00000
151 -2.3750 2.00000
152 -2.3518 2.00000
153 -2.0038 2.00000
154 -1.9838 2.00000
155 -1.9458 2.00000
156 -1.9408 2.00000
157 -1.9076 2.00000
158 -1.8656 2.00000
159 -1.8496 2.00000
160 -1.7811 2.00000
161 -1.7292 2.00000
162 -1.6896 2.00000
163 -1.6653 2.00000
164 -0.9483 1.06196
165 1.0726 -0.00000
166 1.0834 -0.00000
167 1.0982 -0.00000
168 1.1039 -0.00000
169 1.1968 -0.00000
170 1.2067 -0.00000
171 1.2220 -0.00000
172 1.2312 -0.00000
173 1.2656 -0.00000
174 1.2816 -0.00000
175 1.3406 -0.00000
176 1.3433 -0.00000
177 1.6656 -0.00000
178 1.7070 -0.00000
179 1.7180 -0.00000
180 1.7339 -0.00000
181 2.0797 -0.00000
182 2.0890 -0.00000
183 2.1184 -0.00000
184 2.1226 -0.00000
185 2.5907 -0.00000
186 2.6184 -0.00000
187 2.6419 -0.00000
188 2.6644 -0.00000
189 2.7112 -0.00000
190 2.7526 -0.00000
191 2.8495 -0.00000
192 2.9259 -0.00000
193 3.0804 -0.00000
194 3.0911 -0.00000
195 3.1030 -0.00000
196 3.1112 -0.00000
197 3.2483 -0.00000
198 3.2805 -0.00000
199 3.2909 -0.00000
200 3.3234 -0.00000
201 3.6820 -0.00000
202 3.7102 -0.00000
203 3.7455 -0.00000
204 3.7595 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.201 26.794 0.002 0.001 0.000 0.003 0.002 0.000
26.794 37.393 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013
0.003 0.004 8.013 -0.001 -0.000 14.952 -0.001 -0.000
0.002 0.003 -0.001 8.013 -0.000 -0.001 14.952 -0.000
0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.952
total augmentation occupancy for first ion, spin component: 1
5.532 -2.064 -0.005 0.020 -0.005 0.005 -0.005 0.002
-2.064 0.884 -0.015 -0.028 0.003 0.001 0.006 -0.001
-0.005 -0.015 2.986 0.006 0.006 -0.667 0.003 -0.002
0.020 -0.028 0.006 2.896 0.007 0.003 -0.649 -0.002
-0.005 0.003 0.006 0.007 2.861 -0.002 -0.002 -0.635
0.005 0.001 -0.667 0.003 -0.002 0.158 -0.002 0.001
-0.005 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000
0.002 -0.001 -0.002 -0.002 -0.635 0.001 0.000 0.149
------------------------ 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 29963.44212-35745.54087 29592.94749 107.46230 29.62574 63.97931
Hartree 34360.94795-29369.32291 33507.28465 39.23812 44.08771 52.09144
E(xc) -1328.17096 -1329.70154 -1327.47941 0.31514 -0.16394 -0.07951
Local -68582.32777 60847.49796-67321.99777 -144.17535 -82.07692 -120.64266
n-local 890.77656 907.14476 908.09814 -0.76527 0.42723 3.15965
augment -22.57145 -20.46994 -24.07755 -0.44021 0.39805 0.73695
Kinetic 4566.85237 4545.42642 4503.58401 -2.84566 7.48330 -0.39851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4945361 -20.4094546 -17.0837960 -1.2109401 -0.2188384 -1.1533306
in kB -4.9472596 -15.5470489 -13.0137045 -0.9224423 -0.1667017 -0.8785579
external PRESSURE = -11.1693377 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.336E+00 0.145E+03 0.299E+01 0.314E+00 -.146E+03 -.346E+01 0.257E-01 0.579E+00 0.470E+00 0.100E-05 0.355E-03 0.745E-04
-.187E+00 0.877E+02 -.275E+01 0.160E+00 -.880E+02 0.242E+01 0.235E-01 0.249E+00 0.333E+00 0.952E-05 0.141E-04 -.673E-04
-.277E+00 0.146E+03 -.207E+01 0.252E+00 -.147E+03 0.260E+01 0.328E-01 0.478E+00 -.518E+00 -.145E-05 0.337E-03 -.101E-03
0.172E+00 0.928E+02 -.107E+01 -.189E+00 -.923E+02 0.101E+01 0.260E-01 -.474E+00 0.793E-01 -.332E-05 0.624E-04 -.105E-03
0.680E+01 -.308E+02 0.617E+02 -.554E+01 0.315E+02 -.626E+02 -.122E+01 -.705E+00 0.949E+00 0.173E-03 -.200E-02 -.523E-03
0.125E+02 -.341E+02 -.346E+02 -.126E+02 0.332E+02 0.361E+02 0.143E+00 0.881E+00 -.150E+01 -.625E-04 -.180E-02 -.601E-04
-.648E+00 0.334E+02 0.139E+01 0.618E+00 -.326E+02 -.223E+01 0.466E-01 -.828E+00 0.834E+00 0.166E-04 -.271E-03 -.185E-03
-.288E+01 0.213E+03 0.515E+02 0.289E+01 -.212E+03 -.530E+02 0.261E-03 -.106E+01 0.146E+01 -.470E-05 0.744E-03 -.163E-03
0.197E+01 0.335E+02 -.378E+00 -.189E+01 -.327E+02 0.124E+01 -.811E-01 -.773E+00 -.852E+00 -.716E-05 -.375E-03 -.142E-03
-.285E+01 0.215E+03 -.504E+02 0.287E+01 -.214E+03 0.518E+02 -.893E-02 -.130E+01 -.143E+01 -.102E-06 0.626E-03 -.175E-03
0.145E+02 -.381E+03 0.182E+02 -.117E+02 0.381E+03 -.170E+02 -.279E+01 0.372E+00 -.109E+01 -.268E-02 -.360E-02 -.352E-02
-.428E+00 0.145E+03 0.239E+01 0.403E+00 -.145E+03 -.275E+01 0.285E-01 0.169E+00 0.365E+00 0.323E-05 0.393E-03 0.355E-04
-.544E+00 0.916E+02 0.182E+01 0.519E+00 -.911E+02 -.172E+01 0.378E-01 -.502E+00 -.101E+00 0.805E-05 0.182E-03 0.580E-04
-.345E+00 0.143E+03 -.410E+01 0.334E+00 -.143E+03 0.427E+01 0.184E-01 0.442E+00 -.165E+00 -.759E-06 0.405E-03 -.867E-05
0.706E-01 0.838E+02 0.326E+01 -.871E-01 -.842E+02 -.271E+01 0.160E-01 0.460E+00 -.571E+00 -.690E-05 0.129E-03 0.131E-03
-.299E+01 -.329E+02 0.383E+02 0.299E+01 0.320E+02 -.394E+02 0.378E-02 0.885E+00 0.116E+01 0.103E-03 -.178E-02 -.240E-03
0.125E+02 -.996E+01 -.291E+02 -.123E+02 0.116E+02 0.306E+02 -.196E+00 -.152E+01 -.153E+01 -.191E-03 -.207E-02 0.858E-03
-.743E-01 0.316E+02 0.201E+00 0.244E+00 -.307E+02 -.703E+00 -.171E+00 -.887E+00 0.493E+00 0.573E-04 -.646E-03 -.147E-04
-.286E+01 0.216E+03 0.509E+02 0.288E+01 -.215E+03 -.524E+02 -.928E-02 -.133E+01 0.146E+01 -.724E-05 0.646E-03 0.190E-03
0.105E+01 0.254E+02 -.360E+01 -.111E+01 -.248E+02 0.377E+01 0.609E-01 -.651E+00 -.166E+00 -.502E-04 -.587E-03 0.346E-03
-.293E+01 0.214E+03 -.522E+02 0.294E+01 -.212E+03 0.538E+02 -.867E-02 -.104E+01 -.161E+01 -.405E-06 0.765E-03 0.153E-03
-.106E+00 0.146E+03 0.301E+01 0.899E-01 -.146E+03 -.349E+01 0.175E-01 0.521E+00 0.477E+00 0.719E-06 0.353E-03 0.724E-04
0.239E+00 0.878E+02 -.314E+01 -.228E+00 -.880E+02 0.274E+01 -.472E-02 0.244E+00 0.395E+00 -.940E-05 0.305E-05 -.698E-04
-.277E+00 0.145E+03 -.212E+01 0.238E+00 -.146E+03 0.263E+01 0.380E-01 0.521E+00 -.497E+00 0.206E-05 0.333E-03 -.103E-03
0.955E-02 0.926E+02 -.753E+00 0.405E-01 -.921E+02 0.743E+00 -.528E-01 -.491E+00 0.217E-01 0.605E-05 0.554E-04 -.112E-03
0.226E+01 0.105E+02 0.563E+02 -.183E+01 -.876E+01 -.573E+02 -.425E+00 -.175E+01 0.108E+01 -.150E-03 -.236E-02 -.766E-03
-.111E+02 -.371E+02 -.359E+02 0.105E+02 0.363E+02 0.374E+02 0.675E+00 0.804E+00 -.154E+01 0.369E-04 -.202E-02 -.161E-03
0.292E+00 0.363E+02 0.840E+00 -.360E+00 -.352E+02 -.190E+01 0.744E-01 -.109E+01 0.107E+01 -.219E-04 -.296E-03 -.171E-03
-.274E+01 0.213E+03 0.511E+02 0.274E+01 -.212E+03 -.526E+02 0.644E-02 -.103E+01 0.155E+01 -.115E-05 0.740E-03 -.164E-03
-.100E+01 0.321E+02 -.204E+01 0.116E+01 -.315E+02 0.276E+01 -.139E+00 -.625E+00 -.727E+00 0.160E-04 -.416E-03 -.142E-03
-.274E+01 0.214E+03 -.505E+02 0.274E+01 -.213E+03 0.520E+02 -.189E-02 -.127E+01 -.142E+01 -.467E-05 0.616E-03 -.177E-03
-.148E+00 0.145E+03 0.291E+01 0.115E+00 -.145E+03 -.317E+01 0.354E-01 0.218E+00 0.254E+00 -.143E-05 0.388E-03 0.357E-04
0.586E+00 0.916E+02 0.187E+01 -.537E+00 -.912E+02 -.177E+01 -.557E-01 -.441E+00 -.107E+00 -.538E-05 0.168E-03 0.574E-04
-.125E+00 0.144E+03 -.351E+01 0.992E-01 -.144E+03 0.378E+01 0.225E-01 0.369E+00 -.270E+00 -.955E-08 0.403E-03 -.380E-05
-.121E+00 0.863E+02 0.271E+01 0.129E+00 -.866E+02 -.228E+01 -.309E-02 0.353E+00 -.446E+00 0.602E-05 0.106E-03 0.133E-03
0.951E+01 -.254E+02 0.371E+02 -.976E+01 0.244E+02 -.381E+02 0.272E+00 0.929E+00 0.983E+00 -.138E-03 -.195E-02 -.145E-03
-.668E+01 0.566E+01 -.467E+02 0.666E+01 -.510E+01 0.486E+02 0.219E-01 -.514E+00 -.186E+01 0.229E-03 -.225E-02 0.930E-03
0.156E+01 0.335E+02 -.842E+00 -.154E+01 -.326E+02 0.369E+00 -.257E-01 -.888E+00 0.488E+00 -.509E-04 -.760E-03 -.446E-04
-.286E+01 0.216E+03 0.509E+02 0.287E+01 -.215E+03 -.524E+02 -.472E-02 -.134E+01 0.147E+01 0.169E-05 0.654E-03 0.177E-03
-.157E+01 0.321E+02 -.139E+01 0.150E+01 -.315E+02 0.169E+01 0.766E-01 -.664E+00 -.287E+00 0.465E-04 -.669E-03 0.330E-03
-.281E+01 0.214E+03 -.521E+02 0.280E+01 -.213E+03 0.537E+02 0.476E-02 -.111E+01 -.152E+01 -.403E-05 0.780E-03 0.167E-03
0.129E+02 -.368E+03 -.361E+02 -.158E+02 0.370E+03 0.342E+02 0.281E+01 -.208E+01 0.192E+01 0.323E-02 -.393E-02 0.327E-02
-.589E+01 -.171E+03 0.469E+01 0.830E+01 0.172E+03 0.147E+02 -.247E+01 -.186E+00 -.193E+02 -.112E-02 -.681E-02 -.203E-02
0.526E+01 -.436E+03 0.183E+01 0.169E+02 0.457E+03 0.416E+01 -.221E+02 -.213E+02 -.600E+01 -.113E-03 -.382E-02 -.236E-03
0.259E+02 0.628E+03 0.499E+02 -.495E+02 -.649E+03 -.563E+02 0.237E+02 0.210E+02 0.642E+01 -.738E-05 0.173E-02 -.315E-03
0.262E+02 0.629E+03 -.499E+02 -.500E+02 -.650E+03 0.564E+02 0.239E+02 0.210E+02 -.652E+01 -.192E-04 0.986E-03 -.222E-03
-.554E+01 -.425E+03 0.896E+01 0.280E+02 0.447E+03 -.152E+02 -.225E+02 -.213E+02 0.625E+01 -.132E-03 -.419E-02 -.190E-03
0.731E+01 -.394E+03 -.122E+03 0.485E+01 0.409E+03 0.144E+03 -.121E+02 -.147E+02 -.217E+02 -.123E-02 -.555E-02 0.174E-02
0.263E+02 0.629E+03 0.507E+02 -.502E+02 -.650E+03 -.571E+02 0.239E+02 0.210E+02 0.639E+01 -.172E-04 0.997E-03 0.266E-03
0.259E+02 0.622E+03 -.502E+02 -.496E+02 -.642E+03 0.560E+02 0.238E+02 0.203E+02 -.577E+01 0.449E-06 0.177E-02 0.258E-03
0.268E+02 -.287E+03 0.225E+02 -.483E+02 0.284E+03 0.384E+01 0.216E+02 0.317E+01 -.264E+02 0.642E-03 -.452E-02 -.688E-03
-.499E+02 -.441E+03 -.113E+02 0.720E+02 0.463E+03 0.172E+02 -.220E+02 -.218E+02 -.587E+01 0.129E-03 -.408E-02 -.475E-03
0.259E+02 0.628E+03 0.500E+02 -.495E+02 -.649E+03 -.564E+02 0.236E+02 0.212E+02 0.634E+01 -.263E-04 0.177E-02 -.320E-03
0.262E+02 0.628E+03 -.498E+02 -.500E+02 -.649E+03 0.562E+02 0.238E+02 0.209E+02 -.646E+01 -.398E-04 0.969E-03 -.224E-03
-.418E+02 -.449E+03 0.917E+01 0.636E+02 0.470E+03 -.159E+02 -.218E+02 -.216E+02 0.675E+01 0.176E-03 -.413E-02 -.471E-03
-.145E+02 -.211E+03 -.195E+02 0.151E+02 0.209E+03 0.174E+01 -.645E+00 0.182E+01 0.177E+02 0.153E-02 -.711E-02 0.231E-02
0.261E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 -.429E-04 0.102E-02 0.267E-03
0.262E+02 0.625E+03 -.505E+02 -.499E+02 -.645E+03 0.564E+02 0.237E+02 0.206E+02 -.594E+01 -.300E-04 0.177E-02 0.271E-03
0.406E+02 -.864E+02 0.312E+02 -.458E+02 0.875E+02 -.356E+02 0.513E+01 -.102E+01 0.443E+01 -.433E-05 -.630E-03 -.521E-04
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.806E+00 -.468E+01 -.232E-04 0.319E-03 -.385E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.869E+00 0.470E+01 -.195E-04 0.176E-03 0.684E-05
0.410E+02 -.858E+02 -.277E+02 -.461E+02 0.870E+02 0.321E+02 0.505E+01 -.113E+01 -.434E+01 -.521E-04 -.643E-03 -.282E-04
0.239E+02 -.102E+03 0.263E+02 -.255E+02 0.106E+03 -.328E+02 0.171E+01 -.443E+01 0.631E+01 -.324E-03 -.892E-03 0.241E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.879E+00 -.470E+01 -.279E-04 0.180E-03 -.142E-05
-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.900E+00 0.463E+01 -.259E-04 0.316E-03 0.320E-04
-.268E+02 -.125E+03 0.274E+02 0.314E+02 0.131E+03 -.282E+02 -.463E+01 -.643E+01 0.736E+00 0.684E-05 -.747E-03 -.101E-03
0.378E+02 -.830E+02 0.302E+02 -.430E+02 0.840E+02 -.346E+02 0.519E+01 -.940E+00 0.437E+01 -.925E-05 -.648E-03 -.652E-04
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.857E+00 -.468E+01 -.267E-04 0.313E-03 -.422E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 -.239E-04 0.176E-03 0.516E-05
0.337E+02 -.859E+02 -.322E+02 -.387E+02 0.870E+02 0.366E+02 0.496E+01 -.107E+01 -.441E+01 0.367E-04 -.654E-03 -.732E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 -.129E-04 0.174E-03 0.967E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.465E+01 -.162E-04 0.316E-03 0.202E-04
0.467E+01 -.585E+02 -.703E+01 -.476E+01 0.531E+02 0.701E+01 0.227E-01 0.616E+01 0.375E-01 -.755E-04 0.137E-02 0.903E-04
0.479E+02 -.577E+03 -.868E+02 -.547E+02 0.589E+03 0.873E+02 0.665E+01 -.128E+02 -.522E+00 -.570E-03 -.745E-03 -.354E-03
-.216E+03 -.809E+03 -.542E+02 0.260E+03 0.824E+03 0.445E+02 -.440E+02 -.149E+02 0.958E+01 0.444E-02 -.303E-02 0.195E-02
0.120E+03 -.831E+03 0.347E+03 -.135E+03 0.846E+03 -.386E+03 0.150E+02 -.144E+02 0.390E+02 -.213E-02 -.285E-02 -.302E-02
0.370E+02 -.801E+03 -.323E+03 -.464E+02 0.815E+03 0.367E+03 0.938E+01 -.145E+02 -.443E+02 0.173E-02 -.332E-02 0.492E-02
0.201E+03 -.738E+03 -.262E+02 -.227E+03 0.746E+03 0.355E+02 0.264E+02 -.838E+01 -.929E+01 -.483E-02 -.437E-02 -.206E-02
0.137E+02 -.820E+03 -.266E+02 -.138E+02 0.864E+03 0.270E+02 0.632E-01 -.448E+02 -.305E+00 -.215E-03 0.503E-02 0.329E-03
-.248E+03 -.760E+03 0.239E+03 0.281E+03 0.770E+03 -.251E+03 -.323E+02 -.977E+01 0.120E+02 0.260E-02 -.401E-02 -.736E-02
-----------------------------------------------------------------------------------------------
-.636E+02 0.662E+02 0.354E+02 -.171E-12 0.000E+00 0.199E-12 0.636E+02 -.662E+02 -.353E+02 0.676E-03 -.619E-01 -.600E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50878 7.79219 0.68044 0.003498 0.005479 -0.001115
6.51318 9.75492 4.81668 -0.004113 0.005242 0.003065
0.76101 7.78657 2.08874 0.007185 0.001616 0.006150
0.76261 9.71147 3.44496 0.009190 0.008298 0.018654
6.58126 13.72684 4.75185 0.045103 0.030215 0.057454
0.80466 13.63126 3.32328 0.011799 -0.002737 -0.032611
6.51173 11.61666 0.71636 0.016271 0.007020 -0.006120
6.47980 5.81908 4.79232 0.001415 0.000232 0.003110
0.76784 11.62006 2.09947 0.003526 -0.006236 0.006381
0.73113 5.80026 3.40011 0.002988 -0.001033 0.002024
2.69201 16.76102 5.59917 0.024748 0.082882 0.064397
6.51160 7.80069 6.12275 0.002625 0.000032 0.000401
6.51210 9.73178 10.17467 0.012790 0.003945 -0.010225
0.76376 7.83093 7.52411 0.006812 0.008554 -0.000436
0.76927 9.82058 8.80695 -0.001062 0.009270 -0.020361
6.52217 13.60774 10.30512 -0.002794 0.000082 0.016591
0.78067 13.74658 8.91439 0.022778 0.090819 -0.025254
6.52051 11.75446 6.08235 -0.001623 0.011104 -0.009325
6.47996 5.80059 10.21541 0.003147 -0.001525 0.001727
0.77063 11.81790 7.49429 0.002613 -0.008481 -0.001514
0.73399 5.82909 8.83139 0.003974 0.010386 -0.007334
2.67613 7.79318 0.68045 0.000580 -0.011291 -0.003002
2.67804 9.77323 4.81657 0.005519 -0.015627 -0.003386
4.59213 7.79617 2.08790 -0.002315 0.007787 0.012787
4.59740 9.71960 3.45066 -0.003347 0.019248 0.010782
2.73002 13.72999 4.70524 -0.003677 -0.047903 0.015164
4.66208 13.67334 3.34887 0.032767 -0.016666 -0.016254
2.69955 11.61375 0.73704 0.006796 -0.011068 0.004382
2.64684 5.81686 4.79038 -0.001208 0.018673 0.006018
4.61718 11.64562 2.12746 0.021161 -0.005756 -0.014421
4.56373 5.80987 3.40151 -0.000836 -0.004730 -0.000376
2.67474 7.80625 6.11653 0.002173 0.007877 -0.006186
2.68484 9.73614 10.18251 -0.006552 -0.011532 -0.006637
4.59148 7.81228 7.51645 -0.003736 0.004113 -0.000900
4.59616 9.78858 8.80482 0.004349 0.014429 -0.010247
2.69517 13.59503 10.32620 0.017092 -0.012268 0.033335
4.59575 13.69342 8.90010 -0.006314 0.034390 -0.010671
2.68718 11.78157 6.07905 -0.001902 -0.027915 0.013136
2.64979 5.80043 10.21675 0.000417 -0.003374 0.002311
4.60164 11.77115 7.49322 -0.000303 0.002469 0.007800
4.56408 5.81874 8.82866 -0.000295 0.000607 -0.003798
4.52329 16.75858 8.09994 -0.021122 -0.019106 0.001627
2.76525 15.06872 5.61012 -0.063305 0.145166 0.068727
0.86092 14.92855 2.26541 -0.005115 0.019620 -0.016128
2.56444 4.51345 5.85854 0.003640 0.019684 0.005382
0.64603 4.49045 2.34031 0.005103 0.000607 -0.003094
2.79046 14.91624 0.50804 -0.010656 0.002226 0.026430
0.92379 15.29003 8.43807 0.026302 -0.139533 0.099174
2.56327 4.49586 0.44515 0.003433 -0.001843 0.004044
0.64857 4.54732 7.73818 0.004372 0.004503 -0.002134
6.65921 14.98405 5.80796 0.023926 -0.090364 0.003685
4.71770 14.96836 2.28998 0.020382 0.008722 -0.038910
6.39395 4.51767 5.86213 0.003820 -0.002255 0.002464
4.48050 4.50196 2.33933 0.003691 -0.003272 -0.003455
6.59894 14.93621 0.48145 -0.011870 0.016952 0.021082
4.57377 15.10120 8.08081 -0.082026 0.083010 -0.000785
6.39537 4.49575 0.44333 0.003929 -0.003058 0.002735
4.47927 4.53119 7.74262 0.005577 -0.004125 -0.003649
0.09195 15.04060 1.62046 -0.009111 -0.002936 -0.007249
7.15388 4.43583 6.51505 -0.002261 -0.003214 -0.003627
1.40461 4.40050 1.68843 -0.001556 -0.001940 0.002671
2.01965 15.04580 1.15177 -0.003697 0.010635 0.002636
0.70063 15.81370 7.63576 0.116104 0.066325 -0.170163
7.15393 4.40419 1.09513 -0.002055 -0.003239 -0.003545
1.41134 4.45161 7.09025 -0.002280 0.002443 0.003399
7.24683 15.76548 5.68926 -0.017989 0.076525 -0.042716
3.94007 15.06872 1.65210 0.005351 0.017267 -0.007278
3.32383 4.42474 6.51076 -0.001192 0.006069 -0.004967
5.23908 4.41103 1.68755 -0.002341 -0.004048 0.001296
5.83915 15.05809 1.14077 -0.002692 0.006431 0.002987
3.32202 4.40716 1.09707 -0.001705 -0.003164 -0.002686
5.24041 4.44226 7.09180 -0.000154 -0.003914 0.002711
3.34174 19.04631 7.13041 -0.063620 0.724974 0.014630
3.35893 17.43532 7.07145 -0.110264 0.003348 0.039708
6.02117 17.21157 7.78445 -0.057737 0.075245 -0.033204
2.10948 17.24061 4.15923 -0.141347 0.020625 0.083658
4.22368 17.19247 9.60722 -0.007595 -0.042904 0.067961
1.08031 16.81297 6.24034 0.018497 -0.175854 -0.001435
3.34209 20.04702 7.13876 0.007454 -0.652397 0.015006
4.26796 17.10914 5.06023 0.138871 -0.349842 -0.222486
-----------------------------------------------------------------------------------
total drift: 0.044667 -0.005877 0.091574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7675041595 eV
energy without entropy= -445.6907533221 energy(sigma->0) = -445.74192055
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.706
2 0.723 0.929 0.061 1.713
3 0.724 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.918 0.169 1.792
6 0.713 0.920 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.592 0.888 0.461 1.941
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.060 1.700
16 0.716 0.912 0.153 1.782
17 0.707 0.910 0.180 1.797
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.926 0.185 1.815
27 0.714 0.914 0.153 1.782
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.720
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.910 0.175 1.791
38 0.727 0.916 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.950 0.480 2.060
43 1.240 2.961 0.005 4.206
44 1.247 2.938 0.009 4.195
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 4.194
48 1.240 2.957 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.944 0.010 4.197
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.193
56 1.237 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.126 0.006 0.000 0.133
74 1.016 2.051 0.006 3.074
75 1.474 3.749 0.006 5.229
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.743 0.003 5.217
79 1.472 3.733 0.006 5.211
80 1.480 3.714 0.004 5.198
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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): 773.097
User time (sec): 771.321
System time (sec): 1.776
Elapsed time (sec): 773.171
Maximum memory used (kb): 1576284.
Average memory used (kb): N/A
Minor page faults: 175319
Major page faults: 0
Voluntary context switches: 8386