iterations/neb0_image08_iter19_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 12:19:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.660 0.519- 76 1.62 43 1.71 74 1.73 78 1.74 80 1.81
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.103 0.542 0.822- 48 1.60 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.540 0.435- 43 1.64 6 2.36 27 2.37 38 2.39
27 0.607 0.541 0.312- 52 1.68 26 2.37 5 2.37 30 2.37
28 0.354 0.459 0.069- 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 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.601 0.541 0.821- 56 1.63 36 2.38 16 2.38 40 2.38
38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.661 0.744- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.341 0.593 0.522- 26 1.64 11 1.71
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.67
48 0.112 0.603 0.779- 63 1.00 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.537- 66 0.98 5 1.64
52 0.616 0.591 0.210- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.595 0.596 0.743- 37 1.63 42 1.65
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 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.094 0.627 0.707- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.532- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.751 0.648- 79 0.99
74 0.447 0.688 0.647- 42 1.70 11 1.73
75 0.794 0.680 0.721- 42 1.60
76 0.276 0.680 0.386- 11 1.62
77 0.543 0.681 0.879- 42 1.60
78 0.137 0.664 0.582- 11 1.74
79 0.435 0.789 0.662- 73 0.99
80 0.565 0.676 0.469- 11 1.81
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)
0.849347920 0.307854450 0.062556880
0.849956130 0.385304130 0.444402530
0.099270030 0.307571030 0.192461370
0.099407180 0.383579170 0.317549660
0.859823480 0.542724900 0.438406610
0.102895080 0.537678450 0.305442310
0.847152110 0.459097100 0.066535420
0.845693910 0.229920860 0.442209830
0.099291620 0.458656320 0.192127350
0.095430240 0.229147830 0.313698700
0.345162050 0.660423130 0.519000650
0.849902780 0.308173010 0.565031330
0.849336820 0.384585050 0.939058320
0.099568180 0.309394540 0.694553630
0.100486610 0.387910390 0.813002020
0.851606790 0.537397060 0.950361390
0.102866690 0.542298270 0.822115090
0.851108840 0.464389510 0.560317130
0.845687520 0.229164420 0.942550630
0.100804220 0.465964470 0.690333950
0.095851910 0.230331050 0.814934250
0.349378020 0.307878450 0.062699170
0.349994490 0.384720580 0.443433520
0.599420440 0.308086920 0.192427690
0.600483180 0.384125720 0.317887390
0.350721640 0.540442030 0.434522380
0.607000300 0.541444150 0.312148980
0.353690490 0.458923480 0.068652910
0.345330930 0.229569500 0.442058580
0.601884990 0.461114160 0.199281920
0.595600300 0.229601870 0.313942860
0.348881740 0.307799080 0.564824560
0.351168850 0.384722050 0.939685480
0.599297730 0.308602860 0.693444150
0.600143770 0.386710880 0.812079120
0.353266570 0.537085050 0.952700280
0.600723020 0.540909410 0.820606880
0.351414180 0.463290780 0.561154990
0.345841210 0.229184100 0.942704520
0.601360510 0.464894370 0.690915230
0.595666610 0.229917300 0.814678720
0.597656480 0.661303070 0.744424700
0.341283630 0.593116320 0.522487210
0.112971960 0.589498240 0.209166080
0.334615750 0.178040450 0.540427260
0.084330730 0.177402080 0.215952700
0.363289510 0.589414380 0.046531950
0.112017860 0.602851140 0.779303380
0.334601050 0.177671140 0.041054680
0.084770460 0.179750820 0.713981620
0.868468750 0.591793560 0.537234160
0.616065120 0.591197410 0.210094010
0.834378460 0.178509070 0.540868890
0.584785970 0.177945020 0.215913410
0.861914970 0.590044360 0.043554190
0.595083450 0.596178710 0.742806890
0.834635330 0.177657130 0.040912350
0.584509810 0.179099650 0.714382920
0.013071620 0.594162390 0.149499250
0.933548100 0.175258420 0.601093180
0.183339860 0.173877950 0.155823370
0.263153610 0.594002690 0.106764950
0.093639790 0.626678540 0.706732010
0.933621240 0.174060370 0.101062300
0.184292510 0.175956290 0.654193270
0.951203750 0.621431540 0.532017780
0.515001010 0.595214960 0.150751130
0.433620750 0.174707930 0.600722460
0.683754450 0.174339490 0.155761110
0.763361300 0.594155780 0.105267600
0.433627590 0.174183650 0.101187750
0.683855490 0.175607600 0.654344810
0.442550360 0.750537530 0.647694110
0.447354920 0.687605800 0.646643090
0.794115350 0.679826020 0.720661680
0.275721870 0.680484240 0.386228640
0.542882170 0.680510680 0.879370680
0.136702110 0.664488020 0.581595630
0.435260930 0.789287880 0.661808220
0.565065550 0.675996060 0.469433540
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)
0.84934792 0.30785445 0.06255688
0.84995613 0.38530413 0.44440253
0.09927003 0.30757103 0.19246137
0.09940718 0.38357917 0.31754966
0.85982348 0.54272490 0.43840661
0.10289508 0.53767845 0.30544231
0.84715211 0.45909710 0.06653542
0.84569391 0.22992086 0.44220983
0.09929162 0.45865632 0.19212735
0.09543024 0.22914783 0.31369870
0.34516205 0.66042313 0.51900065
0.84990278 0.30817301 0.56503133
0.84933682 0.38458505 0.93905832
0.09956818 0.30939454 0.69455363
0.10048661 0.38791039 0.81300202
0.85160679 0.53739706 0.95036139
0.10286669 0.54229827 0.82211509
0.85110884 0.46438951 0.56031713
0.84568752 0.22916442 0.94255063
0.10080422 0.46596447 0.69033395
0.09585191 0.23033105 0.81493425
0.34937802 0.30787845 0.06269917
0.34999449 0.38472058 0.44343352
0.59942044 0.30808692 0.19242769
0.60048318 0.38412572 0.31788739
0.35072164 0.54044203 0.43452238
0.60700030 0.54144415 0.31214898
0.35369049 0.45892348 0.06865291
0.34533093 0.22956950 0.44205858
0.60188499 0.46111416 0.19928192
0.59560030 0.22960187 0.31394286
0.34888174 0.30779908 0.56482456
0.35116885 0.38472205 0.93968548
0.59929773 0.30860286 0.69344415
0.60014377 0.38671088 0.81207912
0.35326657 0.53708505 0.95270028
0.60072302 0.54090941 0.82060688
0.35141418 0.46329078 0.56115499
0.34584121 0.22918410 0.94270452
0.60136051 0.46489437 0.69091523
0.59566661 0.22991730 0.81467872
0.59765648 0.66130307 0.74442470
0.34128363 0.59311632 0.52248721
0.11297196 0.58949824 0.20916608
0.33461575 0.17804045 0.54042726
0.08433073 0.17740208 0.21595270
0.36328951 0.58941438 0.04653195
0.11201786 0.60285114 0.77930338
0.33460105 0.17767114 0.04105468
0.08477046 0.17975082 0.71398162
0.86846875 0.59179356 0.53723416
0.61606512 0.59119741 0.21009401
0.83437846 0.17850907 0.54086889
0.58478597 0.17794502 0.21591341
0.86191497 0.59004436 0.04355419
0.59508345 0.59617871 0.74280689
0.83463533 0.17765713 0.04091235
0.58450981 0.17909965 0.71438292
0.01307162 0.59416239 0.14949925
0.93354810 0.17525842 0.60109318
0.18333986 0.17387795 0.15582337
0.26315361 0.59400269 0.10676495
0.09363979 0.62667854 0.70673201
0.93362124 0.17406037 0.10106230
0.18429251 0.17595629 0.65419327
0.95120375 0.62143154 0.53201778
0.51500101 0.59521496 0.15075113
0.43362075 0.17470793 0.60072246
0.68375445 0.17433949 0.15576111
0.76336130 0.59415578 0.10526760
0.43362759 0.17418365 0.10118775
0.68385549 0.17560760 0.65434481
0.44255036 0.75053753 0.64769411
0.44735492 0.68760580 0.64664309
0.79411535 0.67982602 0.72066168
0.27572187 0.68048424 0.38622864
0.54288217 0.68051068 0.87937068
0.13670211 0.66448802 0.58159563
0.43526093 0.78928788 0.66180822
0.56506555 0.67599606 0.46943354
position of ions in cartesian coordinates (Angst):
6.50863805 7.79678337 0.67794517
6.51329882 9.75828946 4.81610576
0.76071617 7.78960542 2.08575391
0.76176716 9.71460278 3.44136823
6.58891331 13.74515936 4.75112642
0.78849529 13.61735196 3.31015773
6.49181133 11.62718497 0.72106165
6.48063700 5.82302168 4.79234290
0.76088161 11.61602169 2.08213405
0.73129147 5.80344377 3.39963437
2.64501131 16.72600828 5.62454498
6.51288999 7.80485129 6.12339143
6.50855299 9.74007789 10.17681917
0.76300092 7.83578800 7.52705827
0.77003894 9.82429612 8.81071427
6.52594799 13.61022542 10.29931348
0.78827773 13.73435445 8.90947498
6.52213215 11.76122161 6.07230242
6.48058803 5.80386393 10.21466624
0.77247282 11.80110936 7.48132850
0.73452277 5.83341024 8.83165435
2.67731871 7.79739120 0.67948721
2.68204278 9.74351035 4.80560435
4.59341877 7.80267095 2.08538891
4.60156266 9.72844481 3.44502830
2.68761500 13.68734294 4.70903201
4.65150400 13.71272283 3.38283965
2.71036559 11.62278784 0.74400944
2.64630545 5.81412307 4.79070377
4.61230487 11.67826944 2.15966998
4.56414466 5.81494288 3.40228040
2.67351566 7.79538106 6.12115061
2.69104201 9.74354758 10.18361586
4.59247843 7.81573775 7.51503455
4.59896172 9.79391709 8.80071256
2.70711705 13.60232339 10.32466064
4.60340057 13.69917990 8.89313012
2.69292200 11.73339495 6.08138253
2.65021578 5.80436235 10.21633399
4.60828572 11.77400779 7.48762799
4.56465280 5.82293152 8.82888511
4.57990137 16.74829381 8.06752402
2.61529059 15.02138254 5.66232974
0.86571543 14.92975033 2.26678719
2.56419395 4.50908804 5.85675073
0.64623482 4.49292056 2.34033556
2.78392384 14.92762647 0.50427884
0.85840406 15.26792854 8.44551335
2.56408131 4.49973483 0.44492024
0.64960451 4.55240522 7.73760445
6.65516288 14.98788206 5.82214627
4.72096862 14.97278385 2.27684341
6.39392558 4.52095641 5.86153679
4.48127337 4.50667117 2.33990976
6.60494061 14.94358147 0.47200808
4.56018399 15.09894125 8.04999140
6.39589400 4.49938001 0.44337777
4.47915713 4.53591356 7.74195344
0.10016913 15.04787552 1.62016224
7.15387245 4.43862980 6.51420308
1.40495168 4.40366774 1.68869837
2.01657243 15.04383093 1.15703952
0.71757107 15.87138604 7.65903854
7.15443292 4.40828774 1.09523842
1.41225193 4.45630419 7.08966256
7.28916946 15.73849947 5.76561501
3.94650424 15.07453312 1.63372919
3.32287917 4.42468798 6.51018549
5.23967873 4.41535679 1.68802365
5.84971398 15.04770812 1.14081235
3.32293158 4.41140996 1.09659796
5.24045301 4.44747320 7.09130484
3.39130766 19.00826359 7.01922947
3.42812549 17.41444201 7.00783929
6.08538534 17.21740975 7.80999800
2.11288426 17.23407996 4.18566019
4.16016036 17.23474958 9.52996870
1.04756194 16.82895649 6.30290306
3.33544803 19.98966271 7.17218775
4.33015382 17.12041141 5.08737333
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2355
Maximum index for augmentation-charges 4213 (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) : 0.2100832E+04 (-0.1160203E+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 = 23873.41168658
-Hartree energ DENC = -38052.58141788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04285049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00324159
eigenvalues EBANDS = -530.13207553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.83163814 eV
energy without entropy = 2100.82839655 energy(sigma->0) = 2100.83055761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240529E+04 (-0.2151151E+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 = 23873.41168658
-Hartree energ DENC = -38052.58141788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04285049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01765740
eigenvalues EBANDS = -2770.67503618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.69690671 eV
energy without entropy = -139.71456411 energy(sigma->0) = -139.70279251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3263602E+03 (-0.3230344E+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 = 23873.41168658
-Hartree energ DENC = -38052.58141788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04285049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02177154
eigenvalues EBANDS = -3096.99578923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.05708870 eV
energy without entropy = -466.03531715 energy(sigma->0) = -466.04983151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1238861E+02 (-0.1233995E+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 = 23873.41168658
-Hartree energ DENC = -38052.58141788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04285049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02267106
eigenvalues EBANDS = -3109.38350122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.44570021 eV
energy without entropy = -478.42302914 energy(sigma->0) = -478.43814319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4728449E+00 (-0.4726054E+00)
number of electron 325.9999773 magnetization
augmentation part 12.2087267 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42624E+01
rms(prec ) = 0.44537E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38052.58141788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04285049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02273917
eigenvalues EBANDS = -3109.85627805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.91854515 eV
energy without entropy = -478.89580597 energy(sigma->0) = -478.91096542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3118394E+02 (-0.1445612E+02)
number of electron 325.9999786 magnetization
augmentation part 9.3892585 magnetization
Broyden mixing:
rms(total) = 0.26924E+01 rms(broyden)= 0.26903E+01
rms(prec ) = 0.27486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9064
0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38457.60555932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33819880
PAW double counting = 19866.80296984 -19197.83336749
entropy T*S EENTRO = 0.01796407
eigenvalues EBANDS = -2693.74837565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.73460896 eV
energy without entropy = -447.75257303 energy(sigma->0) = -447.74059698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1853323E+00 (-0.3074397E+01)
number of electron 325.9999793 magnetization
augmentation part 9.1125450 magnetization
Broyden mixing:
rms(total) = 0.13421E+01 rms(broyden)= 0.13400E+01
rms(prec ) = 0.14098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0014
1.1990 0.8037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38504.96126790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18485207
PAW double counting = 26780.28186997 -26111.21047890
entropy T*S EENTRO = -0.00966108
eigenvalues EBANDS = -2650.12815164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.54927668 eV
energy without entropy = -447.53961560 energy(sigma->0) = -447.54605632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.3651757E+00 (-0.7662733E+00)
number of electron 325.9999788 magnetization
augmentation part 8.9819142 magnetization
Broyden mixing:
rms(total) = 0.98879E+00 rms(broyden)= 0.98583E+00
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0239
1.2860 1.2860 0.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38513.53864414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.85919051
PAW double counting = 30707.96072038 -30038.59498268
entropy T*S EENTRO = 0.00638099
eigenvalues EBANDS = -2644.17032682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.18410098 eV
energy without entropy = -447.19048197 energy(sigma->0) = -447.18622797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1508771E+01 (-0.6444403E+00)
number of electron 325.9999793 magnetization
augmentation part 9.3867798 magnetization
Broyden mixing:
rms(total) = 0.48274E+00 rms(broyden)= 0.47799E+00
rms(prec ) = 0.55350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
2.2384 0.9702 0.9702 0.4294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38527.62212068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11202711
PAW double counting = 32739.39154841 -32069.80438468
entropy T*S EENTRO = -0.02441329
eigenvalues EBANDS = -2630.02154766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67533001 eV
energy without entropy = -445.65091672 energy(sigma->0) = -445.66719225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5366941E+00 (-0.8934973E+00)
number of electron 325.9999788 magnetization
augmentation part 9.0650471 magnetization
Broyden mixing:
rms(total) = 0.61823E+00 rms(broyden)= 0.61379E+00
rms(prec ) = 0.69809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.2776 1.0572 1.0572 0.7001 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38558.30129672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17940709
PAW double counting = 34839.08519224 -34169.72204943
entropy T*S EENTRO = 0.01446541
eigenvalues EBANDS = -2602.76130353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21202415 eV
energy without entropy = -446.22648956 energy(sigma->0) = -446.21684596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.6857831E+00 (-0.1420948E+00)
number of electron 325.9999790 magnetization
augmentation part 9.1423088 magnetization
Broyden mixing:
rms(total) = 0.16751E+00 rms(broyden)= 0.16610E+00
rms(prec ) = 0.18748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
2.3185 1.0966 1.0966 0.7693 0.7693 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38563.17549457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41281652
PAW double counting = 34824.14487820 -34154.69134185
entropy T*S EENTRO = -0.05212869
eigenvalues EBANDS = -2597.45853141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52624101 eV
energy without entropy = -445.47411232 energy(sigma->0) = -445.50886478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2275361E-01 (-0.2610013E-01)
number of electron 325.9999790 magnetization
augmentation part 9.2281378 magnetization
Broyden mixing:
rms(total) = 0.14362E+00 rms(broyden)= 0.14160E+00
rms(prec ) = 0.15660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9986
2.3223 1.1085 1.1085 0.6905 0.6905 0.6924 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38562.69512032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45114376
PAW double counting = 34736.78663600 -34067.24561908
entropy T*S EENTRO = -0.07720211
eigenvalues EBANDS = -2598.06239365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54899462 eV
energy without entropy = -445.47179251 energy(sigma->0) = -445.52326059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1617111E-01 (-0.1585710E-01)
number of electron 325.9999789 magnetization
augmentation part 9.1528319 magnetization
Broyden mixing:
rms(total) = 0.16407E+00 rms(broyden)= 0.16299E+00
rms(prec ) = 0.18589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.3462 2.3462 0.9676 0.9676 0.9866 0.6216 0.6216 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38563.31562662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53695724
PAW double counting = 34722.37765223 -34052.85510490
entropy T*S EENTRO = -0.04787533
eigenvalues EBANDS = -2597.55472913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56516573 eV
energy without entropy = -445.51729040 energy(sigma->0) = -445.54920729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.9047403E-01 (-0.1221246E+00)
number of electron 325.9999792 magnetization
augmentation part 9.3479688 magnetization
Broyden mixing:
rms(total) = 0.42788E+00 rms(broyden)= 0.42517E+00
rms(prec ) = 0.48948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
2.4329 2.4329 0.9497 0.9497 1.0161 1.0161 0.6472 0.3917 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38563.45506734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46751771
PAW double counting = 34502.25295416 -33832.64102921
entropy T*S EENTRO = -0.03742781
eigenvalues EBANDS = -2597.53614806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65563976 eV
energy without entropy = -445.61821195 energy(sigma->0) = -445.64316383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1060099E+00 (-0.2232485E-01)
number of electron 325.9999791 magnetization
augmentation part 9.2568607 magnetization
Broyden mixing:
rms(total) = 0.13476E+00 rms(broyden)= 0.13371E+00
rms(prec ) = 0.15516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.7425 2.2557 0.9308 0.9308 1.0846 1.0846 0.6211 0.6211 0.3771 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.70213818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65057724
PAW double counting = 34521.16705490 -33851.58084610
entropy T*S EENTRO = -0.07145964
eigenvalues EBANDS = -2596.30637886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54962986 eV
energy without entropy = -445.47817022 energy(sigma->0) = -445.52580998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4208376E-02 (-0.8983404E-02)
number of electron 325.9999790 magnetization
augmentation part 9.1994475 magnetization
Broyden mixing:
rms(total) = 0.41895E-01 rms(broyden)= 0.37924E-01
rms(prec ) = 0.42835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
2.9201 2.4320 0.8437 0.8437 1.0088 1.0088 0.6638 0.6638 0.6741 0.3900
0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38565.73679191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73258515
PAW double counting = 34551.25414699 -33881.68792364
entropy T*S EENTRO = -0.06708500
eigenvalues EBANDS = -2595.34233062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55383823 eV
energy without entropy = -445.48675324 energy(sigma->0) = -445.53147657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.7200007E-02 (-0.1833398E-02)
number of electron 325.9999790 magnetization
augmentation part 9.2263551 magnetization
Broyden mixing:
rms(total) = 0.53572E-01 rms(broyden)= 0.53399E-01
rms(prec ) = 0.62825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
2.8681 2.4388 1.0625 1.0625 0.9599 0.9599 0.7729 0.7729 0.6581 0.5025
0.4015 0.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38565.50792881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70451013
PAW double counting = 34517.27023986 -33847.68660664
entropy T*S EENTRO = -0.07393492
eigenvalues EBANDS = -2595.56087865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56103824 eV
energy without entropy = -445.48710332 energy(sigma->0) = -445.53639327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8029174E-03 (-0.2356079E-03)
number of electron 325.9999790 magnetization
augmentation part 9.2212410 magnetization
Broyden mixing:
rms(total) = 0.30278E-01 rms(broyden)= 0.30243E-01
rms(prec ) = 0.35754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
2.6776 2.2324 1.3148 1.3148 0.8893 0.8893 0.9859 0.9859 0.6439 0.6439
0.4012 0.4012 0.4576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38565.30127144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70153329
PAW double counting = 34513.69345200 -33844.10416050
entropy T*S EENTRO = -0.07326271
eigenvalues EBANDS = -2595.77008675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56023532 eV
energy without entropy = -445.48697262 energy(sigma->0) = -445.53581442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1413701E-02 (-0.1898174E-03)
number of electron 325.9999790 magnetization
augmentation part 9.2107445 magnetization
Broyden mixing:
rms(total) = 0.78723E-02 rms(broyden)= 0.73651E-02
rms(prec ) = 0.95704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
2.6101 2.4763 2.4763 1.0429 1.0429 0.8882 0.8882 0.9676 0.9676 0.6443
0.5823 0.5823 0.3985 0.3985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38565.51756607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72638368
PAW double counting = 34534.91721879 -33865.33691173
entropy T*S EENTRO = -0.07161199
eigenvalues EBANDS = -2595.57272248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56164903 eV
energy without entropy = -445.49003703 energy(sigma->0) = -445.53777836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3205786E-02 (-0.1934778E-03)
number of electron 325.9999790 magnetization
augmentation part 9.1956180 magnetization
Broyden mixing:
rms(total) = 0.34144E-01 rms(broyden)= 0.33920E-01
rms(prec ) = 0.39207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.5764 2.5538 2.5538 1.1535 1.1535 1.0573 1.0573 0.8761 0.8761 0.7292
0.6543 0.6543 0.3997 0.3997 0.4962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38565.55874167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74616704
PAW double counting = 34540.21563642 -33870.64517706
entropy T*S EENTRO = -0.06739684
eigenvalues EBANDS = -2595.54890348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56485481 eV
energy without entropy = -445.49745797 energy(sigma->0) = -445.54238920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6012246E-03 (-0.1396087E-03)
number of electron 325.9999790 magnetization
augmentation part 9.2054542 magnetization
Broyden mixing:
rms(total) = 0.83486E-02 rms(broyden)= 0.81793E-02
rms(prec ) = 0.93438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
3.3248 2.4816 2.3692 1.3050 1.3050 1.0887 1.0887 0.9363 0.9363 0.8201
0.8201 0.6797 0.6797 0.3995 0.3995 0.5109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38565.15957486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72387005
PAW double counting = 34524.20926011 -33854.63102412
entropy T*S EENTRO = -0.06994254
eigenvalues EBANDS = -2595.93160546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56545604 eV
energy without entropy = -445.49551350 energy(sigma->0) = -445.54214186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1421596E-02 (-0.8054868E-04)
number of electron 325.9999790 magnetization
augmentation part 9.2117894 magnetization
Broyden mixing:
rms(total) = 0.62678E-02 rms(broyden)= 0.61186E-02
rms(prec ) = 0.70725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
3.8042 2.7957 2.4635 1.1785 1.1785 0.9297 0.9297 1.0785 1.0785 0.9632
0.9632 0.8172 0.6815 0.6815 0.5089 0.3995 0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.94187300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71803710
PAW double counting = 34508.32578702 -33838.74005274
entropy T*S EENTRO = -0.07118078
eigenvalues EBANDS = -2596.15115603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56687763 eV
energy without entropy = -445.49569685 energy(sigma->0) = -445.54315071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5396443E-03 (-0.2111635E-04)
number of electron 325.9999790 magnetization
augmentation part 9.2126981 magnetization
Broyden mixing:
rms(total) = 0.90208E-02 rms(broyden)= 0.90076E-02
rms(prec ) = 0.10189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
4.9236 2.4602 2.1655 2.1655 1.0139 1.0139 1.0205 1.0205 1.1173 1.1173
0.8653 0.8653 0.3995 0.3995 0.6569 0.6569 0.5075 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.94023412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72138296
PAW double counting = 34514.44259647 -33844.85778521
entropy T*S EENTRO = -0.07143872
eigenvalues EBANDS = -2596.15549943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56741728 eV
energy without entropy = -445.49597855 energy(sigma->0) = -445.54360437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2647478E-03 (-0.8663783E-05)
number of electron 325.9999790 magnetization
augmentation part 9.2111331 magnetization
Broyden mixing:
rms(total) = 0.65274E-02 rms(broyden)= 0.65268E-02
rms(prec ) = 0.74743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
5.6935 2.6760 2.5396 1.3351 1.3351 1.3005 1.0032 1.0032 0.9691 0.9691
0.8280 0.8280 0.7332 0.7332 0.7096 0.7096 0.3995 0.3995 0.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.93980736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72504735
PAW double counting = 34516.25724118 -33846.67387122
entropy T*S EENTRO = -0.07124855
eigenvalues EBANDS = -2596.15860422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56768202 eV
energy without entropy = -445.49643347 energy(sigma->0) = -445.54393251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1307083E-03 (-0.4966260E-05)
number of electron 325.9999790 magnetization
augmentation part 9.2098644 magnetization
Broyden mixing:
rms(total) = 0.23946E-02 rms(broyden)= 0.23660E-02
rms(prec ) = 0.26850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
6.1858 2.6755 2.4819 1.7161 1.7161 1.0396 1.0396 1.0426 1.0426 0.9947
0.9947 0.8902 0.8902 0.8335 0.6723 0.6723 0.3995 0.3995 0.5091 0.5940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.90572634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72602965
PAW double counting = 34519.19207290 -33849.60974967
entropy T*S EENTRO = -0.07083715
eigenvalues EBANDS = -2596.19316291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56781273 eV
energy without entropy = -445.49697558 energy(sigma->0) = -445.54420035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.9518363E-04 (-0.4036386E-05)
number of electron 325.9999790 magnetization
augmentation part 9.2090195 magnetization
Broyden mixing:
rms(total) = 0.10697E-02 rms(broyden)= 0.10492E-02
rms(prec ) = 0.11556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
6.8758 2.6640 2.6430 1.7599 1.4929 1.4929 1.0032 1.0032 0.9928 0.9928
0.9036 0.9036 0.9286 0.8171 0.8171 0.3995 0.3995 0.6702 0.6702 0.5090
0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.88066446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72666048
PAW double counting = 34520.02662769 -33850.44513078
entropy T*S EENTRO = -0.07068929
eigenvalues EBANDS = -2596.21827234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56790792 eV
energy without entropy = -445.49721863 energy(sigma->0) = -445.54434482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.7625029E-04 (-0.1072137E-05)
number of electron 325.9999790 magnetization
augmentation part 9.2084095 magnetization
Broyden mixing:
rms(total) = 0.16612E-02 rms(broyden)= 0.16457E-02
rms(prec ) = 0.18738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
7.2078 3.0065 2.2801 2.2801 1.5316 1.2762 1.2762 0.9971 0.9971 0.9962
0.9962 1.0108 1.0108 0.8275 0.8275 0.3995 0.3995 0.6641 0.6641 0.5092
0.7180 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.83580898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72604421
PAW double counting = 34521.06946192 -33851.48784545
entropy T*S EENTRO = -0.07051678
eigenvalues EBANDS = -2596.26287987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56798417 eV
energy without entropy = -445.49746738 energy(sigma->0) = -445.54447857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3060241E-04 (-0.8095059E-06)
number of electron 325.9999790 magnetization
augmentation part 9.2086688 magnetization
Broyden mixing:
rms(total) = 0.66462E-03 rms(broyden)= 0.66289E-03
rms(prec ) = 0.74159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
7.3658 3.0447 2.3335 1.9965 1.9965 1.0056 1.0056 1.2330 1.2330 0.9528
0.9528 0.9829 0.9829 0.9971 0.8390 0.8390 0.3995 0.3995 0.8405 0.6706
0.6706 0.5091 0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.80747619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72536732
PAW double counting = 34520.93912399 -33851.35751058
entropy T*S EENTRO = -0.07061855
eigenvalues EBANDS = -2596.29046155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56801477 eV
energy without entropy = -445.49739622 energy(sigma->0) = -445.54447525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1911567E-04 (-0.2954651E-06)
number of electron 325.9999790 magnetization
augmentation part 9.2087986 magnetization
Broyden mixing:
rms(total) = 0.27137E-03 rms(broyden)= 0.26810E-03
rms(prec ) = 0.30370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
7.5166 3.1124 2.4979 2.4979 1.6271 1.6271 0.9856 0.9856 0.9776 0.9776
1.1417 1.1417 0.9682 0.9682 0.8342 0.8342 0.3995 0.3995 0.8342 0.6682
0.6682 0.5092 0.6831 0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.78600863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72507799
PAW double counting = 34520.58704807 -33851.00533277
entropy T*S EENTRO = -0.07065458
eigenvalues EBANDS = -2596.31172475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56803388 eV
energy without entropy = -445.49737930 energy(sigma->0) = -445.54448236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1356405E-04 (-0.1022329E-06)
number of electron 325.9999790 magnetization
augmentation part 9.2089102 magnetization
Broyden mixing:
rms(total) = 0.29043E-03 rms(broyden)= 0.28763E-03
rms(prec ) = 0.31773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
7.7041 3.3894 2.7167 2.5756 1.8681 1.8681 1.0002 1.0002 0.9962 0.9962
1.1419 1.1419 0.9685 0.9685 0.8562 0.8562 0.9079 0.9079 0.3995 0.3995
0.6677 0.6677 0.5092 0.6878 0.6847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.76592742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72463254
PAW double counting = 34520.10810469 -33850.52634434
entropy T*S EENTRO = -0.07069117
eigenvalues EBANDS = -2596.33138253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56804745 eV
energy without entropy = -445.49735628 energy(sigma->0) = -445.54448372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9631996E-05 (-0.8203773E-07)
number of electron 325.9999790 magnetization
augmentation part 9.2089102 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.41168658
-Hartree energ DENC = -38564.74406951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72424429
PAW double counting = 34519.77664018 -33850.19485382
entropy T*S EENTRO = -0.07066840
eigenvalues EBANDS = -2596.35291061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56805708 eV
energy without entropy = -445.49738868 energy(sigma->0) = -445.54450095
--------------------------------------------------------------------------------------------------------
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 -89.8495 2 -89.8622 3 -89.8471 4 -89.8456 5 -89.9769
6 -89.9679 7 -89.7185 8 -90.1992 9 -89.7245 10 -90.1918
11 -90.2658 12 -89.8223 13 -89.8576 14 -89.8476 15 -89.9349
16 -90.0812 17 -90.0824 18 -89.8342 19 -90.1831 20 -89.8772
21 -90.1970 22 -89.8507 23 -89.8750 24 -89.8511 25 -89.8318
26 -89.9684 27 -90.0231 28 -89.7193 29 -90.2008 30 -89.7403
31 -90.1955 32 -89.8244 33 -89.8683 34 -89.8325 35 -89.9019
36 -90.0656 37 -90.2206 38 -89.8520 39 -90.1839 40 -89.8925
41 -90.1950 42 -90.3327 43 -76.1778 44 -76.7684 45 -76.9744
46 -76.9761 47 -76.7204 48 -76.3405 49 -76.9778 50 -76.9815
51 -76.3828 52 -76.7608 53 -76.9697 54 -76.9760 55 -76.7669
56 -76.6407 57 -76.9779 58 -76.9715 59 -39.9807 60 -40.2841
61 -40.3128 62 -39.8544 63 -39.6946 64 -40.3093 65 -40.2855
66 -40.0541 67 -39.9131 68 -40.2926 69 -40.3092 70 -39.8984
71 -40.3122 72 -40.2793 73 -37.4243 74 -68.4696 75 -80.5571
76 -79.8426 77 -80.4322 78 -80.0965 79 -77.7778 80 -79.4298
E-fermi : -0.8824 XC(G=0): -5.5318 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4181 2.00000
3 -24.3858 2.00000
4 -23.7463 2.00000
5 -22.9640 2.00000
6 -21.9712 2.00000
7 -21.7147 2.00000
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18 -20.6861 2.00000
19 -20.6294 2.00000
20 -20.4844 2.00000
21 -20.3989 2.00000
22 -20.0994 2.00000
23 -15.2245 2.00000
24 -12.3639 2.00000
25 -11.6780 2.00000
26 -11.3633 2.00000
27 -11.2915 2.00000
28 -10.9622 2.00000
29 -10.8863 2.00000
30 -10.7372 2.00000
31 -10.5891 2.00000
32 -10.4332 2.00000
33 -10.4073 2.00000
34 -10.3146 2.00000
35 -10.2835 2.00000
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37 -10.1276 2.00000
38 -10.0683 2.00000
39 -10.0510 2.00000
40 -10.0102 2.00000
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42 -9.6584 2.00000
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49 -9.0622 2.00000
50 -8.8422 2.00000
51 -8.8345 2.00000
52 -8.6897 2.00000
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55 -8.3163 2.00000
56 -8.0937 2.00000
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62 -7.6331 2.00000
63 -7.5334 2.00000
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67 -6.9838 2.00000
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73 -6.6493 2.00000
74 -6.5845 2.00000
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78 -6.2655 2.00000
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81 -5.8640 2.00000
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85 -5.6014 2.00000
86 -5.5895 2.00000
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96 -4.9979 2.00000
97 -4.9239 2.00000
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100 -4.7988 2.00000
101 -4.7657 2.00000
102 -4.7176 2.00000
103 -4.7045 2.00000
104 -4.6855 2.00000
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107 -4.5912 2.00000
108 -4.5139 2.00000
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113 -4.3517 2.00000
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115 -4.2376 2.00000
116 -4.1683 2.00000
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118 -4.1032 2.00000
119 -4.0528 2.00000
120 -4.0367 2.00000
121 -4.0141 2.00000
122 -3.8990 2.00000
123 -3.7968 2.00000
124 -3.7805 2.00000
125 -3.7172 2.00000
126 -3.6828 2.00000
127 -3.6759 2.00000
128 -3.6395 2.00000
129 -3.5746 2.00000
130 -3.5177 2.00000
131 -3.4926 2.00000
132 -3.4773 2.00000
133 -3.4282 2.00000
134 -3.3936 2.00000
135 -3.2322 2.00000
136 -3.1859 2.00000
137 -3.1514 2.00000
138 -2.6278 2.00000
139 -2.6147 2.00000
140 -2.5538 2.00000
141 -2.4405 2.00000
142 -2.3523 2.00000
143 -2.3316 2.00000
144 -2.3048 2.00000
145 -2.3001 2.00000
146 -2.2493 2.00000
147 -2.2298 2.00000
148 -2.2147 2.00000
149 -2.1879 2.00000
150 -2.1480 2.00000
151 -2.0497 2.00000
152 -2.0170 2.00000
153 -1.9904 2.00000
154 -1.9674 2.00000
155 -1.9530 2.00000
156 -1.8966 2.00000
157 -1.8063 2.00000
158 -1.7464 2.00000
159 -1.6120 2.00000
160 -1.4460 2.00050
161 -1.0799 2.04756
162 -0.9366 1.44081
163 -0.8751 0.93809
164 -0.6121 -0.06678
165 0.3039 -0.00000
166 0.6325 -0.00000
167 0.6379 -0.00000
168 0.6993 -0.00000
169 0.7014 -0.00000
170 0.7058 -0.00000
171 0.8817 -0.00000
172 0.9099 -0.00000
173 0.9674 -0.00000
174 0.9793 -0.00000
175 1.0675 -0.00000
176 1.1848 -0.00000
177 1.2255 -0.00000
178 1.3644 -0.00000
179 1.5761 -0.00000
180 1.6036 -0.00000
181 1.7045 -0.00000
182 1.7209 -0.00000
183 2.0603 -0.00000
184 2.0748 -0.00000
185 2.1336 -0.00000
186 2.2166 -0.00000
187 2.2540 -0.00000
188 2.2881 -0.00000
189 2.3902 -0.00000
190 2.4251 -0.00000
191 2.4672 -0.00000
192 2.4766 -0.00000
193 2.5253 -0.00000
194 2.5532 -0.00000
195 2.6059 -0.00000
196 2.7937 -0.00000
197 2.8052 -0.00000
198 2.8623 -0.00000
199 2.9909 -0.00000
200 3.0926 -0.00000
201 3.1696 -0.00000
202 3.1869 -0.00000
203 3.1919 -0.00000
204 3.2205 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9143 2.00000
2 -24.4178 2.00000
3 -24.3857 2.00000
4 -23.7461 2.00000
5 -22.9631 2.00000
6 -21.9704 2.00000
7 -21.5586 2.00000
8 -21.5555 2.00000
9 -21.5253 2.00000
10 -21.5225 2.00000
11 -21.4219 2.00000
12 -21.3947 2.00000
13 -20.8671 2.00000
14 -20.8642 2.00000
15 -20.8277 2.00000
16 -20.8244 2.00000
17 -20.6881 2.00000
18 -20.6364 2.00000
19 -20.5947 2.00000
20 -20.5608 2.00000
21 -20.4607 2.00000
22 -20.0998 2.00000
23 -15.2233 2.00000
24 -11.8344 2.00000
25 -11.8303 2.00000
26 -11.2021 2.00000
27 -11.1901 2.00000
28 -10.9602 2.00000
29 -10.9468 2.00000
30 -10.8269 2.00000
31 -10.8249 2.00000
32 -10.6951 2.00000
33 -10.6559 2.00000
34 -10.5321 2.00000
35 -10.4990 2.00000
36 -10.3198 2.00000
37 -10.3008 2.00000
38 -10.2783 2.00000
39 -10.2697 2.00000
40 -9.7277 2.00000
41 -9.7034 2.00000
42 -9.6310 2.00000
43 -9.5748 2.00000
44 -9.5505 2.00000
45 -9.4256 2.00000
46 -9.3997 2.00000
47 -9.3939 2.00000
48 -9.3034 2.00000
49 -9.2852 2.00000
50 -8.6800 2.00000
51 -8.6535 2.00000
52 -8.5991 2.00000
53 -8.4651 2.00000
54 -8.4522 2.00000
55 -8.3716 2.00000
56 -8.2431 2.00000
57 -8.0486 2.00000
58 -7.7498 2.00000
59 -7.6642 2.00000
60 -7.5439 2.00000
61 -7.5359 2.00000
62 -7.4482 2.00000
63 -7.3835 2.00000
64 -7.3050 2.00000
65 -7.1069 2.00000
66 -6.8942 2.00000
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69 -6.6837 2.00000
70 -6.6469 2.00000
71 -6.5776 2.00000
72 -6.4382 2.00000
73 -6.4214 2.00000
74 -6.3207 2.00000
75 -6.0882 2.00000
76 -6.0201 2.00000
77 -6.0147 2.00000
78 -5.9426 2.00000
79 -5.8929 2.00000
80 -5.8185 2.00000
81 -5.7994 2.00000
82 -5.7012 2.00000
83 -5.5794 2.00000
84 -5.4927 2.00000
85 -5.4709 2.00000
86 -5.4556 2.00000
87 -5.4319 2.00000
88 -5.3906 2.00000
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91 -5.2971 2.00000
92 -5.2792 2.00000
93 -5.2460 2.00000
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95 -5.1181 2.00000
96 -5.0286 2.00000
97 -5.0165 2.00000
98 -4.9840 2.00000
99 -4.9757 2.00000
100 -4.9061 2.00000
101 -4.8971 2.00000
102 -4.8553 2.00000
103 -4.7803 2.00000
104 -4.7769 2.00000
105 -4.7047 2.00000
106 -4.6387 2.00000
107 -4.5647 2.00000
108 -4.5488 2.00000
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110 -4.5007 2.00000
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113 -4.3444 2.00000
114 -4.3138 2.00000
115 -4.2943 2.00000
116 -4.2482 2.00000
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118 -4.1957 2.00000
119 -4.1212 2.00000
120 -4.0267 2.00000
121 -4.0076 2.00000
122 -3.9744 2.00000
123 -3.9288 2.00000
124 -3.8985 2.00000
125 -3.8467 2.00000
126 -3.8207 2.00000
127 -3.7941 2.00000
128 -3.7410 2.00000
129 -3.7307 2.00000
130 -3.6327 2.00000
131 -3.6120 2.00000
132 -3.3759 2.00000
133 -3.3570 2.00000
134 -3.3356 2.00000
135 -3.3307 2.00000
136 -3.2508 2.00000
137 -3.2447 2.00000
138 -3.1921 2.00000
139 -3.0976 2.00000
140 -3.0571 2.00000
141 -3.0422 2.00000
142 -3.0006 2.00000
143 -2.9020 2.00000
144 -2.8899 2.00000
145 -2.6097 2.00000
146 -2.5403 2.00000
147 -2.3388 2.00000
148 -2.3325 2.00000
149 -2.2277 2.00000
150 -2.2125 2.00000
151 -2.1776 2.00000
152 -2.1446 2.00000
153 -2.0721 2.00000
154 -2.0392 2.00000
155 -2.0317 2.00000
156 -1.9945 2.00000
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158 -1.8790 2.00000
159 -1.8624 2.00000
160 -1.8169 2.00000
161 -1.7914 2.00000
162 -1.6736 2.00000
163 -1.6682 2.00000
164 -0.8782 0.96475
165 0.3792 -0.00000
166 0.3981 -0.00000
167 0.8429 -0.00000
168 0.8521 -0.00000
169 1.5220 -0.00000
170 1.5687 -0.00000
171 1.6170 -0.00000
172 1.6233 -0.00000
173 1.6414 -0.00000
174 1.6638 -0.00000
175 1.7826 -0.00000
176 1.7913 -0.00000
177 1.9677 -0.00000
178 1.9936 -0.00000
179 2.2000 -0.00000
180 2.2207 -0.00000
181 2.2389 -0.00000
182 2.2617 -0.00000
183 2.3627 -0.00000
184 2.3680 -0.00000
185 2.3750 -0.00000
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188 2.4260 -0.00000
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200 3.4947 -0.00000
201 3.5319 -0.00000
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203 3.6080 -0.00000
204 3.6597 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.4179 2.00000
3 -24.3852 2.00000
4 -23.7459 2.00000
5 -22.9636 2.00000
6 -21.9708 2.00000
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100 -4.8226 2.00000
101 -4.8005 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30084.89726-35813.07919 29601.52792 89.79600 47.23561 33.10045
Hartree 34483.23174-29439.73269 33521.20252 28.23070 49.47183 32.71745
E(xc) -1327.87485 -1329.39608 -1327.19411 0.29885 -0.10728 -0.18920
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augment -22.57219 -20.33863 -24.44948 -0.37497 -0.08360 1.02666
Kinetic 4566.75980 4545.67551 4499.98367 -3.30735 3.89434 2.71888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1793011 -20.8605609 -18.0642968 -1.9353460 0.2316646 -0.2881803
in kB -6.2306414 -15.8906824 -13.7606080 -1.4742638 0.1764722 -0.2195234
external PRESSURE = -11.9606439 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.628E+03 0.500E+02 -.496E+02 -.650E+03 -.563E+02 0.237E+02 0.211E+02 0.636E+01 -.577E-04 0.413E-03 -.288E-03
0.261E+02 0.628E+03 -.496E+02 -.499E+02 -.649E+03 0.561E+02 0.238E+02 0.209E+02 -.648E+01 -.748E-04 -.316E-03 -.203E-03
-.391E+02 -.452E+03 0.689E+01 0.608E+02 0.474E+03 -.139E+02 -.217E+02 -.221E+02 0.699E+01 -.148E-04 -.896E-03 -.134E-03
-.968E+01 -.209E+03 -.214E+02 0.801E+01 0.206E+03 0.328E+01 0.179E+01 0.316E+01 0.182E+02 0.108E-03 -.707E-03 0.296E-03
0.262E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 -.513E-04 -.208E-03 0.337E-03
0.261E+02 0.625E+03 -.506E+02 -.498E+02 -.645E+03 0.565E+02 0.237E+02 0.206E+02 -.592E+01 -.626E-04 0.444E-03 0.143E-03
0.409E+02 -.873E+02 0.314E+02 -.461E+02 0.884E+02 -.359E+02 0.514E+01 -.106E+01 0.448E+01 0.389E-04 -.158E-03 0.263E-04
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.809E+00 -.468E+01 -.425E-04 0.107E-03 -.568E-04
-.417E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.864E+00 0.470E+01 -.441E-04 -.167E-04 0.320E-04
0.399E+02 -.850E+02 -.282E+02 -.448E+02 0.860E+02 0.325E+02 0.498E+01 -.103E+01 -.435E+01 0.165E-04 -.142E-03 -.133E-04
0.167E+02 -.106E+03 0.188E+02 -.175E+02 0.110E+03 -.241E+02 0.996E+00 -.461E+01 0.559E+01 -.444E-04 -.873E-04 -.433E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.875E+00 -.470E+01 -.347E-04 -.121E-04 0.362E-05
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.903E+00 0.463E+01 -.376E-04 0.107E-03 0.267E-04
-.290E+02 -.120E+03 0.236E+02 0.340E+02 0.126E+03 -.239E+02 -.499E+01 -.618E+01 0.254E+00 0.782E-04 -.433E-04 -.715E-05
0.371E+02 -.835E+02 0.303E+02 -.423E+02 0.845E+02 -.346E+02 0.513E+01 -.940E+00 0.439E+01 -.113E-04 -.143E-03 -.667E-05
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.827E+00 -.469E+01 -.661E-04 0.103E-03 -.763E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.658E-04 -.166E-04 0.463E-04
0.335E+02 -.844E+02 -.328E+02 -.384E+02 0.854E+02 0.373E+02 0.490E+01 -.943E+00 -.445E+01 -.152E-04 -.152E-03 -.106E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.856E+00 -.470E+01 -.513E-04 -.155E-04 -.920E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.849E+00 0.465E+01 -.397E-04 0.107E-03 0.243E-04
-.894E+00 -.611E+02 0.863E+01 0.117E+01 0.555E+02 -.935E+01 -.360E+00 0.621E+01 0.102E+01 -.129E-04 0.176E-03 0.660E-05
0.401E+02 -.571E+03 -.764E+02 -.454E+02 0.584E+03 0.775E+02 0.514E+01 -.130E+02 -.113E+01 -.380E-04 -.341E-03 0.839E-04
-.205E+03 -.811E+03 -.682E+02 0.249E+03 0.827E+03 0.603E+02 -.445E+02 -.157E+02 0.793E+01 0.512E-04 -.536E-03 -.153E-04
0.111E+03 -.829E+03 0.345E+03 -.125E+03 0.844E+03 -.385E+03 0.142E+02 -.156E+02 0.406E+02 -.505E-04 -.677E-03 0.396E-03
0.476E+02 -.802E+03 -.328E+03 -.609E+02 0.818E+03 0.371E+03 0.135E+02 -.163E+02 -.429E+02 0.697E-04 -.695E-03 -.212E-03
0.185E+03 -.754E+03 -.234E+02 -.211E+03 0.764E+03 0.326E+02 0.263E+02 -.963E+01 -.934E+01 -.243E-03 -.597E-03 -.508E-04
0.196E+02 -.833E+03 -.365E+02 -.223E+02 0.877E+03 0.435E+02 0.266E+01 -.446E+02 -.721E+01 -.588E-04 0.214E-04 0.151E-04
-.230E+03 -.750E+03 0.249E+03 0.256E+03 0.758E+03 -.259E+03 -.268E+02 -.938E+01 0.981E+01 -.877E-04 -.712E-03 -.238E-03
-----------------------------------------------------------------------------------------------
-.886E+02 0.643E+02 0.419E+02 -.142E-12 0.296E-11 0.227E-12 0.886E+02 -.643E+02 -.419E+02 -.986E-03 -.114E-01 -.573E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50864 7.79678 0.67795 0.001480 0.000069 -0.006890
6.51330 9.75829 4.81611 -0.001053 -0.003057 -0.008706
0.76072 7.78961 2.08575 0.000537 -0.000728 0.010640
0.76177 9.71460 3.44137 -0.002456 -0.004013 0.006086
6.58891 13.74516 4.75113 -0.054169 -0.070125 0.034270
0.78850 13.61735 3.31016 0.042048 0.011427 0.003551
6.49181 11.62718 0.72106 0.015656 -0.024722 -0.011784
6.48064 5.82302 4.79234 0.001034 -0.000254 0.001782
0.76088 11.61602 2.08213 0.001341 0.006805 0.022380
0.73129 5.80344 3.39963 0.002786 0.003099 -0.002170
2.64501 16.72601 5.62454 0.481524 -0.264646 -0.076565
6.51289 7.80485 6.12339 0.002091 -0.005085 -0.006560
6.50855 9.74008 10.17682 0.009530 -0.004697 -0.001403
0.76300 7.83579 7.52706 0.001266 -0.006905 0.008771
0.77004 9.82430 8.81071 -0.009696 -0.010363 0.012783
6.52595 13.61023 10.29931 0.033341 -0.020793 0.048291
0.78828 13.73435 8.90947 -0.012840 -0.245426 0.018014
6.52213 11.76122 6.07230 -0.005727 0.002482 -0.022156
6.48059 5.80386 10.21467 0.002405 0.005416 0.001554
0.77247 11.80111 7.48133 0.004331 0.083320 0.058414
0.73452 5.83341 8.83165 0.000723 0.002944 -0.003626
2.67732 7.79739 0.67949 0.001021 -0.002821 -0.007106
2.68204 9.74351 4.80560 0.001020 0.036183 -0.001786
4.59342 7.80267 2.08539 0.003259 -0.002557 0.013965
4.60156 9.72844 3.44503 0.004304 -0.027602 0.018194
2.68761 13.68734 4.70903 0.125606 0.322444 0.151890
4.65150 13.71272 3.38284 -0.036072 -0.036403 -0.056893
2.71037 11.62279 0.74401 -0.008323 -0.000619 -0.016024
2.64631 5.81412 4.79070 0.001628 0.005844 0.002428
4.61230 11.67827 2.15967 0.023623 -0.061254 -0.057106
4.56414 5.81494 3.40228 0.000601 0.007156 -0.005438
2.67352 7.79538 6.12115 0.004180 0.006780 -0.011883
2.69104 9.74355 10.18362 -0.010992 0.002946 0.004691
4.59248 7.81574 7.51503 0.000196 0.001959 0.014758
4.59896 9.79392 8.80071 0.003041 -0.003650 0.003331
2.70712 13.60232 10.32466 -0.031253 -0.020314 0.037329
4.60340 13.69918 8.89313 -0.014989 -0.028662 -0.033810
2.69292 11.73339 6.08138 -0.016471 0.138038 -0.039848
2.65022 5.80436 10.21633 0.000915 0.004278 0.001105
4.60829 11.77401 7.48763 0.002678 -0.018574 0.026268
4.56465 5.82293 8.82889 0.002896 0.001851 -0.002913
4.57990 16.74829 8.06752 -0.303930 0.180345 -0.071108
2.61529 15.02138 5.66233 0.300765 0.418681 -0.283578
0.86572 14.92975 2.26679 -0.000895 0.007302 -0.021924
2.56419 4.50909 5.85675 0.004626 0.004604 0.003864
0.64623 4.49292 2.34034 0.003030 -0.001541 -0.003481
2.78392 14.92763 0.50428 0.027223 -0.006610 0.000729
0.85840 15.26793 8.44551 -0.029665 0.697834 -0.448507
2.56408 4.49973 0.44492 0.002506 -0.003127 0.004333
0.64960 4.55241 7.73760 0.002738 -0.001903 -0.005562
6.65516 14.98788 5.82215 0.032088 -0.041942 0.027946
4.72097 14.97278 2.27684 -0.004396 0.008275 0.034207
6.39393 4.52096 5.86154 0.004610 -0.004758 0.002957
4.48127 4.50667 2.33991 0.003841 -0.000687 -0.002091
6.60494 14.94358 0.47201 -0.028871 -0.008848 0.014135
4.56018 15.09894 8.04999 0.115895 0.091353 0.081095
6.39589 4.49938 0.44338 0.002760 -0.001672 0.002986
4.47916 4.53591 7.74195 0.003636 -0.004201 -0.003953
0.10017 15.04788 1.62016 -0.013675 0.000440 -0.006608
7.15387 4.43863 6.51420 -0.000532 -0.000413 -0.001519
1.40495 4.40367 1.68870 -0.000581 -0.001742 0.000870
2.01657 15.04383 1.15704 0.009331 -0.000924 -0.008840
0.71757 15.87139 7.65904 0.226965 -0.421405 0.313580
7.15443 4.40829 1.09524 -0.000347 -0.002723 -0.001873
1.41225 4.45630 7.08966 -0.001683 -0.001508 0.001787
7.28917 15.73850 5.76562 -0.027722 0.079226 -0.097206
3.94650 15.07453 1.63373 -0.005705 -0.008517 0.050076
3.32288 4.42469 6.51019 0.000736 0.000409 -0.002913
5.23968 4.41536 1.68802 -0.000704 -0.000268 0.001357
5.84971 15.04771 1.14081 -0.010510 0.029754 0.002996
3.32293 4.41141 1.09660 -0.000918 -0.001082 0.000182
5.24045 4.44747 7.09130 -0.000867 -0.003732 0.001683
3.39131 19.00826 7.01923 -0.083954 0.580286 0.297145
3.42813 17.41444 7.00784 -0.143091 0.037308 0.056941
6.08539 17.21741 7.81000 -0.245393 -0.064695 0.022148
2.11288 17.23408 4.18566 -0.096991 -0.012091 0.167739
4.16016 17.23475 9.52997 0.181932 -0.125799 0.117287
1.04756 16.82896 6.30290 0.210020 -0.012174 -0.089521
3.33545 19.98966 7.17219 0.040687 -0.370564 -0.156808
4.33015 17.12041 5.08737 -0.743977 -0.812666 -0.128382
-----------------------------------------------------------------------------------
total drift: 0.048248 -0.016593 0.064772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5680570801 eV
energy without entropy= -445.4973886827 energy(sigma->0) = -445.54450095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.704 0.922 0.170 1.797
6 0.711 0.927 0.153 1.791
7 0.726 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.593 0.870 0.434 1.898
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.717 0.913 0.153 1.782
17 0.707 0.912 0.190 1.809
18 0.727 0.919 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.913 0.054 1.693
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.705 0.917 0.172 1.794
27 0.712 0.912 0.151 1.776
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.931 0.058 1.717
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.913 0.154 1.783
37 0.707 0.908 0.172 1.786
38 0.726 0.919 0.056 1.701
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.627 0.949 0.482 2.057
43 1.240 2.946 0.005 4.191
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.236 2.964 0.008 4.208
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.968 0.005 4.211
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 0.135 0.006 0.000 0.141
63 0.134 0.006 0.000 0.140
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 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.128 0.007 0.000 0.135
74 1.018 2.054 0.007 3.078
75 1.475 3.747 0.006 5.227
76 1.474 3.748 0.005 5.228
77 1.475 3.747 0.006 5.228
78 1.470 3.743 0.003 5.217
79 1.471 3.737 0.006 5.214
80 1.484 3.677 0.003 5.164
--------------------------------------------------
tot 61.79 110.28 5.00 177.07
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 823.574
User time (sec): 821.567
System time (sec): 2.008
Elapsed time (sec): 823.597
Maximum memory used (kb): 1600984.
Average memory used (kb): N/A
Minor page faults: 178008
Major page faults: 0
Voluntary context switches: 8625