iterations/neb0_image04_iter46_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:31:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.523- 76 1.59 78 1.64 43 1.66 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.849 0.538 0.948- 55 1.68 7 2.36 17 2.37 37 2.37
17 0.101 0.542 0.823- 48 1.64 36 2.36 16 2.37 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.465 0.694- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.37
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.596 0.540 0.823- 56 1.64 36 2.35 16 2.37 40 2.38
38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.465 0.693- 35 2.38 38 2.38 37 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.602 0.660 0.740- 77 1.61 75 1.61 56 1.65 74 1.68
43 0.355 0.593 0.520- 26 1.64 11 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.752- 63 0.97 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.744- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.030 0.622 0.735- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.436 0.746 0.655- 79 0.98
74 0.467 0.685 0.632- 42 1.68 11 1.68
75 0.805 0.675 0.721- 42 1.61
76 0.362 0.679 0.386- 11 1.59
77 0.557 0.680 0.876- 42 1.61
78 0.129 0.669 0.550- 11 1.64
79 0.414 0.783 0.679- 73 0.98
80 0.596 0.746 0.509-
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)
0.848314580 0.307063990 0.063017700
0.848838870 0.385119600 0.444728340
0.098295400 0.307002510 0.193014560
0.098570810 0.383141230 0.317898090
0.855654370 0.541186750 0.436819040
0.104069890 0.537533890 0.307607170
0.849775910 0.458684730 0.064451020
0.845019350 0.229286850 0.442192000
0.099696740 0.458449100 0.193222770
0.094878250 0.228538270 0.313903640
0.336771920 0.658483390 0.523242860
0.848740700 0.307663500 0.564505540
0.849049060 0.383528110 0.938989940
0.098796170 0.308132740 0.693770180
0.099455080 0.386403650 0.812313350
0.849481470 0.537728290 0.948384570
0.101456300 0.542118280 0.822788470
0.850041850 0.464015890 0.562676760
0.844976940 0.228473480 0.942734880
0.099161530 0.465409070 0.693595250
0.095081310 0.229316740 0.814882300
0.348321330 0.307056580 0.063030310
0.348653900 0.385391690 0.444651340
0.598302880 0.307000730 0.192919180
0.598903390 0.383123160 0.317926720
0.354441280 0.539880230 0.433896670
0.605540550 0.538286720 0.308332240
0.350114100 0.458229620 0.066151680
0.345005340 0.229098770 0.442011580
0.600617860 0.458779460 0.194042700
0.595063730 0.228627250 0.313931380
0.348533280 0.307650010 0.564196100
0.349374440 0.383603460 0.939440470
0.598515480 0.307909660 0.693557900
0.598999260 0.385888910 0.812283190
0.348826880 0.536726770 0.951299740
0.596284900 0.539975180 0.823439110
0.349032230 0.464340510 0.562756520
0.345045080 0.228438590 0.942790330
0.599437320 0.464504700 0.692556630
0.595008900 0.229215000 0.814792060
0.602179820 0.660163880 0.739593140
0.354824480 0.593187650 0.520423660
0.111423650 0.589568980 0.211703860
0.333965120 0.177883310 0.541218160
0.083647110 0.176891770 0.215930440
0.362532380 0.588585270 0.046869450
0.128114580 0.598773940 0.752452290
0.333767790 0.176930000 0.041116770
0.083965740 0.178532530 0.714477800
0.853821480 0.593802520 0.526215670
0.614321330 0.589766850 0.211254710
0.833790230 0.178120060 0.541490460
0.583947610 0.177022290 0.215872640
0.861614340 0.589497820 0.044950000
0.595449560 0.594921130 0.743545700
0.833888080 0.176970640 0.041051240
0.583867450 0.178339030 0.714689740
0.011621900 0.593489580 0.151277990
0.933114090 0.174687430 0.601568740
0.182705230 0.173266870 0.155858680
0.262409740 0.593826160 0.106218230
0.030014030 0.622105070 0.735368630
0.932901000 0.173365100 0.101185260
0.183434750 0.174907980 0.654567380
0.940617310 0.622227930 0.519539140
0.513079730 0.593946950 0.152184150
0.433194080 0.174386420 0.601335750
0.682932700 0.173408520 0.155740090
0.761771830 0.594229450 0.105108130
0.432815590 0.173343890 0.101209440
0.683257730 0.174822450 0.654677710
0.435734910 0.746202170 0.655002650
0.467162000 0.684740150 0.631770650
0.804884250 0.674648420 0.720528430
0.361858070 0.679064260 0.385544690
0.557313400 0.680227830 0.876460800
0.129349120 0.668615230 0.549559020
0.414190890 0.783143480 0.678626320
0.596410950 0.745814260 0.509319420
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)
0.84831458 0.30706399 0.06301770
0.84883887 0.38511960 0.44472834
0.09829540 0.30700251 0.19301456
0.09857081 0.38314123 0.31789809
0.85565437 0.54118675 0.43681904
0.10406989 0.53753389 0.30760717
0.84977591 0.45868473 0.06445102
0.84501935 0.22928685 0.44219200
0.09969674 0.45844910 0.19322277
0.09487825 0.22853827 0.31390364
0.33677192 0.65848339 0.52324286
0.84874070 0.30766350 0.56450554
0.84904906 0.38352811 0.93898994
0.09879617 0.30813274 0.69377018
0.09945508 0.38640365 0.81231335
0.84948147 0.53772829 0.94838457
0.10145630 0.54211828 0.82278847
0.85004185 0.46401589 0.56267676
0.84497694 0.22847348 0.94273488
0.09916153 0.46540907 0.69359525
0.09508131 0.22931674 0.81488230
0.34832133 0.30705658 0.06303031
0.34865390 0.38539169 0.44465134
0.59830288 0.30700073 0.19291918
0.59890339 0.38312316 0.31792672
0.35444128 0.53988023 0.43389667
0.60554055 0.53828672 0.30833224
0.35011410 0.45822962 0.06615168
0.34500534 0.22909877 0.44201158
0.60061786 0.45877946 0.19404270
0.59506373 0.22862725 0.31393138
0.34853328 0.30765001 0.56419610
0.34937444 0.38360346 0.93944047
0.59851548 0.30790966 0.69355790
0.59899926 0.38588891 0.81228319
0.34882688 0.53672677 0.95129974
0.59628490 0.53997518 0.82343911
0.34903223 0.46434051 0.56275652
0.34504508 0.22843859 0.94279033
0.59943732 0.46450470 0.69255663
0.59500890 0.22921500 0.81479206
0.60217982 0.66016388 0.73959314
0.35482448 0.59318765 0.52042366
0.11142365 0.58956898 0.21170386
0.33396512 0.17788331 0.54121816
0.08364711 0.17689177 0.21593044
0.36253238 0.58858527 0.04686945
0.12811458 0.59877394 0.75245229
0.33376779 0.17693000 0.04111677
0.08396574 0.17853253 0.71447780
0.85382148 0.59380252 0.52621567
0.61432133 0.58976685 0.21125471
0.83379023 0.17812006 0.54149046
0.58394761 0.17702229 0.21587264
0.86161434 0.58949782 0.04495000
0.59544956 0.59492113 0.74354570
0.83388808 0.17697064 0.04105124
0.58386745 0.17833903 0.71468974
0.01162190 0.59348958 0.15127799
0.93311409 0.17468743 0.60156874
0.18270523 0.17326687 0.15585868
0.26240974 0.59382616 0.10621823
0.03001403 0.62210507 0.73536863
0.93290100 0.17336510 0.10118526
0.18343475 0.17490798 0.65456738
0.94061731 0.62222793 0.51953914
0.51307973 0.59394695 0.15218415
0.43319408 0.17438642 0.60133575
0.68293270 0.17340852 0.15574009
0.76177183 0.59422945 0.10510813
0.43281559 0.17334389 0.10120944
0.68325773 0.17482245 0.65467771
0.43573491 0.74620217 0.65500265
0.46716200 0.68474015 0.63177065
0.80488425 0.67464842 0.72052843
0.36185807 0.67906426 0.38554469
0.55731340 0.68022783 0.87646080
0.12934912 0.66861523 0.54955902
0.41419089 0.78314348 0.67862632
0.59641095 0.74581426 0.50931942
position of ions in cartesian coordinates (Angst):
6.50071946 7.77676402 0.68293920
6.50473714 9.75361601 4.81963665
0.75324748 7.77520697 2.09174897
0.75535797 9.70351142 3.44514425
6.55696500 13.70620387 4.73392151
0.79749797 13.61369080 3.33361888
6.51191778 11.61674121 0.69847246
6.47546778 5.80696462 4.79214967
0.76398609 11.61077360 2.09400540
0.72706152 5.78800593 3.40185536
2.58071690 16.67688203 5.67051892
6.50398486 7.79194733 6.11769331
6.50634785 9.71330962 10.17607812
0.75708493 7.80383140 7.51856782
0.76213422 9.78613612 8.80325098
6.50966145 13.61861422 10.27789017
0.77746977 13.72979598 8.91677257
6.51395570 11.75175923 6.09787434
6.47514279 5.78636505 10.21666301
0.75988472 11.78704319 7.51667206
0.72861759 5.80772162 8.83109135
2.66922118 7.77657636 0.68307586
2.67176970 9.76050702 4.81880218
4.58485480 7.77516189 2.09071531
4.58945657 9.70305377 3.44545453
2.71611897 13.67311468 4.70225103
4.64031779 13.63275713 3.34147665
2.68295936 11.60521500 0.71690296
2.64381042 5.80220127 4.79019442
4.60259472 11.61914036 2.10289119
4.56003287 5.79025946 3.40215599
2.67084538 7.79160568 6.11433983
2.67729127 9.71521795 10.18096063
4.58648397 7.79818163 7.51626729
4.59019123 9.77309971 8.80292412
2.67309526 13.59324952 10.30948262
4.56939082 13.67551940 8.92382373
2.67466888 11.75998062 6.09873872
2.64411495 5.78548142 10.21726393
4.59354813 11.76413893 7.50541626
4.55961270 5.80514493 8.83011340
4.61456418 16.71944246 8.01516315
2.71905547 15.02318906 5.63996651
0.85385057 14.93154190 2.29428977
2.55920811 4.50510829 5.86532192
0.64099617 4.47999635 2.34009432
2.77812188 14.90662827 0.50793642
0.98175484 15.16466856 8.15452110
2.55769595 4.48096457 0.44559313
0.64343786 4.52155056 7.74298168
6.54291938 15.03876138 5.70273603
4.70760578 14.93655320 2.28942222
6.38941791 4.51110426 5.86827290
4.47484893 4.48330192 2.33946793
6.60263685 14.92973969 0.48713484
4.56298952 15.06709152 8.05799807
6.39016775 4.48199382 0.44488296
4.47423466 4.51664994 7.74527853
0.08905978 15.03083580 1.63943891
7.15054658 4.42416879 6.51935684
1.40008845 4.38819140 1.68908104
2.01087208 15.03936009 1.15111458
0.23000051 15.75555742 7.96938104
7.14891365 4.39067920 1.09657097
1.40567883 4.42975448 7.09371688
7.20804451 15.75866900 5.63038074
3.93178128 15.04241925 1.64925920
3.31960955 4.41654535 6.51683187
5.23338157 4.39177886 1.68779585
5.83753371 15.04957390 1.13908413
3.31670915 4.39014203 1.09683302
5.23587231 4.42758833 7.09491256
3.33908019 18.89846540 7.09843402
3.57990912 17.34186599 6.84666279
6.16790850 17.08628081 7.80855393
2.77295458 17.19811726 4.17824805
4.27074832 17.22758607 9.49843357
0.99121524 16.93348304 5.95571399
3.17398621 19.83404840 7.35444987
4.57035675 18.88864111 5.51962698
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2087630E+04 (-0.1161050E+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 = 22679.75326979
-Hartree energ DENC = -36861.43703407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.49980332
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00009087
eigenvalues EBANDS = -540.27282847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.63047259 eV
energy without entropy = 2087.63056346 energy(sigma->0) = 2087.63050288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229342E+04 (-0.2138738E+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 = 22679.75326979
-Hartree energ DENC = -36861.43703407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.49980332
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01043182
eigenvalues EBANDS = -2769.60440627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.71144615 eV
energy without entropy = -141.70101433 energy(sigma->0) = -141.70796888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3241940E+03 (-0.3207487E+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 = 22679.75326979
-Hartree energ DENC = -36861.43703407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.49980332
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03082231
eigenvalues EBANDS = -3093.77798272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.90541310 eV
energy without entropy = -465.87459078 energy(sigma->0) = -465.89513899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1242446E+02 (-0.1237073E+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 = 22679.75326979
-Hartree energ DENC = -36861.43703407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.49980332
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03159206
eigenvalues EBANDS = -3106.20167795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.32987807 eV
energy without entropy = -478.29828601 energy(sigma->0) = -478.31934738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4692622E+00 (-0.4690144E+00)
number of electron 325.9999887 magnetization
augmentation part 12.2456370 magnetization
Broyden mixing:
rms(total) = 0.42935E+01 rms(broyden)= 0.42902E+01
rms(prec ) = 0.44896E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -36861.43703407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.49980332
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03159527
eigenvalues EBANDS = -3106.67093698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.79914031 eV
energy without entropy = -478.76754504 energy(sigma->0) = -478.78860855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3111679E+02 (-0.1464327E+02)
number of electron 325.9999814 magnetization
augmentation part 8.4543434 magnetization
Broyden mixing:
rms(total) = 0.37955E+01 rms(broyden)= 0.37934E+01
rms(prec ) = 0.40822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
0.5917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37258.35644168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15664804
PAW double counting = 19917.10722482 -19248.31789416
entropy T*S EENTRO = -0.02807635
eigenvalues EBANDS = -2698.87895908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.68235439 eV
energy without entropy = -447.65427804 energy(sigma->0) = -447.67299561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6742885E+01 (-0.3002544E+02)
number of electron 325.9999925 magnetization
augmentation part 9.4264659 magnetization
Broyden mixing:
rms(total) = 0.20897E+01 rms(broyden)= 0.20870E+01
rms(prec ) = 0.22066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7780
1.1548 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37289.62947546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07235975
PAW double counting = 23992.66915860 -23322.62320956
entropy T*S EENTRO = -0.03064163
eigenvalues EBANDS = -2675.51857517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.42523947 eV
energy without entropy = -454.39459784 energy(sigma->0) = -454.41502559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6096617E+01 (-0.8730968E+00)
number of electron 325.9999922 magnetization
augmentation part 9.4964976 magnetization
Broyden mixing:
rms(total) = 0.12779E+01 rms(broyden)= 0.12777E+01
rms(prec ) = 0.13863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
0.4555 0.9597 2.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37331.87380485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35065992
PAW double counting = 29183.11797469 -28513.64747738
entropy T*S EENTRO = 0.00439833
eigenvalues EBANDS = -2630.91551710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.32862240 eV
energy without entropy = -448.33302073 energy(sigma->0) = -448.33008851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2126719E+01 (-0.2235034E+01)
number of electron 325.9999881 magnetization
augmentation part 8.9483212 magnetization
Broyden mixing:
rms(total) = 0.97328E+00 rms(broyden)= 0.96801E+00
rms(prec ) = 0.10397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
2.0384 0.9921 0.4305 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37359.18497746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39362121
PAW double counting = 34972.91071346 -34304.48714341
entropy T*S EENTRO = 0.01730490
eigenvalues EBANDS = -2606.48656654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.20190384 eV
energy without entropy = -446.21920874 energy(sigma->0) = -446.20767214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7651907E+00 (-0.4104574E+00)
number of electron 325.9999872 magnetization
augmentation part 8.8904019 magnetization
Broyden mixing:
rms(total) = 0.10275E+01 rms(broyden)= 0.10269E+01
rms(prec ) = 0.10897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
1.9656 0.9835 0.4468 0.4391 0.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37360.25336403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46939369
PAW double counting = 35123.63116157 -34455.03022870
entropy T*S EENTRO = 0.02221876
eigenvalues EBANDS = -2604.91103844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43671314 eV
energy without entropy = -445.45893190 energy(sigma->0) = -445.44411939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7619970E+00 (-0.7970871E-01)
number of electron 325.9999887 magnetization
augmentation part 9.0425734 magnetization
Broyden mixing:
rms(total) = 0.62339E+00 rms(broyden)= 0.62257E+00
rms(prec ) = 0.67586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
1.7613 0.9135 0.9135 0.9299 0.4744 0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37358.87500976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09212401
PAW double counting = 34671.22484175 -34002.32833682
entropy T*S EENTRO = -0.01424150
eigenvalues EBANDS = -2605.40923782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67471614 eV
energy without entropy = -444.66047463 energy(sigma->0) = -444.66996897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.4641107E+00 (-0.9491176E+00)
number of electron 325.9999913 magnetization
augmentation part 9.4584092 magnetization
Broyden mixing:
rms(total) = 0.71850E+00 rms(broyden)= 0.71330E+00
rms(prec ) = 0.82321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9113
2.1653 0.9674 0.9674 0.7638 0.7638 0.4546 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37358.23156192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71893911
PAW double counting = 33948.43821029 -33279.09638205
entropy T*S EENTRO = -0.01348771
eigenvalues EBANDS = -2606.58968859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13882687 eV
energy without entropy = -445.12533916 energy(sigma->0) = -445.13433097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.7290135E+00 (-0.8966978E-01)
number of electron 325.9999878 magnetization
augmentation part 8.9810322 magnetization
Broyden mixing:
rms(total) = 0.59503E+00 rms(broyden)= 0.58999E+00
rms(prec ) = 0.63960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
2.1398 0.9319 0.9319 0.6923 0.6923 0.6607 0.3837 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37359.68940242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95886682
PAW double counting = 34894.98971057 -34225.73913171
entropy T*S EENTRO = -0.04440678
eigenvalues EBANDS = -2605.52059384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40981336 eV
energy without entropy = -444.36540658 energy(sigma->0) = -444.39501110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1589517E+00 (-0.2257464E+00)
number of electron 325.9999901 magnetization
augmentation part 9.2910717 magnetization
Broyden mixing:
rms(total) = 0.26404E+00 rms(broyden)= 0.26053E+00
rms(prec ) = 0.31200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9535
2.1040 2.1040 0.7130 0.7130 0.9956 0.7827 0.5072 0.3309 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37360.17265446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82726886
PAW double counting = 34697.80353151 -34028.38083128
entropy T*S EENTRO = -0.04665284
eigenvalues EBANDS = -2604.91666749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25086170 eV
energy without entropy = -444.20420886 energy(sigma->0) = -444.23531076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7133264E-01 (-0.3920062E-01)
number of electron 325.9999902 magnetization
augmentation part 9.2259696 magnetization
Broyden mixing:
rms(total) = 0.54297E+00 rms(broyden)= 0.54036E+00
rms(prec ) = 0.57605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
2.2134 2.2134 0.7659 0.7659 0.8861 0.8213 0.5254 0.3576 0.3186 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37355.75817087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95655037
PAW double counting = 34551.41151415 -33881.84908127
entropy T*S EENTRO = -0.08324170
eigenvalues EBANDS = -2609.63490902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32219434 eV
energy without entropy = -444.23895265 energy(sigma->0) = -444.29444711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1472921E+00 (-0.3682484E-01)
number of electron 325.9999897 magnetization
augmentation part 9.2320981 magnetization
Broyden mixing:
rms(total) = 0.21249E+00 rms(broyden)= 0.21022E+00
rms(prec ) = 0.22909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
2.0254 2.0254 1.2216 0.7990 0.7990 0.7701 0.7701 0.5085 0.3564 0.3215
0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37354.92482272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96377879
PAW double counting = 34561.18401168 -33891.60002245
entropy T*S EENTRO = -0.07860893
eigenvalues EBANDS = -2610.35438261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17490225 eV
energy without entropy = -444.09629332 energy(sigma->0) = -444.14869927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3692166E-01 (-0.7133031E-02)
number of electron 325.9999894 magnetization
augmentation part 9.1869306 magnetization
Broyden mixing:
rms(total) = 0.58632E-01 rms(broyden)= 0.55204E-01
rms(prec ) = 0.59311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
2.3716 2.0224 2.0224 0.7995 0.7995 0.8792 0.7718 0.7718 0.5167 0.3547
0.3234 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37354.64939081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00900420
PAW double counting = 34658.55389825 -33989.00879469
entropy T*S EENTRO = -0.06152332
eigenvalues EBANDS = -2610.69016152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21182391 eV
energy without entropy = -444.15030058 energy(sigma->0) = -444.19131613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2597764E-01 (-0.1014270E-02)
number of electron 325.9999893 magnetization
augmentation part 9.1813630 magnetization
Broyden mixing:
rms(total) = 0.18873E-01 rms(broyden)= 0.17381E-01
rms(prec ) = 0.21520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9901
2.5780 1.9245 1.9245 0.8008 0.8008 1.0412 1.0412 0.7158 0.7158 0.5087
0.3540 0.3233 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37354.86434721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09593231
PAW double counting = 34745.27399814 -34075.74946546
entropy T*S EENTRO = -0.05570360
eigenvalues EBANDS = -2610.57335974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23780154 eV
energy without entropy = -444.18209795 energy(sigma->0) = -444.21923368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5814213E-02 (-0.4629593E-03)
number of electron 325.9999892 magnetization
augmentation part 9.1613370 magnetization
Broyden mixing:
rms(total) = 0.35336E-01 rms(broyden)= 0.35159E-01
rms(prec ) = 0.40357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
2.5392 2.0191 2.0191 0.8179 0.8179 1.0724 0.9046 0.7501 0.7501 0.5104
0.5104 0.3563 0.3229 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37354.26979294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12509597
PAW double counting = 34742.72021963 -34073.19210717
entropy T*S EENTRO = -0.05513237
eigenvalues EBANDS = -2611.20704288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24361576 eV
energy without entropy = -444.18848339 energy(sigma->0) = -444.22523830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1934836E-02 (-0.1376139E-03)
number of electron 325.9999892 magnetization
augmentation part 9.1661875 magnetization
Broyden mixing:
rms(total) = 0.32857E-01 rms(broyden)= 0.32757E-01
rms(prec ) = 0.36847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0455
2.7036 2.3403 2.3403 1.1992 1.1992 0.7855 0.7855 0.8928 0.7202 0.7202
0.6607 0.5143 0.3550 0.3231 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37353.95904026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12254904
PAW double counting = 34741.67703960 -34072.15132273
entropy T*S EENTRO = -0.05188812
eigenvalues EBANDS = -2611.51803213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24555059 eV
energy without entropy = -444.19366247 energy(sigma->0) = -444.22825455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2628239E-02 (-0.2478796E-03)
number of electron 325.9999893 magnetization
augmentation part 9.1799482 magnetization
Broyden mixing:
rms(total) = 0.93474E-02 rms(broyden)= 0.91294E-02
rms(prec ) = 0.11078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
2.9594 2.1724 2.1724 1.6453 0.7920 0.7920 1.0753 1.0302 1.0302 0.7246
0.7246 0.6244 0.5152 0.3550 0.3231 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37353.55665738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13124694
PAW double counting = 34734.94415015 -34065.41524568
entropy T*S EENTRO = -0.05461314
eigenvalues EBANDS = -2611.93220373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24817883 eV
energy without entropy = -444.19356569 energy(sigma->0) = -444.22997445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2956732E-02 (-0.1305916E-03)
number of electron 325.9999893 magnetization
augmentation part 9.1862170 magnetization
Broyden mixing:
rms(total) = 0.17793E-01 rms(broyden)= 0.17657E-01
rms(prec ) = 0.20725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
3.6523 2.4402 1.8054 1.5382 1.5382 1.0314 1.0314 0.7897 0.7897 0.7705
0.7705 0.7029 0.7029 0.5145 0.3550 0.3231 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37352.91551457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12453420
PAW double counting = 34712.90810494 -34043.37323637
entropy T*S EENTRO = -0.05796332
eigenvalues EBANDS = -2612.57220443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25113556 eV
energy without entropy = -444.19317224 energy(sigma->0) = -444.23181445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1203121E-02 (-0.5559267E-04)
number of electron 325.9999893 magnetization
augmentation part 9.1822067 magnetization
Broyden mixing:
rms(total) = 0.65481E-02 rms(broyden)= 0.65238E-02
rms(prec ) = 0.77766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
3.9497 2.5553 1.9794 1.9794 1.3449 1.3449 0.7918 0.7918 0.9316 0.8673
0.8673 0.7578 0.7578 0.6933 0.5148 0.3550 0.3231 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37352.50003349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12602908
PAW double counting = 34714.33432236 -34044.80392530
entropy T*S EENTRO = -0.05673093
eigenvalues EBANDS = -2612.98714440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25233868 eV
energy without entropy = -444.19560775 energy(sigma->0) = -444.23342837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9328511E-03 (-0.2788653E-04)
number of electron 325.9999893 magnetization
augmentation part 9.1797926 magnetization
Broyden mixing:
rms(total) = 0.29349E-02 rms(broyden)= 0.28533E-02
rms(prec ) = 0.31575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
4.3681 2.5819 2.0362 2.0362 1.4199 1.4199 0.7922 0.7922 0.9373 0.9373
0.8513 0.8513 0.7702 0.7702 0.6669 0.5148 0.3550 0.3231 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37352.12030497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12256003
PAW double counting = 34715.16789617 -34045.63876289
entropy T*S EENTRO = -0.05592827
eigenvalues EBANDS = -2613.36387559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25327154 eV
energy without entropy = -444.19734326 energy(sigma->0) = -444.23462878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5197986E-03 (-0.7031807E-05)
number of electron 325.9999893 magnetization
augmentation part 9.1792869 magnetization
Broyden mixing:
rms(total) = 0.19946E-02 rms(broyden)= 0.19857E-02
rms(prec ) = 0.21703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
5.4405 2.8593 2.3253 1.8625 1.8625 1.2345 1.2345 0.7926 0.7926 1.0569
0.8817 0.8817 0.7440 0.7440 0.7542 0.6999 0.5147 0.3550 0.3231 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37351.98330980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12145603
PAW double counting = 34719.16411678 -34049.63437492
entropy T*S EENTRO = -0.05603363
eigenvalues EBANDS = -2613.50078980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25379133 eV
energy without entropy = -444.19775770 energy(sigma->0) = -444.23511346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3275186E-03 (-0.1192857E-04)
number of electron 325.9999893 magnetization
augmentation part 9.1820564 magnetization
Broyden mixing:
rms(total) = 0.59239E-02 rms(broyden)= 0.59043E-02
rms(prec ) = 0.67435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
6.2608 2.8924 2.1703 1.6330 1.6330 1.5886 1.1112 1.1112 1.1582 0.7934
0.7934 0.8094 0.8094 0.7424 0.7424 0.8178 0.6769 0.5148 0.3550 0.3231
0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37351.90317465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11976612
PAW double counting = 34722.36703991 -34052.83720910
entropy T*S EENTRO = -0.05654487
eigenvalues EBANDS = -2613.57914025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25411885 eV
energy without entropy = -444.19757398 energy(sigma->0) = -444.23527056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.6548538E-04 (-0.1120216E-04)
number of electron 325.9999893 magnetization
augmentation part 9.1786591 magnetization
Broyden mixing:
rms(total) = 0.15700E-02 rms(broyden)= 0.15081E-02
rms(prec ) = 0.17968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
6.5309 2.8655 2.4562 1.7501 1.7501 1.2537 1.2537 1.2474 1.2474 1.1782
0.7928 0.7928 0.3231 0.3550 0.7817 0.7817 0.7596 0.7596 0.5148 0.6990
0.6337 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37351.80325174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12072167
PAW double counting = 34722.60629729 -34053.07786459
entropy T*S EENTRO = -0.05604639
eigenvalues EBANDS = -2613.67918458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25418434 eV
energy without entropy = -444.19813795 energy(sigma->0) = -444.23550221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.7695160E-04 (-0.4073057E-05)
number of electron 325.9999893 magnetization
augmentation part 9.1771791 magnetization
Broyden mixing:
rms(total) = 0.47023E-02 rms(broyden)= 0.46910E-02
rms(prec ) = 0.53405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
6.8490 2.8379 2.1518 2.1518 1.6805 1.6805 1.0835 1.0835 1.1338 1.1338
0.7931 0.7931 0.8607 0.8607 0.3231 0.3550 0.7591 0.7591 0.5148 0.6857
0.6784 0.6784 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37351.77108520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12125677
PAW double counting = 34723.50333801 -34053.97598517
entropy T*S EENTRO = -0.05573670
eigenvalues EBANDS = -2613.71119300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25426129 eV
energy without entropy = -444.19852459 energy(sigma->0) = -444.23568239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1160408E-04 (-0.1484917E-05)
number of electron 325.9999893 magnetization
augmentation part 9.1782727 magnetization
Broyden mixing:
rms(total) = 0.20356E-02 rms(broyden)= 0.20302E-02
rms(prec ) = 0.23151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
7.1096 3.0977 2.2762 2.2762 1.6483 1.6483 1.5080 0.9769 0.9769 1.1480
1.1480 0.7931 0.7931 1.0233 0.7962 0.7962 0.7342 0.7342 0.3231 0.3550
0.5148 0.7365 0.6785 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37351.76885704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12054415
PAW double counting = 34722.84605865 -34053.31774333
entropy T*S EENTRO = -0.05602473
eigenvalues EBANDS = -2613.71339459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25427289 eV
energy without entropy = -444.19824816 energy(sigma->0) = -444.23559798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3302668E-04 (-0.8773676E-06)
number of electron 325.9999893 magnetization
augmentation part 9.1786683 magnetization
Broyden mixing:
rms(total) = 0.10865E-02 rms(broyden)= 0.10784E-02
rms(prec ) = 0.12535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
7.1427 3.2610 2.2072 1.9982 1.9982 1.8107 1.8107 1.1895 1.1895 1.0089
1.0089 0.7931 0.7931 0.9348 0.9348 0.3231 0.3550 0.7701 0.7701 0.7137
0.7137 0.5148 0.7040 0.7040 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37351.74702252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12004268
PAW double counting = 34722.29768044 -34052.76861689
entropy T*S EENTRO = -0.05618495
eigenvalues EBANDS = -2613.73534867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25430592 eV
energy without entropy = -444.19812097 energy(sigma->0) = -444.23557761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1852953E-04 (-0.2343679E-06)
number of electron 325.9999893 magnetization
augmentation part 9.1789299 magnetization
Broyden mixing:
rms(total) = 0.55246E-03 rms(broyden)= 0.54968E-03
rms(prec ) = 0.62577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
7.4445 3.5923 2.7710 1.9203 1.8638 1.8638 1.7405 1.2545 1.2545 0.9574
0.9574 0.7930 0.7930 1.0918 1.0918 0.3231 0.3550 0.7880 0.7880 0.8575
0.7214 0.7214 0.5148 0.7059 0.7059 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37351.73719795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11983835
PAW double counting = 34721.84187052 -34052.31265758
entropy T*S EENTRO = -0.05620434
eigenvalues EBANDS = -2613.74511744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25432445 eV
energy without entropy = -444.19812011 energy(sigma->0) = -444.23558967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1148940E-04 (-0.3340983E-06)
number of electron 325.9999893 magnetization
augmentation part 9.1794464 magnetization
Broyden mixing:
rms(total) = 0.61395E-03 rms(broyden)= 0.60834E-03
rms(prec ) = 0.68898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
7.5354 3.7783 2.7169 2.1630 2.1630 1.7274 1.7274 1.2097 1.2097 1.0026
1.0026 0.7931 0.7931 1.0769 1.0769 0.3231 0.3550 0.8495 0.8495 0.7595
0.7595 0.7280 0.7280 0.5148 0.6991 0.6991 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37351.72572082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11949960
PAW double counting = 34721.47212491 -34051.94257457
entropy T*S EENTRO = -0.05628243
eigenvalues EBANDS = -2613.75652662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25433594 eV
energy without entropy = -444.19805351 energy(sigma->0) = -444.23557513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2009525E-05 (-0.5446259E-07)
number of electron 325.9999893 magnetization
augmentation part 9.1794464 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.75326979
-Hartree energ DENC = -37351.72106246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11958080
PAW double counting = 34721.62991687 -34052.10060081
entropy T*S EENTRO = -0.05620625
eigenvalues EBANDS = -2613.76111009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25433795 eV
energy without entropy = -444.19813170 energy(sigma->0) = -444.23560253
--------------------------------------------------------------------------------------------------------
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 -89.9372 2 -89.9634 3 -89.9355 4 -89.9327 5 -90.0710
6 -90.0846 7 -89.8027 8 -90.2706 9 -89.7963 10 -90.2647
11 -90.4644 12 -89.9016 13 -89.9352 14 -89.9119 15 -89.9885
16 -90.0806 17 -90.0517 18 -89.9167 19 -90.2620 20 -89.9303
21 -90.2730 22 -89.9321 23 -89.9750 24 -89.9345 25 -89.9323
26 -90.1433 27 -90.0807 28 -89.7738 29 -90.2755 30 -89.7960
31 -90.2625 32 -89.9076 33 -89.9336 34 -89.9096 35 -89.9818
36 -90.0169 37 -90.1448 38 -89.9378 39 -90.2606 40 -89.9488
41 -90.2719 42 -90.4035 43 -76.5757 44 -76.8557 45 -77.0405
46 -77.0425 47 -76.7946 48 -76.6314 49 -77.0414 50 -77.0424
51 -76.5355 52 -76.8288 53 -77.0341 54 -77.0392 55 -76.8358
56 -76.6232 57 -77.0425 58 -77.0378 59 -40.0349 60 -40.3412
61 -40.3743 62 -40.0003 63 -40.4909 64 -40.3718 65 -40.3442
66 -40.2791 67 -39.9855 68 -40.3484 69 -40.3714 70 -39.9850
71 -40.3730 72 -40.3406 73 -37.4582 74 -68.4322 75 -80.6736
76 -80.3869 77 -80.3912 78 -80.8448 79 -77.6576 80 -77.7771
E-fermi : -0.9904 XC(G=0): -5.5484 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0724 2.00000
2 -24.9709 2.00000
3 -24.4452 2.00000
4 -24.3924 2.00000
5 -21.9136 2.00000
6 -21.7808 2.00000
7 -21.7375 2.00000
8 -21.6437 2.00000
9 -21.2500 2.00000
10 -21.2492 2.00000
11 -21.2458 2.00000
12 -21.2436 2.00000
13 -21.0706 2.00000
14 -21.0414 2.00000
15 -20.9794 2.00000
16 -20.8099 2.00000
17 -20.8021 2.00000
18 -20.7486 2.00000
19 -20.6560 2.00000
20 -20.5671 2.00000
21 -20.4833 2.00000
22 -20.4675 2.00000
23 -15.4481 2.00000
24 -12.4358 2.00000
25 -11.7534 2.00000
26 -11.4383 2.00000
27 -11.3600 2.00000
28 -11.0056 2.00000
29 -10.9924 2.00000
30 -10.8070 2.00000
31 -10.6741 2.00000
32 -10.4982 2.00000
33 -10.4757 2.00000
34 -10.3691 2.00000
35 -10.3671 2.00000
36 -10.2521 2.00000
37 -10.2271 2.00000
38 -10.1419 2.00000
39 -10.1270 2.00000
40 -10.1021 2.00000
41 -9.7685 2.00000
42 -9.7194 2.00000
43 -9.7104 2.00000
44 -9.6811 2.00000
45 -9.5593 2.00000
46 -9.3875 2.00000
47 -9.3432 2.00000
48 -9.2319 2.00000
49 -9.1419 2.00000
50 -8.9288 2.00000
51 -8.9056 2.00000
52 -8.7669 2.00000
53 -8.7308 2.00000
54 -8.5325 2.00000
55 -8.3753 2.00000
56 -8.1736 2.00000
57 -8.0541 2.00000
58 -7.9777 2.00000
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60 -7.8555 2.00000
61 -7.7487 2.00000
62 -7.7086 2.00000
63 -7.6299 2.00000
64 -7.5204 2.00000
65 -7.2028 2.00000
66 -7.1070 2.00000
67 -7.0568 2.00000
68 -6.9984 2.00000
69 -6.9476 2.00000
70 -6.9354 2.00000
71 -6.8933 2.00000
72 -6.8344 2.00000
73 -6.8292 2.00000
74 -6.7285 2.00000
75 -6.6465 2.00000
76 -6.5935 2.00000
77 -6.4678 2.00000
78 -6.3597 2.00000
79 -6.3072 2.00000
80 -6.0963 2.00000
81 -5.9654 2.00000
82 -5.9049 2.00000
83 -5.8072 2.00000
84 -5.7830 2.00000
85 -5.7427 2.00000
86 -5.7194 2.00000
87 -5.6573 2.00000
88 -5.6151 2.00000
89 -5.5672 2.00000
90 -5.4915 2.00000
91 -5.3793 2.00000
92 -5.3330 2.00000
93 -5.1958 2.00000
94 -5.1524 2.00000
95 -5.1053 2.00000
96 -5.0661 2.00000
97 -5.0647 2.00000
98 -5.0112 2.00000
99 -4.9324 2.00000
100 -4.8655 2.00000
101 -4.8316 2.00000
102 -4.7994 2.00000
103 -4.7679 2.00000
104 -4.7488 2.00000
105 -4.7057 2.00000
106 -4.6976 2.00000
107 -4.6739 2.00000
108 -4.6094 2.00000
109 -4.5847 2.00000
110 -4.5394 2.00000
111 -4.5309 2.00000
112 -4.4827 2.00000
113 -4.4640 2.00000
114 -4.4430 2.00000
115 -4.4083 2.00000
116 -4.2871 2.00000
117 -4.2377 2.00000
118 -4.1851 2.00000
119 -4.1814 2.00000
120 -4.1196 2.00000
121 -4.1065 2.00000
122 -4.0549 2.00000
123 -3.8229 2.00000
124 -3.8113 2.00000
125 -3.7841 2.00000
126 -3.7698 2.00000
127 -3.6680 2.00000
128 -3.6031 2.00000
129 -3.5782 2.00000
130 -3.5540 2.00000
131 -3.5299 2.00000
132 -3.5132 2.00000
133 -3.2720 2.00000
134 -3.2351 2.00000
135 -3.1451 2.00000
136 -2.7236 2.00000
137 -2.6963 2.00000
138 -2.6270 2.00000
139 -2.5314 2.00000
140 -2.4068 2.00000
141 -2.4036 2.00000
142 -2.3938 2.00000
143 -2.3685 2.00000
144 -2.3219 2.00000
145 -2.3151 2.00000
146 -2.3048 2.00000
147 -2.2548 2.00000
148 -2.2338 2.00000
149 -2.2077 2.00000
150 -2.1737 2.00000
151 -2.0409 2.00000
152 -2.0285 2.00000
153 -2.0106 2.00000
154 -1.9029 2.00000
155 -1.8773 2.00000
156 -1.8266 2.00000
157 -1.7183 2.00000
158 -1.5246 2.00104
159 -1.4902 2.00233
160 -1.2789 2.06026
161 -1.1198 1.87998
162 -1.0542 1.51042
163 -0.9676 0.80849
164 -0.7270 -0.06860
165 0.2319 -0.00000
166 0.5469 -0.00000
167 0.5555 -0.00000
168 0.6263 -0.00000
169 0.6291 -0.00000
170 0.6359 -0.00000
171 0.8077 -0.00000
172 0.8325 -0.00000
173 0.8746 -0.00000
174 0.9154 -0.00000
175 0.9812 -0.00000
176 1.1227 -0.00000
177 1.1416 -0.00000
178 1.2897 -0.00000
179 1.4756 -0.00000
180 1.5019 -0.00000
181 1.6161 -0.00000
182 1.6215 -0.00000
183 1.9865 -0.00000
184 1.9957 -0.00000
185 2.0631 -0.00000
186 2.1389 -0.00000
187 2.1681 -0.00000
188 2.1975 -0.00000
189 2.3192 -0.00000
190 2.3678 -0.00000
191 2.3847 -0.00000
192 2.4116 -0.00000
193 2.4409 -0.00000
194 2.4767 -0.00000
195 2.4896 -0.00000
196 2.7259 -0.00000
197 2.7302 -0.00000
198 2.7915 -0.00000
199 2.8981 -0.00000
200 3.0674 -0.00000
201 3.0940 -0.00000
202 3.1065 -0.00000
203 3.1087 -0.00000
204 3.1246 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0706 2.00000
2 -24.9714 2.00000
3 -24.4446 2.00000
4 -24.3920 2.00000
5 -21.9129 2.00000
6 -21.6235 2.00000
7 -21.6219 2.00000
8 -21.5905 2.00000
9 -21.5887 2.00000
10 -21.4778 2.00000
11 -21.4627 2.00000
12 -20.9774 2.00000
13 -20.9304 2.00000
14 -20.9287 2.00000
15 -20.8903 2.00000
16 -20.8878 2.00000
17 -20.8056 2.00000
18 -20.6724 2.00000
19 -20.6581 2.00000
20 -20.6396 2.00000
21 -20.5471 2.00000
22 -20.4667 2.00000
23 -15.4474 2.00000
24 -11.9085 2.00000
25 -11.9007 2.00000
26 -11.2797 2.00000
27 -11.2602 2.00000
28 -11.0488 2.00000
29 -11.0133 2.00000
30 -10.8992 2.00000
31 -10.8910 2.00000
32 -10.7930 2.00000
33 -10.6902 2.00000
34 -10.6034 2.00000
35 -10.5812 2.00000
36 -10.4063 2.00000
37 -10.3698 2.00000
38 -10.3610 2.00000
39 -10.3118 2.00000
40 -9.7737 2.00000
41 -9.7683 2.00000
42 -9.7374 2.00000
43 -9.6398 2.00000
44 -9.6272 2.00000
45 -9.4770 2.00000
46 -9.4645 2.00000
47 -9.4607 2.00000
48 -9.4036 2.00000
49 -9.3687 2.00000
50 -8.7443 2.00000
51 -8.7336 2.00000
52 -8.6891 2.00000
53 -8.5306 2.00000
54 -8.5219 2.00000
55 -8.4383 2.00000
56 -8.3274 2.00000
57 -8.1128 2.00000
58 -7.8964 2.00000
59 -7.8041 2.00000
60 -7.6191 2.00000
61 -7.6095 2.00000
62 -7.5379 2.00000
63 -7.5192 2.00000
64 -7.3855 2.00000
65 -7.2795 2.00000
66 -7.0138 2.00000
67 -6.9404 2.00000
68 -6.8810 2.00000
69 -6.7999 2.00000
70 -6.7464 2.00000
71 -6.7317 2.00000
72 -6.6543 2.00000
73 -6.5743 2.00000
74 -6.4326 2.00000
75 -6.1777 2.00000
76 -6.0930 2.00000
77 -6.0530 2.00000
78 -6.0341 2.00000
79 -5.9821 2.00000
80 -5.9296 2.00000
81 -5.8720 2.00000
82 -5.8576 2.00000
83 -5.7264 2.00000
84 -5.6571 2.00000
85 -5.6140 2.00000
86 -5.5684 2.00000
87 -5.5392 2.00000
88 -5.5078 2.00000
89 -5.4671 2.00000
90 -5.4426 2.00000
91 -5.4266 2.00000
92 -5.3871 2.00000
93 -5.3233 2.00000
94 -5.2639 2.00000
95 -5.2316 2.00000
96 -5.1701 2.00000
97 -5.0707 2.00000
98 -5.0576 2.00000
99 -5.0140 2.00000
100 -5.0026 2.00000
101 -4.9612 2.00000
102 -4.9432 2.00000
103 -4.9240 2.00000
104 -4.7866 2.00000
105 -4.7610 2.00000
106 -4.7404 2.00000
107 -4.7173 2.00000
108 -4.6920 2.00000
109 -4.6035 2.00000
110 -4.5798 2.00000
111 -4.5703 2.00000
112 -4.4994 2.00000
113 -4.4785 2.00000
114 -4.3989 2.00000
115 -4.3756 2.00000
116 -4.3146 2.00000
117 -4.3130 2.00000
118 -4.2595 2.00000
119 -4.2448 2.00000
120 -4.1315 2.00000
121 -4.1253 2.00000
122 -4.0436 2.00000
123 -4.0033 2.00000
124 -3.9705 2.00000
125 -3.9210 2.00000
126 -3.9012 2.00000
127 -3.8813 2.00000
128 -3.7543 2.00000
129 -3.7139 2.00000
130 -3.5249 2.00000
131 -3.5018 2.00000
132 -3.4319 2.00000
133 -3.4059 2.00000
134 -3.3407 2.00000
135 -3.3284 2.00000
136 -3.1724 2.00000
137 -3.1699 2.00000
138 -3.1494 2.00000
139 -3.1317 2.00000
140 -3.0943 2.00000
141 -2.9651 2.00000
142 -2.9428 2.00000
143 -2.7621 2.00000
144 -2.6913 2.00000
145 -2.4108 2.00000
146 -2.4071 2.00000
147 -2.3101 2.00000
148 -2.2922 2.00000
149 -2.2540 2.00000
150 -2.2245 2.00000
151 -2.2004 2.00000
152 -2.1429 2.00000
153 -2.1170 2.00000
154 -2.0805 2.00000
155 -1.9967 2.00000
156 -1.9839 2.00000
157 -1.9232 2.00000
158 -1.9064 2.00000
159 -1.8974 2.00000
160 -1.7761 2.00000
161 -1.7549 2.00000
162 -1.4880 2.00244
163 -1.1165 1.86629
164 -0.9764 0.88203
165 0.2996 -0.00000
166 0.3039 -0.00000
167 0.7642 -0.00000
168 0.7695 -0.00000
169 1.4586 -0.00000
170 1.4849 -0.00000
171 1.5408 -0.00000
172 1.5470 -0.00000
173 1.5597 -0.00000
174 1.5757 -0.00000
175 1.7118 -0.00000
176 1.7192 -0.00000
177 1.9044 -0.00000
178 1.9188 -0.00000
179 2.1206 -0.00000
180 2.1274 -0.00000
181 2.1807 -0.00000
182 2.1933 -0.00000
183 2.2832 -0.00000
184 2.2911 -0.00000
185 2.3029 -0.00000
186 2.3165 -0.00000
187 2.3345 -0.00000
188 2.3401 -0.00000
189 2.5239 -0.00000
190 2.5303 -0.00000
191 2.5552 -0.00000
192 2.5632 -0.00000
193 2.7321 -0.00000
194 2.7547 -0.00000
195 3.2476 -0.00000
196 3.2565 -0.00000
197 3.3442 -0.00000
198 3.3537 -0.00000
199 3.4139 -0.00000
200 3.4210 -0.00000
201 3.4483 -0.00000
202 3.4495 -0.00000
203 3.5470 -0.00000
204 3.5631 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0719 2.00000
2 -24.9703 2.00000
3 -24.4448 2.00000
4 -24.3921 2.00000
5 -21.9132 2.00000
6 -21.7640 2.00000
7 -21.7552 2.00000
8 -21.6433 2.00000
9 -21.2496 2.00000
10 -21.2487 2.00000
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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
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Hartree 33127.34912-27930.21847 32154.41087 60.61981 -39.37890 -54.38237
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -5.5341425 -19.6955809 -19.6956844 -1.3339778 0.7069551 -0.7974842
in kB -4.2156729 -15.0032504 -15.0033293 -1.0161672 0.5385281 -0.6074894
external PRESSURE = -11.4074175 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.615E+01 -.723E-04 0.223E-02 -.907E-04
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.643E+01 -.810E-04 0.171E-02 -.277E-03
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-.170E+01 -.204E+03 -.152E+02 0.736E+00 0.201E+03 -.196E+01 0.927E+00 0.336E+01 0.172E+02 0.673E-03 -.652E-02 0.190E-02
0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.644E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 -.800E-04 0.154E-02 -.552E-04
0.261E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.680E-04 0.204E-02 0.423E-03
0.398E+02 -.855E+02 0.313E+02 -.449E+02 0.864E+02 -.357E+02 0.506E+01 -.916E+00 0.446E+01 0.963E-04 -.782E-03 0.131E-03
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.527E+01 0.842E+00 -.466E+01 -.397E-04 0.393E-03 -.910E-05
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.882E+00 0.470E+01 -.384E-04 0.301E-03 -.120E-04
0.420E+02 -.863E+02 -.285E+02 -.471E+02 0.875E+02 0.329E+02 0.512E+01 -.116E+01 -.443E+01 0.287E-04 -.780E-03 -.112E-04
0.505E+02 -.114E+03 -.730E+01 -.569E+02 0.120E+03 0.557E+01 0.624E+01 -.525E+01 0.167E+01 0.140E-04 -.918E-03 0.154E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.530E+01 0.878E+00 -.469E+01 -.296E-04 0.293E-03 -.465E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.874E+00 0.464E+01 -.493E-04 0.381E-03 0.831E-04
-.333E+02 -.118E+03 0.252E+02 0.385E+02 0.125E+03 -.257E+02 -.527E+01 -.602E+01 0.394E+00 0.723E-04 -.102E-02 -.156E-03
0.377E+02 -.826E+02 0.297E+02 -.428E+02 0.836E+02 -.340E+02 0.515E+01 -.968E+00 0.438E+01 0.862E-05 -.804E-03 0.365E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.854E+00 -.467E+01 -.455E-04 0.387E-03 -.151E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.880E+00 0.470E+01 -.329E-04 0.300E-03 -.182E-04
0.346E+02 -.859E+02 -.327E+02 -.397E+02 0.870E+02 0.371E+02 0.504E+01 -.105E+01 -.441E+01 0.108E-03 -.782E-03 -.855E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.875E+00 -.470E+01 -.435E-04 0.288E-03 -.580E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.855E+00 0.465E+01 -.303E-04 0.379E-03 0.664E-04
0.420E+01 -.547E+02 0.402E+00 -.310E+01 0.490E+02 -.218E+01 -.117E+01 0.634E+01 0.184E+01 -.577E-03 -.809E-03 0.701E-03
0.189E+02 -.487E+03 -.271E+02 -.216E+02 0.499E+03 0.292E+02 0.271E+01 -.115E+02 -.252E+01 -.193E-02 -.692E-02 0.238E-02
-.211E+03 -.754E+03 -.733E+02 0.253E+03 0.768E+03 0.666E+02 -.422E+02 -.141E+02 0.675E+01 0.180E-02 -.613E-02 0.242E-02
-.307E+01 -.757E+03 0.344E+03 0.995E+01 0.775E+03 -.389E+03 -.687E+01 -.185E+02 0.448E+02 -.291E-02 -.754E-02 -.275E-02
0.477E+02 -.780E+03 -.330E+03 -.581E+02 0.797E+03 0.373E+03 0.104E+02 -.167E+02 -.434E+02 0.795E-03 -.540E-02 0.236E-02
0.190E+03 -.744E+03 0.404E+02 -.229E+03 0.755E+03 -.322E+02 0.391E+02 -.116E+02 -.830E+01 -.131E-02 -.600E-02 -.972E-03
0.874E+02 -.849E+03 -.123E+03 -.942E+02 0.893E+03 0.133E+03 0.646E+01 -.442E+02 -.102E+02 -.309E-02 0.189E-02 0.443E-02
-.157E+03 -.816E+03 0.211E+03 0.160E+03 0.821E+03 -.214E+03 -.258E+01 -.572E+01 0.294E+01 0.218E-02 -.198E-02 -.265E-02
-----------------------------------------------------------------------------------------------
-.737E+02 0.538E+02 0.215E+02 0.114E-12 0.568E-12 0.142E-12 0.737E+02 -.537E+02 -.215E+02 -.604E-02 -.752E-01 0.712E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50072 7.77676 0.68294 0.004453 0.002296 -0.004204
6.50474 9.75362 4.81964 -0.013684 0.021640 0.004981
0.75325 7.77521 2.09175 0.003551 -0.002040 0.009867
0.75536 9.70351 3.44514 -0.001196 0.017529 0.007733
6.55697 13.70620 4.73392 0.016555 -0.030470 -0.014947
0.79750 13.61369 3.33362 -0.079936 -0.040296 -0.066657
6.51192 11.61674 0.69847 -0.005915 0.006732 0.014285
6.47547 5.80696 4.79215 0.004083 -0.002477 0.008865
0.76399 11.61077 2.09401 -0.029674 0.001046 -0.035660
0.72706 5.78801 3.40186 0.002538 -0.004064 -0.004296
2.58072 16.67688 5.67052 -0.095040 -0.026673 -0.123567
6.50398 7.79195 6.11769 0.002632 -0.004989 -0.002511
6.50635 9.71331 10.17608 0.011054 0.042932 -0.002242
0.75708 7.80383 7.51857 0.005207 0.012853 0.011852
0.76213 9.78614 8.80325 -0.001802 -0.012959 -0.002577
6.50966 13.61861 10.27789 0.085155 -0.004894 0.055941
0.77747 13.72980 8.91677 -0.070104 -0.364435 0.227964
6.51396 11.75176 6.09787 0.000832 0.002804 -0.016076
6.47514 5.78637 10.21666 0.004955 -0.007895 0.002304
0.75988 11.78704 7.51667 0.000460 -0.010765 -0.019882
0.72862 5.80772 8.83109 0.002978 0.007906 -0.018580
2.66922 7.77658 0.68308 -0.003856 -0.009335 -0.008176
2.67177 9.76051 4.81880 0.009104 -0.006189 0.001719
4.58485 7.77516 2.09072 -0.002687 0.013556 0.016594
4.58946 9.70305 3.44545 -0.000531 0.032229 0.000820
2.71612 13.67311 4.70225 -0.030196 0.185079 0.112429
4.64032 13.63276 3.34148 0.080194 -0.030009 -0.020628
2.68296 11.60522 0.71690 0.016053 -0.021461 0.030421
2.64381 5.80220 4.79019 0.002191 0.010177 0.013165
4.60259 11.61914 2.10289 0.039991 0.006537 -0.029861
4.56003 5.79026 3.40216 -0.000620 -0.010068 -0.004983
2.67085 7.79161 6.11434 0.000805 0.005199 -0.012490
2.67729 9.71522 10.18096 -0.010776 -0.000857 -0.008394
4.58648 7.79818 7.51627 -0.003035 -0.000273 0.002173
4.59019 9.77310 8.80292 0.000746 0.001664 -0.014310
2.67310 13.59325 10.30948 -0.001222 -0.022096 0.046930
4.56939 13.67552 8.92382 0.068701 0.073061 -0.047705
2.67467 11.75998 6.09874 -0.005173 -0.138970 0.033828
2.64411 5.78548 10.21726 -0.002889 -0.005852 0.007226
4.59355 11.76414 7.50542 0.002366 -0.054396 0.000742
4.55961 5.80514 8.83011 -0.003027 0.000635 -0.014254
4.61456 16.71944 8.01516 0.269120 0.025093 0.113556
2.71906 15.02319 5.63997 -0.060130 0.176486 -0.123205
0.85385 14.93154 2.29429 -0.014840 0.017815 -0.020598
2.55921 4.50511 5.86532 0.005053 0.012675 -0.002691
0.64100 4.48000 2.34009 0.003967 0.003404 0.000829
2.77812 14.90663 0.50794 -0.010293 0.044650 0.051779
0.98175 15.16467 8.15452 0.016619 0.154947 -0.097450
2.55770 4.48096 0.44559 0.005346 0.000649 -0.000622
0.64344 4.52155 7.74298 0.005770 0.006543 0.005438
6.54292 15.03876 5.70274 0.021794 0.022925 0.041981
4.70761 14.93655 2.28942 -0.021403 0.010983 0.003563
6.38942 4.51110 5.86827 0.004912 0.000276 -0.002656
4.47485 4.48330 2.33947 0.004145 -0.004352 0.001124
6.60264 14.92974 0.48713 -0.005294 0.030898 -0.011958
4.56299 15.06709 8.05800 -0.038933 0.158945 -0.001416
6.39017 4.48199 0.44488 0.002359 -0.001584 0.000450
4.47423 4.51665 7.74528 0.006392 0.002104 0.002506
0.08906 15.03084 1.63944 0.013714 -0.007925 0.026459
7.15055 4.42417 6.51936 -0.000848 -0.002542 -0.002538
1.40009 4.38819 1.68908 -0.001097 -0.002862 0.002533
2.01087 15.03936 1.15111 0.005969 -0.000706 -0.007616
0.23000 15.75556 7.96938 -0.146905 0.205761 -0.057489
7.14891 4.39068 1.09657 -0.001374 -0.003374 -0.002593
1.40568 4.42975 7.09372 -0.002680 -0.001064 0.005090
7.20804 15.75867 5.63038 -0.053604 0.023476 -0.035922
3.93178 15.04242 1.64926 0.009155 0.012404 0.006936
3.31961 4.41655 6.51683 -0.001869 0.002456 -0.004697
5.23338 4.39178 1.68780 -0.000138 -0.004090 0.001694
5.83753 15.04957 1.13908 0.009213 -0.011880 -0.017301
3.31671 4.39014 1.09683 -0.000367 -0.003336 -0.001653
5.23587 4.42759 7.09491 -0.000421 -0.002067 0.003011
3.33908 18.89847 7.09843 -0.069146 0.681534 0.069300
3.57991 17.34187 6.84666 0.066691 0.072994 -0.418803
6.16791 17.08628 7.80855 -0.085802 -0.064788 0.018080
2.77295 17.19812 4.17825 -0.002047 -0.132069 0.074980
4.27075 17.22759 9.49843 0.002286 -0.098818 -0.303856
0.99122 16.93348 5.95571 0.396549 -0.042737 -0.069065
3.17399 19.83405 7.35445 -0.293997 0.025025 0.367571
4.57036 18.88864 5.51963 -0.041106 -0.940257 0.247411
-----------------------------------------------------------------------------------
total drift: -0.000463 0.010952 0.015518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2543379487 eV
energy without entropy= -444.1981316959 energy(sigma->0) = -444.23560253
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.925 0.057 1.706
2 0.723 0.925 0.061 1.710
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.921 0.167 1.794
6 0.711 0.925 0.153 1.788
7 0.727 0.934 0.058 1.719
8 0.706 0.915 0.148 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.623 0.935 0.466 2.024
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.716
14 0.726 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.712 0.920 0.152 1.783
17 0.706 0.927 0.171 1.805
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.914 0.054 1.695
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.725 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.705 0.921 0.171 1.797
27 0.711 0.921 0.153 1.785
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.935 0.058 1.719
31 0.706 0.916 0.149 1.772
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.930 0.155 1.796
37 0.704 0.920 0.172 1.797
38 0.726 0.920 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.943 0.475 2.042
43 1.239 2.962 0.005 4.206
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.246 2.948 0.010 4.204
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.237 2.966 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 0.996 2.104 0.006 3.107
75 1.473 3.751 0.005 5.229
76 1.475 3.747 0.006 5.228
77 1.475 3.745 0.006 5.225
78 1.472 3.750 0.005 5.226
79 1.473 3.737 0.007 5.216
80 1.495 3.570 0.000 5.065
--------------------------------------------------
tot 61.82 110.33 5.00 177.16
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 776.222
User time (sec): 774.366
System time (sec): 1.856
Elapsed time (sec): 776.331
Maximum memory used (kb): 1588256.
Average memory used (kb): N/A
Minor page faults: 182784
Major page faults: 0
Voluntary context switches: 8148