./iterations/neb0_image09_iter33_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 15:36:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.61 43 1.69 80 1.69 74 1.72 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.541 0.436- 43 1.61 27 2.37 6 2.38 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 20 2.38 40 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.590 0.663 0.744- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.336 0.593 0.522- 26 1.61 11 1.69
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.781- 63 1.01 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.744- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.02
63 0.108 0.626 0.704- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.533- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.752 0.650- 79 0.99
74 0.444 0.689 0.645- 42 1.68 11 1.72
75 0.788 0.680 0.721- 42 1.60
76 0.264 0.682 0.393- 11 1.61
77 0.543 0.680 0.882- 42 1.60
78 0.140 0.663 0.586- 11 1.78
79 0.436 0.791 0.661- 73 0.99
80 0.553 0.658 0.455- 11 1.69
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849542380 0.308012390 0.062474770
0.850194040 0.385340140 0.444318840
0.099506270 0.307679150 0.192487070
0.099589220 0.383638490 0.317663670
0.859993640 0.542913070 0.439803310
0.103407890 0.537793830 0.304848330
0.847286490 0.459109530 0.066631420
0.845915450 0.230042230 0.442235040
0.099341510 0.458701260 0.192306820
0.095663200 0.229242840 0.313621550
0.351152000 0.659166060 0.517680950
0.850168000 0.308277840 0.565101720
0.849408070 0.384736680 0.938980210
0.099824240 0.309639070 0.694744020
0.100559230 0.388265400 0.813194790
0.852484000 0.537554600 0.951018470
0.103784040 0.543153900 0.820665760
0.851215840 0.464468140 0.559960430
0.845953800 0.229327440 0.942558910
0.101282070 0.466573680 0.690218210
0.096155500 0.230534580 0.814896860
0.349619640 0.308020350 0.062585030
0.350175950 0.384896200 0.443364780
0.599646210 0.308250640 0.192458240
0.600745080 0.384148640 0.318116710
0.351564660 0.541455500 0.436024340
0.606962160 0.542050990 0.312043240
0.354111600 0.458964550 0.069038300
0.345502520 0.229681170 0.442099920
0.602534890 0.461245890 0.199592460
0.595781530 0.229797730 0.313863150
0.349097290 0.307917200 0.564791770
0.351269010 0.384920950 0.939759840
0.599479790 0.308769070 0.693559920
0.600225590 0.386902670 0.812114440
0.354112690 0.537145870 0.953541270
0.601021840 0.541553820 0.818860200
0.351661410 0.463871430 0.560363390
0.346190230 0.229324770 0.942690230
0.601589860 0.465012180 0.690780280
0.595997570 0.230034340 0.814593700
0.590449970 0.662891030 0.743633720
0.335841340 0.592791750 0.522473170
0.113166760 0.589477620 0.208440280
0.334853650 0.178100560 0.540289300
0.084557360 0.177497860 0.215909150
0.363823740 0.589497660 0.046706690
0.109239000 0.604317890 0.781451900
0.334855140 0.177822590 0.041059120
0.084974770 0.180008710 0.713813460
0.873986400 0.590986200 0.540011870
0.616684360 0.591484440 0.209951810
0.834600510 0.178579610 0.540736180
0.585037290 0.178139390 0.215886410
0.861514420 0.590129320 0.043708740
0.596285660 0.597015630 0.743527550
0.834868100 0.177819480 0.040896050
0.584742590 0.179240270 0.714260430
0.013011090 0.594384340 0.149018150
0.933739420 0.175342400 0.600974930
0.183566470 0.173946330 0.155799860
0.263513010 0.594152160 0.106894470
0.108338610 0.626243950 0.704120220
0.933871690 0.174141620 0.100991260
0.184551430 0.176114780 0.654120080
0.952219470 0.621958330 0.533457110
0.515156790 0.595609480 0.151201590
0.433853500 0.174732690 0.600553600
0.684003710 0.174493090 0.155758290
0.763088600 0.594501290 0.105595460
0.433854770 0.174310440 0.101203720
0.684091240 0.175683360 0.654258370
0.440898100 0.752120360 0.649540590
0.444372180 0.688613080 0.644743020
0.787864780 0.680435430 0.720662120
0.264395120 0.681943740 0.392791320
0.543359470 0.679787920 0.881700220
0.140142750 0.662822740 0.586497210
0.436115690 0.790944700 0.661002080
0.552837360 0.658217760 0.454959440
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)
0.84954238 0.30801239 0.06247477
0.85019404 0.38534014 0.44431884
0.09950627 0.30767915 0.19248707
0.09958922 0.38363849 0.31766367
0.85999364 0.54291307 0.43980331
0.10340789 0.53779383 0.30484833
0.84728649 0.45910953 0.06663142
0.84591545 0.23004223 0.44223504
0.09934151 0.45870126 0.19230682
0.09566320 0.22924284 0.31362155
0.35115200 0.65916606 0.51768095
0.85016800 0.30827784 0.56510172
0.84940807 0.38473668 0.93898021
0.09982424 0.30963907 0.69474402
0.10055923 0.38826540 0.81319479
0.85248400 0.53755460 0.95101847
0.10378404 0.54315390 0.82066576
0.85121584 0.46446814 0.55996043
0.84595380 0.22932744 0.94255891
0.10128207 0.46657368 0.69021821
0.09615550 0.23053458 0.81489686
0.34961964 0.30802035 0.06258503
0.35017595 0.38489620 0.44336478
0.59964621 0.30825064 0.19245824
0.60074508 0.38414864 0.31811671
0.35156466 0.54145550 0.43602434
0.60696216 0.54205099 0.31204324
0.35411160 0.45896455 0.06903830
0.34550252 0.22968117 0.44209992
0.60253489 0.46124589 0.19959246
0.59578153 0.22979773 0.31386315
0.34909729 0.30791720 0.56479177
0.35126901 0.38492095 0.93975984
0.59947979 0.30876907 0.69355992
0.60022559 0.38690267 0.81211444
0.35411269 0.53714587 0.95354127
0.60102184 0.54155382 0.81886020
0.35166141 0.46387143 0.56036339
0.34619023 0.22932477 0.94269023
0.60158986 0.46501218 0.69078028
0.59599757 0.23003434 0.81459370
0.59044997 0.66289103 0.74363372
0.33584134 0.59279175 0.52247317
0.11316676 0.58947762 0.20844028
0.33485365 0.17810056 0.54028930
0.08455736 0.17749786 0.21590915
0.36382374 0.58949766 0.04670669
0.10923900 0.60431789 0.78145190
0.33485514 0.17782259 0.04105912
0.08497477 0.18000871 0.71381346
0.87398640 0.59098620 0.54001187
0.61668436 0.59148444 0.20995181
0.83460051 0.17857961 0.54073618
0.58503729 0.17813939 0.21588641
0.86151442 0.59012932 0.04370874
0.59628566 0.59701563 0.74352755
0.83486810 0.17781948 0.04089605
0.58474259 0.17924027 0.71426043
0.01301109 0.59438434 0.14901815
0.93373942 0.17534240 0.60097493
0.18356647 0.17394633 0.15579986
0.26351301 0.59415216 0.10689447
0.10833861 0.62624395 0.70412022
0.93387169 0.17414162 0.10099126
0.18455143 0.17611478 0.65412008
0.95221947 0.62195833 0.53345711
0.51515679 0.59560948 0.15120159
0.43385350 0.17473269 0.60055360
0.68400371 0.17449309 0.15575829
0.76308860 0.59450129 0.10559546
0.43385477 0.17431044 0.10120372
0.68409124 0.17568336 0.65425837
0.44089810 0.75212036 0.64954059
0.44437218 0.68861308 0.64474302
0.78786478 0.68043543 0.72066212
0.26439512 0.68194374 0.39279132
0.54335947 0.67978792 0.88170022
0.14014275 0.66282274 0.58649721
0.43611569 0.79094470 0.66100208
0.55283736 0.65821776 0.45495944
position of ions in cartesian coordinates (Angst):
6.51012821 7.80078339 0.67705533
6.51512195 9.75920145 4.81519879
0.76252650 7.79234369 2.08603242
0.76316215 9.71610513 3.44260378
6.59021726 13.74992499 4.76626282
0.79242500 13.62027410 3.30372061
6.49284110 11.62749978 0.72210202
6.48233468 5.82609553 4.79261611
0.76126393 11.61715985 2.08407901
0.73307667 5.80585001 3.39879828
2.69091289 16.69417147 5.61024305
6.51492240 7.80750623 6.12415427
6.50909898 9.74391811 10.17597267
0.76496313 7.84198101 7.52912158
0.77059544 9.83328717 8.81280337
6.53267014 13.61421531 10.30643442
0.79530748 13.75602430 8.89376821
6.52295210 11.76321301 6.06843677
6.48262856 5.80799261 10.21475597
0.77613463 11.81653833 7.48007420
0.73684921 5.83856488 8.83124915
2.67917026 7.80098499 0.67825024
2.68343332 9.74795814 4.80485940
4.59514887 7.80681736 2.08571999
4.60356962 9.72902529 3.44751350
2.69407515 13.71301028 4.72530914
4.65121173 13.72809178 3.38169372
2.71359260 11.62382799 0.74818601
2.64762036 5.81695125 4.79115178
4.61728512 11.68160566 2.16303538
4.56553344 5.81990327 3.40141656
2.67516744 7.79837259 6.12079526
2.69180955 9.74858496 10.18442172
4.59387358 7.81994722 7.51628918
4.59958872 9.79877440 8.80109534
2.71360095 13.60386373 10.33377466
4.60569046 13.71550036 8.87420089
2.69481655 11.74810061 6.07280375
2.65289035 5.80792499 10.21617912
4.61004326 11.77699147 7.48616550
4.56718898 5.82589570 8.82796372
4.52467717 16.78851080 8.05895197
2.57358577 15.01316242 5.66217759
0.86720820 14.92922810 2.25892151
2.56601701 4.51061040 5.85525562
0.64797151 4.49534630 2.33986359
2.78801770 14.92973564 0.50617254
0.83710938 15.30507575 8.46879742
2.56602842 4.50357048 0.44496836
0.65117016 4.55893659 7.73578206
6.69744518 14.96743470 5.85224904
4.72571392 14.98005322 2.27530235
6.39562717 4.52274292 5.86009857
4.48319926 4.51159382 2.33961716
6.60187115 14.94573318 0.47368298
4.56939664 15.12013725 8.05780138
6.39767774 4.50349171 0.44320113
4.48094094 4.53947493 7.74062599
0.09970528 15.05349667 1.61494844
7.15533855 4.44075669 6.51292157
1.40668822 4.40539954 1.68844359
2.01932655 15.04761643 1.15844316
0.83020960 15.86037953 7.63073390
7.15635215 4.41034550 1.09446854
1.41423606 4.46031814 7.08886938
7.29695302 15.75184106 5.78121340
3.94769800 15.08452481 1.63861094
3.32466276 4.42531505 6.50835551
5.24158883 4.41924690 1.68799309
5.84762425 15.05645857 1.14436545
3.32467249 4.41462107 1.09677103
5.24225958 4.44939191 7.09036806
3.37864623 19.04835066 7.03924025
3.40526845 17.43995259 6.98724774
6.03748660 17.23284379 7.81000277
2.02608624 17.27104355 4.25678166
4.16381795 17.21644482 9.55521453
1.07392791 16.78678128 6.35602275
3.34199814 20.03162366 7.16345140
4.23644797 16.67015463 4.93051374
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4212 (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) : 0.2097877E+04 (-0.1161218E+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 = 24172.85469756
-Hartree energ DENC = -38345.89354159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32449766
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00057705
eigenvalues EBANDS = -539.49624026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.87734331 eV
energy without entropy = 2097.87676626 energy(sigma->0) = 2097.87715096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240463E+04 (-0.2150781E+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 = 24172.85469756
-Hartree energ DENC = -38345.89354159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32449766
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01494631
eigenvalues EBANDS = -2779.97394662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.58599378 eV
energy without entropy = -142.60094009 energy(sigma->0) = -142.59097589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3238979E+03 (-0.3205486E+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 = 24172.85469756
-Hartree energ DENC = -38345.89354159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32449766
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01453088
eigenvalues EBANDS = -3103.84240428
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.48392864 eV
energy without entropy = -466.46939776 energy(sigma->0) = -466.47908501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1275823E+02 (-0.1270978E+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 = 24172.85469756
-Hartree energ DENC = -38345.89354159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32449766
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01593768
eigenvalues EBANDS = -3116.59922868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.24215984 eV
energy without entropy = -479.22622216 energy(sigma->0) = -479.23684728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4602375E+00 (-0.4600020E+00)
number of electron 325.9999769 magnetization
augmentation part 12.2091715 magnetization
Broyden mixing:
rms(total) = 0.42807E+01 rms(broyden)= 0.42774E+01
rms(prec ) = 0.44636E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38345.89354159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32449766
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01597426
eigenvalues EBANDS = -3117.05942964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.70239737 eV
energy without entropy = -479.68642311 energy(sigma->0) = -479.69707262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3259564E+02 (-0.1429711E+02)
number of electron 325.9999807 magnetization
augmentation part 9.4497606 magnetization
Broyden mixing:
rms(total) = 0.27138E+01 rms(broyden)= 0.27119E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38751.41156815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.56840049
PAW double counting = 19925.17320252 -19256.20698294
entropy T*S EENTRO = 0.01139147
eigenvalues EBANDS = -2698.97777584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.10676068 eV
energy without entropy = -447.11815215 energy(sigma->0) = -447.11055784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1941963E+01 (-0.7479789E+01)
number of electron 325.9999815 magnetization
augmentation part 9.1131908 magnetization
Broyden mixing:
rms(total) = 0.13672E+01 rms(broyden)= 0.13654E+01
rms(prec ) = 0.14342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
1.2020 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38806.46752163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.58930886
PAW double counting = 26943.09162984 -26274.16355224
entropy T*S EENTRO = -0.01435776
eigenvalues EBANDS = -2649.82080296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.04872411 eV
energy without entropy = -449.03436635 energy(sigma->0) = -449.04393819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.2823651E+01 (-0.8121353E+00)
number of electron 325.9999812 magnetization
augmentation part 9.0870817 magnetization
Broyden mixing:
rms(total) = 0.85927E+00 rms(broyden)= 0.85751E+00
rms(prec ) = 0.91156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
1.4682 1.1557 0.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38815.03623753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.16901263
PAW double counting = 30911.03234710 -30241.70190276
entropy T*S EENTRO = -0.02324243
eigenvalues EBANDS = -2641.40162202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22507324 eV
energy without entropy = -446.20183081 energy(sigma->0) = -446.21732577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5588722E+00 (-0.1453943E+01)
number of electron 325.9999812 magnetization
augmentation part 9.4150159 magnetization
Broyden mixing:
rms(total) = 0.48270E+00 rms(broyden)= 0.47978E+00
rms(prec ) = 0.55985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1436
2.1843 0.9673 0.9673 0.4554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38834.08482370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.85128548
PAW double counting = 33269.40584048 -32599.94754713
entropy T*S EENTRO = -0.00685898
eigenvalues EBANDS = -2624.73841342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.78394549 eV
energy without entropy = -446.77708651 energy(sigma->0) = -446.78165916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.8018612E+00 (-0.6065141E-01)
number of electron 325.9999810 magnetization
augmentation part 9.2000301 magnetization
Broyden mixing:
rms(total) = 0.33880E+00 rms(broyden)= 0.33641E+00
rms(prec ) = 0.37365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.2535 1.0818 1.0818 0.8374 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.48116378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60134634
PAW double counting = 35040.18247531 -34370.97870872
entropy T*S EENTRO = -0.04920187
eigenvalues EBANDS = -2599.99340332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98208428 eV
energy without entropy = -445.93288241 energy(sigma->0) = -445.96568365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1170559E+00 (-0.2505651E+00)
number of electron 325.9999814 magnetization
augmentation part 9.3301517 magnetization
Broyden mixing:
rms(total) = 0.41375E+00 rms(broyden)= 0.41122E+00
rms(prec ) = 0.48263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.3016 1.5122 0.9529 0.9529 0.5573 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38865.75928913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02589620
PAW double counting = 35092.36024702 -34423.09699250
entropy T*S EENTRO = 0.01420626
eigenvalues EBANDS = -2595.37977979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09914017 eV
energy without entropy = -446.11334643 energy(sigma->0) = -446.10387559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1065534E+00 (-0.2190963E+00)
number of electron 325.9999812 magnetization
augmentation part 9.1308877 magnetization
Broyden mixing:
rms(total) = 0.32359E+00 rms(broyden)= 0.32025E+00
rms(prec ) = 0.36520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.3705 2.3705 0.9749 0.9749 0.9506 0.5159 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38864.40247183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23528306
PAW double counting = 35093.29487182 -34423.99085381
entropy T*S EENTRO = -0.04658019
eigenvalues EBANDS = -2596.81940759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99258677 eV
energy without entropy = -445.94600658 energy(sigma->0) = -445.97706004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.3662532E-01 (-0.1752353E+00)
number of electron 325.9999813 magnetization
augmentation part 9.3312776 magnetization
Broyden mixing:
rms(total) = 0.36312E+00 rms(broyden)= 0.36079E+00
rms(prec ) = 0.41975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.4120 2.4120 0.9672 0.9672 0.9179 0.6861 0.4770 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38861.85890623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96140584
PAW double counting = 34762.79467304 -34093.32715609
entropy T*S EENTRO = -0.01500237
eigenvalues EBANDS = -2599.32079804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02921210 eV
energy without entropy = -446.01420972 energy(sigma->0) = -446.02421130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.9535032E-01 (-0.3738838E-01)
number of electron 325.9999812 magnetization
augmentation part 9.2382745 magnetization
Broyden mixing:
rms(total) = 0.32960E-01 rms(broyden)= 0.26094E-01
rms(prec ) = 0.30951E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.4722 2.4722 1.1202 0.9617 0.9617 0.7178 0.7178 0.4773 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38861.13281780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07245617
PAW double counting = 34774.06496523 -34104.60069214
entropy T*S EENTRO = -0.07627294
eigenvalues EBANDS = -2599.99807208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93386178 eV
energy without entropy = -445.85758883 energy(sigma->0) = -445.90843746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9997943E-02 (-0.2030150E-02)
number of electron 325.9999812 magnetization
augmentation part 9.2268228 magnetization
Broyden mixing:
rms(total) = 0.49588E-01 rms(broyden)= 0.49090E-01
rms(prec ) = 0.56097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
2.5852 2.5852 1.2271 0.9003 0.9003 0.7939 0.7939 0.6684 0.4826 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38861.42781906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11744919
PAW double counting = 34772.51768599 -34103.04935909
entropy T*S EENTRO = -0.07894678
eigenvalues EBANDS = -2599.75944174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94385972 eV
energy without entropy = -445.86491294 energy(sigma->0) = -445.91754413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4514733E-03 (-0.4606427E-03)
number of electron 325.9999812 magnetization
augmentation part 9.2388607 magnetization
Broyden mixing:
rms(total) = 0.11170E-01 rms(broyden)= 0.10882E-01
rms(prec ) = 0.14922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
2.9107 2.3261 1.6842 0.9860 0.9860 0.8819 0.6969 0.6969 0.5985 0.4727
0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38861.48982826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14095055
PAW double counting = 34734.53204423 -34065.05313412
entropy T*S EENTRO = -0.07848131
eigenvalues EBANDS = -2599.73243406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94431119 eV
energy without entropy = -445.86582988 energy(sigma->0) = -445.91815076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2153481E-02 (-0.1686021E-03)
number of electron 325.9999812 magnetization
augmentation part 9.2307725 magnetization
Broyden mixing:
rms(total) = 0.16698E-01 rms(broyden)= 0.16647E-01
rms(prec ) = 0.19947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
3.0566 2.2344 2.2344 0.8498 0.8498 0.9401 0.9401 0.7587 0.7587 0.5784
0.4810 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38861.62939453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18102095
PAW double counting = 34728.55824170 -34059.08530540
entropy T*S EENTRO = -0.07905305
eigenvalues EBANDS = -2599.62854610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94646467 eV
energy without entropy = -445.86741162 energy(sigma->0) = -445.92011366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3050279E-02 (-0.5050657E-03)
number of electron 325.9999812 magnetization
augmentation part 9.2441140 magnetization
Broyden mixing:
rms(total) = 0.37785E-01 rms(broyden)= 0.37598E-01
rms(prec ) = 0.44096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
3.4101 2.2599 2.2599 1.2715 0.9443 0.9443 0.9258 0.9258 0.7270 0.7270
0.6263 0.4821 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38861.51249949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17852815
PAW double counting = 34717.10288223 -34047.63471815
entropy T*S EENTRO = -0.07822294
eigenvalues EBANDS = -2599.74205653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94951495 eV
energy without entropy = -445.87129202 energy(sigma->0) = -445.92344064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.2381340E-02 (-0.8090438E-03)
number of electron 325.9999812 magnetization
augmentation part 9.2243527 magnetization
Broyden mixing:
rms(total) = 0.40135E-01 rms(broyden)= 0.39798E-01
rms(prec ) = 0.45898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
3.1168 2.5569 2.5569 1.6752 0.9152 0.9152 0.9798 0.9798 0.7718 0.7718
0.2944 0.4884 0.5969 0.5969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.86847343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17347528
PAW double counting = 34710.66785777 -34041.19817541
entropy T*S EENTRO = -0.07828812
eigenvalues EBANDS = -2600.38486414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95189629 eV
energy without entropy = -445.87360817 energy(sigma->0) = -445.92580025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7332704E-03 (-0.9940591E-04)
number of electron 325.9999812 magnetization
augmentation part 9.2349908 magnetization
Broyden mixing:
rms(total) = 0.68419E-02 rms(broyden)= 0.66452E-02
rms(prec ) = 0.75888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
3.6362 2.7948 2.3293 2.0016 0.9732 0.9732 1.0057 1.0057 0.7803 0.7803
0.6994 0.6994 0.2944 0.5633 0.4865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.68175189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16232923
PAW double counting = 34714.35253969 -34044.88068817
entropy T*S EENTRO = -0.07841405
eigenvalues EBANDS = -2600.56321612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95262956 eV
energy without entropy = -445.87421551 energy(sigma->0) = -445.92649155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1185801E-02 (-0.5550501E-04)
number of electron 325.9999812 magnetization
augmentation part 9.2371348 magnetization
Broyden mixing:
rms(total) = 0.41435E-02 rms(broyden)= 0.40583E-02
rms(prec ) = 0.46064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
4.7329 2.7397 2.3785 1.6551 1.1403 1.1403 1.0215 1.0215 0.8004 0.8004
0.2944 0.7672 0.7154 0.7154 0.4872 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.64078361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16822887
PAW double counting = 34713.42797941 -34043.95572128
entropy T*S EENTRO = -0.07859414
eigenvalues EBANDS = -2600.61149638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95381537 eV
energy without entropy = -445.87522123 energy(sigma->0) = -445.92761732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5756855E-03 (-0.2301080E-04)
number of electron 325.9999812 magnetization
augmentation part 9.2374620 magnetization
Broyden mixing:
rms(total) = 0.10838E-01 rms(broyden)= 0.10813E-01
rms(prec ) = 0.12380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
4.9768 2.9343 2.4089 1.6698 1.1758 1.1758 0.8870 0.8870 0.9069 0.9069
0.2944 0.8045 0.8045 0.7118 0.7118 0.4873 0.5590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.67272795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17343547
PAW double counting = 34715.73992120 -34046.26991351
entropy T*S EENTRO = -0.07869771
eigenvalues EBANDS = -2600.58298032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95439105 eV
energy without entropy = -445.87569334 energy(sigma->0) = -445.92815848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1763962E-03 (-0.6611768E-05)
number of electron 325.9999812 magnetization
augmentation part 9.2363025 magnetization
Broyden mixing:
rms(total) = 0.43730E-02 rms(broyden)= 0.43586E-02
rms(prec ) = 0.49337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
5.6854 2.8372 2.3264 1.7750 1.7750 1.0378 1.0378 0.9482 0.9482 0.8254
0.8254 0.8291 0.8291 0.2944 0.6848 0.6848 0.4875 0.5510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.56853205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16976392
PAW double counting = 34717.26894183 -34047.79814972
entropy T*S EENTRO = -0.07876276
eigenvalues EBANDS = -2600.68440044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95456745 eV
energy without entropy = -445.87580469 energy(sigma->0) = -445.92831319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1797511E-03 (-0.6275123E-05)
number of electron 325.9999812 magnetization
augmentation part 9.2357696 magnetization
Broyden mixing:
rms(total) = 0.93629E-03 rms(broyden)= 0.88155E-03
rms(prec ) = 0.10423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
6.0441 3.0158 2.2672 2.2672 1.5342 1.0145 1.0145 0.9474 0.9474 0.8231
0.8231 0.2944 0.9682 0.9682 0.7505 0.7505 0.7065 0.4874 0.5567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.50874403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16794721
PAW double counting = 34716.50411880 -34047.03329866
entropy T*S EENTRO = -0.07877426
eigenvalues EBANDS = -2600.74256803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95474720 eV
energy without entropy = -445.87597293 energy(sigma->0) = -445.92848911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1519457E-03 (-0.1154428E-05)
number of electron 325.9999812 magnetization
augmentation part 9.2354276 magnetization
Broyden mixing:
rms(total) = 0.81325E-03 rms(broyden)= 0.79853E-03
rms(prec ) = 0.94007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
7.0004 3.0644 2.5350 2.5350 1.3639 1.3639 1.0422 1.0422 0.9736 0.9736
0.8318 0.8318 0.2944 0.8100 0.8100 0.7678 0.7678 0.4875 0.5544 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.49892489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16852628
PAW double counting = 34717.76477025 -34048.29435505
entropy T*S EENTRO = -0.07874768
eigenvalues EBANDS = -2600.75273983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95489914 eV
energy without entropy = -445.87615147 energy(sigma->0) = -445.92864992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.9306476E-04 (-0.7679581E-06)
number of electron 325.9999812 magnetization
augmentation part 9.2350386 magnetization
Broyden mixing:
rms(total) = 0.17163E-02 rms(broyden)= 0.17128E-02
rms(prec ) = 0.20001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
7.1990 3.3062 2.4745 2.4745 1.5327 1.1991 1.1991 1.0052 1.0052 0.9764
0.9764 0.2944 0.8418 0.8418 0.8640 0.7847 0.7847 0.6992 0.6992 0.4875
0.5543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.48957010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16928037
PAW double counting = 34718.16386293 -34048.69352395
entropy T*S EENTRO = -0.07873595
eigenvalues EBANDS = -2600.76287726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95499221 eV
energy without entropy = -445.87625626 energy(sigma->0) = -445.92874689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2907324E-04 (-0.4800803E-06)
number of electron 325.9999812 magnetization
augmentation part 9.2357951 magnetization
Broyden mixing:
rms(total) = 0.10997E-02 rms(broyden)= 0.10824E-02
rms(prec ) = 0.12508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
7.3892 3.0387 3.0387 2.4849 1.8105 1.8105 1.0467 1.0467 1.0802 1.0802
0.9801 0.9801 0.8326 0.8326 0.2944 0.7902 0.7902 0.8216 0.7028 0.7028
0.4874 0.5550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.49290113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16912884
PAW double counting = 34718.22606806 -34048.75586946
entropy T*S EENTRO = -0.07872945
eigenvalues EBANDS = -2600.75928991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95502128 eV
energy without entropy = -445.87629183 energy(sigma->0) = -445.92877813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3431292E-04 (-0.2436194E-06)
number of electron 325.9999812 magnetization
augmentation part 9.2356067 magnetization
Broyden mixing:
rms(total) = 0.42366E-03 rms(broyden)= 0.42330E-03
rms(prec ) = 0.48491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
7.5997 3.8701 2.6831 2.2878 2.2878 1.6882 1.0120 1.0120 1.1059 1.1059
0.9758 0.9758 0.2944 0.8426 0.8426 0.7976 0.7976 0.8476 0.8476 0.7254
0.7254 0.4874 0.5550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.48313644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16923508
PAW double counting = 34717.88280325 -34048.41275871
entropy T*S EENTRO = -0.07873549
eigenvalues EBANDS = -2600.76903506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95505559 eV
energy without entropy = -445.87632011 energy(sigma->0) = -445.92881043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1257038E-04 (-0.1079282E-06)
number of electron 325.9999812 magnetization
augmentation part 9.2353761 magnetization
Broyden mixing:
rms(total) = 0.42620E-03 rms(broyden)= 0.42185E-03
rms(prec ) = 0.47845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
7.6492 4.0601 2.8373 2.4117 2.4117 1.2352 1.2352 1.0186 1.0186 1.3096
1.0112 1.0112 0.2944 0.8359 0.8359 1.0305 0.8136 0.8136 0.8658 0.4874
0.7260 0.7260 0.7257 0.5550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.47903601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16934557
PAW double counting = 34718.12359288 -34048.65362524
entropy T*S EENTRO = -0.07873825
eigenvalues EBANDS = -2600.77317888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95506817 eV
energy without entropy = -445.87632991 energy(sigma->0) = -445.92882208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5170346E-05 (-0.7207561E-07)
number of electron 325.9999812 magnetization
augmentation part 9.2353761 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.85469756
-Hartree energ DENC = -38860.47922073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16949888
PAW double counting = 34718.09549744 -34048.62545774
entropy T*S EENTRO = -0.07874205
eigenvalues EBANDS = -2600.77322091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95507334 eV
energy without entropy = -445.87633129 energy(sigma->0) = -445.92882599
--------------------------------------------------------------------------------------------------------
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 -89.9318 2 -89.9391 3 -89.9269 4 -89.9201 5 -90.0722
6 -90.0884 7 -89.8120 8 -90.2794 9 -89.8073 10 -90.2717
11 -89.7366 12 -89.9018 13 -89.9390 14 -89.9308 15 -90.0243
16 -90.2344 17 -90.1971 18 -89.9163 19 -90.2625 20 -89.9782
21 -90.2782 22 -89.9329 23 -89.9492 24 -89.9321 25 -89.9091
26 -90.0039 27 -90.1525 28 -89.8136 29 -90.2814 30 -89.8365
31 -90.2749 32 -89.9040 33 -89.9490 34 -89.9128 35 -89.9841
36 -90.2140 37 -90.3151 38 -89.9200 39 -90.2640 40 -89.9737
41 -90.2749 42 -90.0357 43 -76.1342 44 -76.8576 45 -77.0506
46 -77.0507 47 -76.8108 48 -76.2905 49 -77.0523 50 -77.0593
51 -76.3771 52 -76.8325 53 -77.0438 54 -77.0508 55 -76.8487
56 -76.5414 57 -77.0526 58 -77.0475 59 -40.0555 60 -40.3590
61 -40.3873 62 -39.9284 63 -39.3671 64 -40.3837 65 -40.3625
66 -39.8922 67 -39.9995 68 -40.3696 69 -40.3839 70 -39.9527
71 -40.3859 72 -40.3547 73 -37.2953 74 -67.9061 75 -80.2369
76 -79.4998 77 -80.2340 78 -79.6258 79 -77.7007 80 -79.2271
E-fermi : -0.9559 XC(G=0): -5.5295 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6683 2.00000
2 -24.1617 2.00000
3 -24.0721 2.00000
4 -23.3467 2.00000
5 -23.0182 2.00000
6 -21.8939 2.00000
7 -21.7900 2.00000
8 -21.7465 2.00000
9 -21.6785 2.00000
10 -21.2611 2.00000
11 -21.2594 2.00000
12 -21.2577 2.00000
13 -21.2534 2.00000
14 -21.0974 2.00000
15 -21.0560 2.00000
16 -20.8219 2.00000
17 -20.7619 2.00000
18 -20.6209 2.00000
19 -20.5406 2.00000
20 -20.4924 2.00000
21 -20.3899 2.00000
22 -20.1843 2.00000
23 -14.9076 2.00000
24 -12.4420 2.00000
25 -11.7475 2.00000
26 -11.4379 2.00000
27 -11.3697 2.00000
28 -11.0045 2.00000
29 -10.9503 2.00000
30 -10.8166 2.00000
31 -10.6379 2.00000
32 -10.4874 2.00000
33 -10.4796 2.00000
34 -10.3684 2.00000
35 -10.3575 2.00000
36 -10.2358 2.00000
37 -10.1802 2.00000
38 -10.1347 2.00000
39 -10.1163 2.00000
40 -10.0757 2.00000
41 -9.7424 2.00000
42 -9.7252 2.00000
43 -9.6906 2.00000
44 -9.6392 2.00000
45 -9.5604 2.00000
46 -9.3677 2.00000
47 -9.2924 2.00000
48 -9.2399 2.00000
49 -9.1235 2.00000
50 -8.9079 2.00000
51 -8.8952 2.00000
52 -8.7467 2.00000
53 -8.7020 2.00000
54 -8.5430 2.00000
55 -8.3514 2.00000
56 -8.1563 2.00000
57 -7.9287 2.00000
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60 -7.7756 2.00000
61 -7.7198 2.00000
62 -7.6418 2.00000
63 -7.4996 2.00000
64 -7.2939 2.00000
65 -7.1900 2.00000
66 -7.0820 2.00000
67 -7.0350 2.00000
68 -6.9909 2.00000
69 -6.9253 2.00000
70 -6.9203 2.00000
71 -6.8292 2.00000
72 -6.6947 2.00000
73 -6.5891 2.00000
74 -6.5383 2.00000
75 -6.3677 2.00000
76 -6.3325 2.00000
77 -6.2920 2.00000
78 -6.2737 2.00000
79 -6.1295 2.00000
80 -5.9178 2.00000
81 -5.9014 2.00000
82 -5.8843 2.00000
83 -5.7943 2.00000
84 -5.7745 2.00000
85 -5.6550 2.00000
86 -5.5977 2.00000
87 -5.5649 2.00000
88 -5.5170 2.00000
89 -5.4832 2.00000
90 -5.1939 2.00000
91 -5.1379 2.00000
92 -5.1014 2.00000
93 -5.0831 2.00000
94 -5.0718 2.00000
95 -5.0644 2.00000
96 -4.9876 2.00000
97 -4.9468 2.00000
98 -4.8596 2.00000
99 -4.8333 2.00000
100 -4.8051 2.00000
101 -4.7827 2.00000
102 -4.7401 2.00000
103 -4.7224 2.00000
104 -4.6802 2.00000
105 -4.6760 2.00000
106 -4.6197 2.00000
107 -4.5896 2.00000
108 -4.5298 2.00000
109 -4.5018 2.00000
110 -4.4873 2.00000
111 -4.4507 2.00000
112 -4.3068 2.00000
113 -4.2855 2.00000
114 -4.2238 2.00000
115 -4.2016 2.00000
116 -4.1877 2.00000
117 -4.1443 2.00000
118 -4.1279 2.00000
119 -4.0769 2.00000
120 -4.0071 2.00000
121 -3.9633 2.00000
122 -3.8955 2.00000
123 -3.8349 2.00000
124 -3.7993 2.00000
125 -3.7369 2.00000
126 -3.6929 2.00000
127 -3.6274 2.00000
128 -3.6160 2.00000
129 -3.5701 2.00000
130 -3.5624 2.00000
131 -3.5400 2.00000
132 -3.4741 2.00000
133 -3.4201 2.00000
134 -3.3102 2.00000
135 -3.2474 2.00000
136 -3.2339 2.00000
137 -3.0035 2.00000
138 -2.6880 2.00000
139 -2.6790 2.00000
140 -2.6148 2.00000
141 -2.5085 2.00000
142 -2.4305 2.00000
143 -2.4151 2.00000
144 -2.3787 2.00000
145 -2.3716 2.00000
146 -2.3240 2.00000
147 -2.3051 2.00000
148 -2.2891 2.00000
149 -2.2663 2.00000
150 -2.1552 2.00000
151 -2.0898 2.00000
152 -2.0449 2.00000
153 -2.0306 2.00000
154 -1.9446 2.00000
155 -1.9188 2.00000
156 -1.8994 2.00000
157 -1.8465 2.00000
158 -1.7419 2.00000
159 -1.6554 2.00001
160 -1.5218 2.00047
161 -1.0917 1.90469
162 -0.9969 1.33868
163 -0.9791 1.19522
164 -0.6572 -0.05587
165 0.2278 -0.00000
166 0.5547 -0.00000
167 0.5620 -0.00000
168 0.6185 -0.00000
169 0.6216 -0.00000
170 0.6294 -0.00000
171 0.8088 -0.00000
172 0.8424 -0.00000
173 0.8886 -0.00000
174 0.9048 -0.00000
175 0.9942 -0.00000
176 1.0958 -0.00000
177 1.1457 -0.00000
178 1.2840 -0.00000
179 1.5315 -0.00000
180 1.5402 -0.00000
181 1.6344 -0.00000
182 1.6502 -0.00000
183 1.9804 -0.00000
184 1.9938 -0.00000
185 2.0511 -0.00000
186 2.1346 -0.00000
187 2.1910 -0.00000
188 2.2325 -0.00000
189 2.3173 -0.00000
190 2.3506 -0.00000
191 2.3830 -0.00000
192 2.4011 -0.00000
193 2.4573 -0.00000
194 2.4891 -0.00000
195 2.5488 -0.00000
196 2.7055 -0.00000
197 2.7232 -0.00000
198 2.7733 -0.00000
199 2.9191 -0.00000
200 2.9946 -0.00000
201 3.0927 -0.00000
202 3.1009 -0.00000
203 3.1078 -0.00000
204 3.1423 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6673 2.00000
2 -24.1608 2.00000
3 -24.0720 2.00000
4 -23.3476 2.00000
5 -23.0164 2.00000
6 -21.8930 2.00000
7 -21.6342 2.00000
8 -21.6307 2.00000
9 -21.6005 2.00000
10 -21.5976 2.00000
11 -21.5130 2.00000
12 -21.4896 2.00000
13 -20.9425 2.00000
14 -20.9394 2.00000
15 -20.9037 2.00000
16 -20.8998 2.00000
17 -20.6784 2.00000
18 -20.6588 2.00000
19 -20.6183 2.00000
20 -20.5188 2.00000
21 -20.3954 2.00000
22 -20.1846 2.00000
23 -14.9065 2.00000
24 -11.9143 2.00000
25 -11.9057 2.00000
26 -11.2699 2.00000
27 -11.2555 2.00000
28 -11.0280 2.00000
29 -11.0190 2.00000
30 -10.9070 2.00000
31 -10.8994 2.00000
32 -10.7239 2.00000
33 -10.7036 2.00000
34 -10.5905 2.00000
35 -10.5594 2.00000
36 -10.3781 2.00000
37 -10.3695 2.00000
38 -10.3465 2.00000
39 -10.3304 2.00000
40 -9.7847 2.00000
41 -9.7573 2.00000
42 -9.6465 2.00000
43 -9.6356 2.00000
44 -9.6001 2.00000
45 -9.4769 2.00000
46 -9.4709 2.00000
47 -9.4341 2.00000
48 -9.3544 2.00000
49 -9.3042 2.00000
50 -8.7506 2.00000
51 -8.7172 2.00000
52 -8.5837 2.00000
53 -8.5460 2.00000
54 -8.5257 2.00000
55 -8.4401 2.00000
56 -8.2728 2.00000
57 -8.1002 2.00000
58 -7.7246 2.00000
59 -7.6512 2.00000
60 -7.6192 2.00000
61 -7.6030 2.00000
62 -7.5176 2.00000
63 -7.4111 2.00000
64 -7.2807 2.00000
65 -7.0303 2.00000
66 -6.9495 2.00000
67 -6.8469 2.00000
68 -6.7612 2.00000
69 -6.7251 2.00000
70 -6.5944 2.00000
71 -6.5082 2.00000
72 -6.4222 2.00000
73 -6.3283 2.00000
74 -6.2022 2.00000
75 -6.1151 2.00000
76 -6.0533 2.00000
77 -6.0260 2.00000
78 -5.9984 2.00000
79 -5.8633 2.00000
80 -5.8489 2.00000
81 -5.8451 2.00000
82 -5.7031 2.00000
83 -5.6435 2.00000
84 -5.5402 2.00000
85 -5.5365 2.00000
86 -5.4564 2.00000
87 -5.4514 2.00000
88 -5.4278 2.00000
89 -5.3663 2.00000
90 -5.3338 2.00000
91 -5.2996 2.00000
92 -5.2513 2.00000
93 -5.2004 2.00000
94 -5.1453 2.00000
95 -5.1141 2.00000
96 -5.0609 2.00000
97 -5.0400 2.00000
98 -5.0178 2.00000
99 -4.9798 2.00000
100 -4.9622 2.00000
101 -4.8996 2.00000
102 -4.8167 2.00000
103 -4.7821 2.00000
104 -4.7386 2.00000
105 -4.6432 2.00000
106 -4.6124 2.00000
107 -4.5968 2.00000
108 -4.5713 2.00000
109 -4.5418 2.00000
110 -4.4702 2.00000
111 -4.4477 2.00000
112 -4.4013 2.00000
113 -4.3718 2.00000
114 -4.3228 2.00000
115 -4.2749 2.00000
116 -4.2256 2.00000
117 -4.2061 2.00000
118 -4.1512 2.00000
119 -4.1238 2.00000
120 -4.0517 2.00000
121 -4.0252 2.00000
122 -3.9881 2.00000
123 -3.9623 2.00000
124 -3.9330 2.00000
125 -3.8794 2.00000
126 -3.8370 2.00000
127 -3.8008 2.00000
128 -3.7644 2.00000
129 -3.6921 2.00000
130 -3.6170 2.00000
131 -3.4706 2.00000
132 -3.4166 2.00000
133 -3.3890 2.00000
134 -3.3759 2.00000
135 -3.3201 2.00000
136 -3.3050 2.00000
137 -3.2552 2.00000
138 -3.1796 2.00000
139 -3.1388 2.00000
140 -3.1117 2.00000
141 -3.0667 2.00000
142 -3.0028 2.00000
143 -2.9630 2.00000
144 -2.9379 2.00000
145 -2.6405 2.00000
146 -2.5604 2.00000
147 -2.4162 2.00000
148 -2.4109 2.00000
149 -2.3015 2.00000
150 -2.2836 2.00000
151 -2.2153 2.00000
152 -2.2142 2.00000
153 -2.1228 2.00000
154 -2.1123 2.00000
155 -1.9947 2.00000
156 -1.9464 2.00000
157 -1.9392 2.00000
158 -1.9154 2.00000
159 -1.8836 2.00000
160 -1.8628 2.00000
161 -1.8012 2.00000
162 -1.7387 2.00000
163 -1.6610 2.00001
164 -0.9835 1.23105
165 0.3088 -0.00000
166 0.3252 -0.00000
167 0.7640 -0.00000
168 0.7741 -0.00000
169 1.4343 -0.00000
170 1.4894 -0.00000
171 1.5452 -0.00000
172 1.5579 -0.00000
173 1.5727 -0.00000
174 1.5876 -0.00000
175 1.7014 -0.00000
176 1.7139 -0.00000
177 1.8815 -0.00000
178 1.9092 -0.00000
179 2.1215 -0.00000
180 2.1528 -0.00000
181 2.1595 -0.00000
182 2.1828 -0.00000
183 2.2773 -0.00000
184 2.2896 -0.00000
185 2.2981 -0.00000
186 2.3255 -0.00000
187 2.3382 -0.00000
188 2.3620 -0.00000
189 2.5007 -0.00000
190 2.5304 -0.00000
191 2.5563 -0.00000
192 2.5924 -0.00000
193 2.7188 -0.00000
194 2.7685 -0.00000
195 3.2225 -0.00000
196 3.2379 -0.00000
197 3.3258 -0.00000
198 3.3634 -0.00000
199 3.4017 -0.00000
200 3.4161 -0.00000
201 3.4620 -0.00000
202 3.4690 -0.00000
203 3.5505 -0.00000
204 3.6095 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6678 2.00000
2 -24.1613 2.00000
3 -24.0717 2.00000
4 -23.3463 2.00000
5 -23.0176 2.00000
6 -21.8934 2.00000
7 -21.7735 2.00000
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10 -21.2604 2.00000
11 -21.2593 2.00000
12 -21.2579 2.00000
13 -21.2536 2.00000
14 -21.0973 2.00000
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19 -20.5311 2.00000
20 -20.4926 2.00000
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22 -20.1847 2.00000
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24 -12.1969 2.00000
25 -12.1575 2.00000
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106 -4.6066 2.00000
107 -4.5818 2.00000
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112 -4.3440 2.00000
113 -4.3150 2.00000
114 -4.2615 2.00000
115 -4.1480 2.00000
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119 -3.9601 2.00000
120 -3.9376 2.00000
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124 -3.6888 2.00000
125 -3.6235 2.00000
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128 -3.5103 2.00000
129 -3.5009 2.00000
130 -3.4938 2.00000
131 -3.4129 2.00000
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133 -3.3166 2.00000
134 -3.2194 2.00000
135 -3.2130 2.00000
136 -3.0537 2.00000
137 -3.0332 2.00000
138 -3.0113 2.00000
139 -2.9006 2.00000
140 -2.8169 2.00000
141 -2.7676 2.00000
142 -2.7517 2.00000
143 -2.6929 2.00000
144 -2.6471 2.00000
145 -2.3426 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30374.12283-36115.18822 29913.85433 34.21246 103.39163 0.42129
Hartree 34771.71464-29737.12612 33825.89318 -0.34525 93.59243 12.94014
E(xc) -1328.29383 -1329.89265 -1327.66254 0.26634 -0.12088 -0.25141
Local -69403.21814 61584.80997-67961.46698 -33.49871 -201.17212 -20.91892
n-local 889.05438 908.35298 908.30377 -1.34115 0.82951 4.17933
augment -22.43609 -20.66858 -24.09928 -0.03474 -0.02404 0.84007
Kinetic 4567.12266 4546.78948 4503.95504 -0.01667 3.63313 1.92763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3769059 -18.3664883 -16.6658297 -0.7577216 0.1296726 -0.8618820
in kB -5.6194111 -13.9908046 -12.6953157 -0.5771999 0.0987790 -0.6565448
external PRESSURE = -10.7685104 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.808E+00 -.468E+01 0.122E-04 -.505E-04 -.949E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.870E+00 0.470E+01 0.295E-04 -.169E-03 -.244E-04
0.398E+02 -.856E+02 -.277E+02 -.448E+02 0.866E+02 0.320E+02 0.495E+01 -.104E+01 -.431E+01 -.303E-04 0.231E-03 0.874E-04
0.940E+01 -.999E+02 0.170E+02 -.933E+01 0.104E+03 -.227E+02 0.727E-01 -.408E+01 0.572E+01 0.190E-03 0.452E-03 -.195E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.891E+00 -.470E+01 0.163E-04 -.163E-03 0.294E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.921E+00 0.463E+01 0.220E-04 -.514E-04 -.835E-05
-.244E+02 -.124E+03 0.245E+02 0.289E+02 0.130E+03 -.248E+02 -.460E+01 -.627E+01 0.339E+00 -.783E-04 0.224E-03 0.109E-03
0.378E+02 -.843E+02 0.310E+02 -.430E+02 0.853E+02 -.353E+02 0.518E+01 -.968E+00 0.437E+01 0.672E-04 0.219E-03 0.120E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.834E+00 -.469E+01 0.203E-04 -.569E-04 -.199E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 0.789E-05 -.168E-03 -.119E-04
0.327E+02 -.853E+02 -.321E+02 -.376E+02 0.863E+02 0.365E+02 0.485E+01 -.989E+00 -.442E+01 -.600E-04 0.217E-03 0.811E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.317E-04 -.169E-03 0.424E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.862E+00 0.465E+01 0.791E-05 -.512E-04 -.418E-05
-.521E+00 -.582E+02 0.766E+01 0.655E+00 0.522E+02 -.835E+01 -.230E+00 0.637E+01 0.840E+00 0.132E-04 -.904E-03 -.208E-04
0.254E+02 -.595E+03 -.574E+02 -.304E+02 0.609E+03 0.574E+02 0.507E+01 -.134E+02 0.398E-01 0.772E-04 0.104E-03 0.354E-03
-.206E+03 -.822E+03 -.558E+02 0.251E+03 0.837E+03 0.482E+02 -.448E+02 -.145E+02 0.752E+01 -.174E-02 0.125E-02 -.157E-02
0.124E+03 -.865E+03 0.340E+03 -.142E+03 0.882E+03 -.377E+03 0.182E+02 -.171E+02 0.376E+02 0.109E-02 0.428E-03 0.233E-02
0.450E+02 -.805E+03 -.325E+03 -.563E+02 0.819E+03 0.369E+03 0.113E+02 -.144E+02 -.437E+02 -.939E-03 0.107E-02 -.303E-02
0.188E+03 -.760E+03 -.351E+02 -.210E+03 0.771E+03 0.424E+02 0.223E+02 -.108E+02 -.729E+01 0.224E-02 0.199E-02 0.116E-02
0.135E+02 -.821E+03 -.272E+02 -.154E+02 0.866E+03 0.329E+02 0.194E+01 -.449E+02 -.579E+01 0.607E-05 -.281E-02 -.158E-03
-.240E+03 -.695E+03 0.234E+03 0.273E+03 0.697E+03 -.248E+03 -.329E+02 -.226E+01 0.143E+02 -.711E-03 0.210E-02 0.377E-02
-----------------------------------------------------------------------------------------------
-.793E+02 0.696E+02 0.392E+02 -.568E-13 0.159E-11 0.256E-12 0.793E+02 -.697E+02 -.391E+02 0.269E-03 0.285E-01 0.338E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51013 7.80078 0.67706 0.003922 -0.001091 0.005167
6.51512 9.75920 4.81520 0.004160 -0.006060 -0.000461
0.76253 7.79234 2.08603 0.001970 -0.000377 -0.002303
0.76316 9.71611 3.44260 0.007470 -0.003275 0.008012
6.59022 13.74992 4.76626 0.020147 0.003775 -0.019738
0.79243 13.62027 3.30372 0.038619 0.016171 0.029463
6.49284 11.62750 0.72210 0.035649 -0.010915 -0.012658
6.48233 5.82610 4.79262 0.000783 -0.003653 0.000310
0.76126 11.61716 2.08408 0.012126 0.001152 0.011183
0.73308 5.80585 3.39880 0.000181 -0.000953 -0.000311
2.69091 16.69417 5.61024 -0.165808 0.062988 0.071921
6.51492 7.80751 6.12415 0.000222 -0.003587 0.008969
6.50910 9.74392 10.17597 0.001711 -0.013240 -0.007663
0.76496 7.84198 7.52912 0.004599 0.003111 -0.007494
0.77060 9.83329 8.81280 0.010228 0.018447 -0.008955
6.53267 13.61422 10.30643 -0.004912 0.006917 -0.003999
0.79531 13.75602 8.89377 -0.002713 -0.051357 0.024254
6.52295 11.76321 6.06844 0.002735 -0.026626 0.032354
6.48263 5.80799 10.21476 0.002486 -0.001817 -0.001240
0.77613 11.81654 7.48007 0.004450 0.033453 0.005281
0.73685 5.83856 8.83125 -0.000043 -0.002361 0.005722
2.67917 7.80098 0.67825 -0.000739 0.003791 0.006052
2.68343 9.74796 4.80486 -0.003465 0.053017 0.026008
4.59515 7.80682 2.08572 0.000155 -0.010508 -0.005589
4.60357 9.72903 3.44751 -0.003817 -0.002240 0.004307
2.69408 13.71301 4.72531 0.010530 -0.247638 -0.190824
4.65121 13.72809 3.38169 0.030374 -0.004421 -0.006849
2.71359 11.62383 0.74819 -0.012254 -0.010569 -0.003525
2.64762 5.81695 4.79115 0.001291 0.006984 -0.001537
4.61729 11.68161 2.16304 -0.005169 -0.020329 -0.015256
4.56553 5.81990 3.40142 0.003524 -0.006534 0.001253
2.67517 7.79837 6.12080 0.000566 0.020841 -0.000943
2.69181 9.74858 10.18442 -0.006355 -0.006660 -0.005625
4.59387 7.81995 7.51629 -0.001052 -0.001745 -0.002294
4.59959 9.79877 8.80110 -0.002874 -0.004935 0.010646
2.71360 13.60386 10.33377 -0.000715 -0.003567 -0.000521
4.60569 13.71550 8.87420 0.005053 0.049577 -0.024602
2.69482 11.74810 6.07280 -0.002710 0.039641 -0.009716
2.65289 5.80792 10.21618 0.004592 -0.002800 -0.000415
4.61004 11.77699 7.48617 -0.013163 0.009337 -0.005944
4.56719 5.82590 8.82796 0.000891 -0.002607 0.000452
4.52468 16.78851 8.05895 -0.011403 -0.077831 0.088236
2.57359 15.01316 5.66218 -0.183646 -0.260164 0.302132
0.86721 14.92923 2.25892 -0.012297 0.005391 -0.016089
2.56602 4.51061 5.85526 0.002207 0.008977 0.001455
0.64797 4.49535 2.33986 0.002759 0.001716 0.001206
2.78802 14.92974 0.50617 -0.000415 -0.006094 0.015805
0.83711 15.30508 8.46880 -0.012034 0.150574 -0.179978
2.56603 4.50357 0.44497 0.002437 0.003303 0.000012
0.65117 4.55894 7.73578 0.002385 0.004643 0.002101
6.69745 14.96743 5.85225 0.113911 0.046455 0.008910
4.72571 14.98005 2.27530 0.008494 -0.004846 -0.038423
6.39563 4.52274 5.86010 0.001502 0.000366 -0.000950
4.48320 4.51159 2.33962 0.000796 0.000359 -0.001179
6.60187 14.94573 0.47368 -0.006609 0.007757 0.033388
4.56940 15.12014 8.05780 -0.063960 0.073207 0.013711
6.39768 4.50349 0.44320 0.001910 0.002626 -0.000773
4.48094 4.53947 7.74063 0.003410 0.002609 0.001648
0.09971 15.05350 1.61495 -0.004469 0.001738 -0.005903
7.15534 4.44076 6.51292 0.001579 -0.001387 -0.000562
1.40669 4.40540 1.68844 0.001357 -0.001984 0.000088
2.01933 15.04762 1.15844 0.011116 0.006383 -0.004526
0.83021 15.86038 7.63073 0.145282 -0.044732 0.046269
7.15635 4.41035 1.09447 0.001351 -0.001774 -0.001099
1.41424 4.46032 7.08887 0.000779 -0.001263 0.000387
7.29695 15.75184 5.78121 -0.070355 -0.023410 -0.019306
3.94770 15.08452 1.63861 0.002226 0.015160 0.018549
3.32466 4.42532 6.50836 0.003125 -0.000005 -0.000642
5.24159 4.41925 1.68799 0.001535 -0.000843 0.000285
5.84762 15.05646 1.14437 -0.013487 0.016366 0.002416
3.32467 4.41462 1.09677 0.000924 -0.001513 -0.000571
5.24226 4.44939 7.09037 0.001457 -0.003628 0.000715
3.37865 19.04835 7.03924 -0.096531 0.401332 0.146156
3.40527 17.43995 6.98725 0.037206 0.144257 0.022590
6.03749 17.23284 7.81000 -0.097200 0.060550 -0.050505
2.02609 17.27104 4.25678 0.003711 0.191184 -0.060991
4.16382 17.21644 9.55521 0.028291 -0.036588 0.094113
1.07393 16.78678 6.35602 0.006928 -0.155758 0.061505
3.34200 20.03162 7.16345 0.038540 -0.294608 -0.082840
4.23645 16.67015 4.93051 0.164545 -0.107865 -0.310235
-----------------------------------------------------------------------------------
total drift: 0.022220 -0.003830 0.054041
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9550733354 eV
energy without entropy= -445.8763312862 energy(sigma->0) = -445.92882599
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.173 1.796
6 0.714 0.918 0.153 1.785
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.599 0.904 0.469 1.972
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.776
17 0.709 0.906 0.186 1.801
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.929 0.188 1.823
27 0.714 0.904 0.153 1.771
28 0.727 0.939 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.903 0.176 1.785
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.951 0.481 2.060
43 1.242 2.968 0.006 4.216
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.954 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.128 0.007 0.000 0.135
74 1.009 2.082 0.006 3.097
75 1.475 3.748 0.006 5.228
76 1.473 3.753 0.005 5.232
77 1.474 3.749 0.006 5.229
78 1.471 3.739 0.003 5.213
79 1.471 3.737 0.006 5.215
80 1.476 3.732 0.004 5.212
--------------------------------------------------
tot 61.80 110.37 5.06 177.22
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 809.113
User time (sec): 807.257
System time (sec): 1.856
Elapsed time (sec): 809.187
Maximum memory used (kb): 1600948.
Average memory used (kb): N/A
Minor page faults: 183563
Major page faults: 0
Voluntary context switches: 8522