./iterations/neb0_image09_iter8_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 09:40:57
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 3 2.35 2 2.35 23 2.36
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.36 5 2.37
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 2.34 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 0.345 0.656 0.520- 76 1.62 43 1.70 74 1.72 80 1.72 78 1.73
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 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.41
17 0.105 0.543 0.821- 48 1.60 20 2.39 16 2.39 36 2.40
18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.102 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.39
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 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 0.349 0.540 0.436- 43 1.64 6 2.36 38 2.37 27 2.37
27 0.606 0.543 0.314- 52 1.68 26 2.37 5 2.38 30 2.40
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 32 2.37 12 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 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.41
38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 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 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.593 0.663 0.742- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.319 0.589 0.531- 26 1.64 11 1.70
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.781- 63 1.02 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.835 0.179 0.541- 60 1.00 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 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.109 0.627 0.706- 48 1.02
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.954 0.622 0.537- 51 0.99
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 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 0.442 0.753 0.647- 79 0.96
74 0.454 0.688 0.637- 42 1.68 11 1.72
75 0.790 0.681 0.722- 42 1.59
76 0.272 0.683 0.395- 11 1.62
77 0.540 0.680 0.878- 42 1.60
78 0.141 0.663 0.587- 11 1.73
79 0.437 0.790 0.662- 73 0.96
80 0.548 0.658 0.453- 11 1.72
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)
0.849592350 0.308100300 0.062265670
0.850305800 0.385400130 0.444206040
0.099527400 0.307758210 0.192301810
0.099805260 0.383668760 0.317597490
0.860695900 0.543194330 0.439789310
0.102980310 0.537732400 0.304436180
0.846727390 0.459291160 0.066791380
0.845991670 0.230162830 0.442257690
0.099273210 0.458697390 0.191846880
0.095707040 0.229360200 0.313593380
0.345100180 0.655751570 0.520219910
0.850367140 0.308399950 0.565141380
0.849422760 0.384883230 0.938924050
0.099905660 0.309811770 0.694924300
0.100845110 0.388534370 0.813239890
0.852951490 0.537759900 0.950794830
0.104506280 0.542869060 0.820552980
0.851600510 0.464515790 0.560005600
0.845977240 0.229399650 0.942473120
0.101505260 0.466722230 0.690214390
0.096168920 0.230652810 0.814924160
0.349717680 0.308141820 0.062437310
0.350429000 0.384643570 0.443359740
0.599749930 0.308380120 0.192344200
0.600825950 0.384411790 0.317830520
0.348847170 0.539857340 0.435819700
0.606375760 0.543455350 0.314308720
0.354705340 0.459016540 0.069263410
0.345500490 0.229749880 0.442145470
0.602328670 0.462104070 0.201034410
0.595800100 0.229939480 0.313889050
0.349072560 0.307883690 0.564873260
0.351722070 0.385037960 0.939589650
0.599567740 0.308852270 0.693507870
0.600474040 0.387025070 0.811843680
0.354576790 0.537235320 0.953710800
0.601116250 0.541756720 0.818369570
0.351563240 0.463073840 0.560382890
0.346202110 0.229436370 0.942664240
0.601600120 0.465130840 0.690332970
0.595997270 0.230148990 0.814609430
0.592888650 0.662740360 0.741554120
0.318893600 0.589284340 0.530896810
0.113211920 0.589673660 0.208217070
0.334861960 0.178112970 0.540192160
0.084587560 0.177595000 0.215943750
0.363696950 0.589698290 0.046754760
0.109413010 0.603551860 0.781324870
0.334931350 0.177946300 0.041042350
0.085123750 0.180146870 0.713809610
0.874761230 0.591040830 0.541113000
0.618197300 0.591337700 0.207836100
0.834586470 0.178676980 0.540697890
0.585066320 0.178280500 0.215909220
0.861986890 0.590342720 0.043584230
0.595584380 0.597252260 0.742734880
0.834909070 0.177914030 0.040861280
0.584785150 0.179370000 0.714260510
0.013182680 0.594473390 0.148523340
0.933730080 0.175402040 0.600899460
0.183554000 0.174047730 0.155811650
0.263451250 0.594247000 0.107152160
0.108587540 0.627465790 0.705921480
0.933876250 0.174262480 0.100989450
0.184606960 0.176261280 0.654035940
0.954477000 0.621606420 0.537000990
0.515490710 0.595895160 0.150275490
0.433799360 0.174774770 0.600503560
0.684055450 0.174627680 0.155815080
0.763321450 0.594369820 0.105746490
0.433940030 0.174426900 0.101164840
0.684091230 0.175831750 0.654225400
0.441562620 0.752762480 0.646740170
0.453975210 0.687980650 0.637137940
0.789617460 0.680907600 0.721897300
0.272147730 0.682771870 0.394947040
0.539678860 0.680209210 0.877912810
0.140913840 0.662814190 0.587376210
0.436873720 0.789938640 0.662009970
0.548494510 0.658445770 0.452614640
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)
0.84959235 0.30810030 0.06226567
0.85030580 0.38540013 0.44420604
0.09952740 0.30775821 0.19230181
0.09980526 0.38366876 0.31759749
0.86069590 0.54319433 0.43978931
0.10298031 0.53773240 0.30443618
0.84672739 0.45929116 0.06679138
0.84599167 0.23016283 0.44225769
0.09927321 0.45869739 0.19184688
0.09570704 0.22936020 0.31359338
0.34510018 0.65575157 0.52021991
0.85036714 0.30839995 0.56514138
0.84942276 0.38488323 0.93892405
0.09990566 0.30981177 0.69492430
0.10084511 0.38853437 0.81323989
0.85295149 0.53775990 0.95079483
0.10450628 0.54286906 0.82055298
0.85160051 0.46451579 0.56000560
0.84597724 0.22939965 0.94247312
0.10150526 0.46672223 0.69021439
0.09616892 0.23065281 0.81492416
0.34971768 0.30814182 0.06243731
0.35042900 0.38464357 0.44335974
0.59974993 0.30838012 0.19234420
0.60082595 0.38441179 0.31783052
0.34884717 0.53985734 0.43581970
0.60637576 0.54345535 0.31430872
0.35470534 0.45901654 0.06926341
0.34550049 0.22974988 0.44214547
0.60232867 0.46210407 0.20103441
0.59580010 0.22993948 0.31388905
0.34907256 0.30788369 0.56487326
0.35172207 0.38503796 0.93958965
0.59956774 0.30885227 0.69350787
0.60047404 0.38702507 0.81184368
0.35457679 0.53723532 0.95371080
0.60111625 0.54175672 0.81836957
0.35156324 0.46307384 0.56038289
0.34620211 0.22943637 0.94266424
0.60160012 0.46513084 0.69033297
0.59599727 0.23014899 0.81460943
0.59288865 0.66274036 0.74155412
0.31889360 0.58928434 0.53089681
0.11321192 0.58967366 0.20821707
0.33486196 0.17811297 0.54019216
0.08458756 0.17759500 0.21594375
0.36369695 0.58969829 0.04675476
0.10941301 0.60355186 0.78132487
0.33493135 0.17794630 0.04104235
0.08512375 0.18014687 0.71380961
0.87476123 0.59104083 0.54111300
0.61819730 0.59133770 0.20783610
0.83458647 0.17867698 0.54069789
0.58506632 0.17828050 0.21590922
0.86198689 0.59034272 0.04358423
0.59558438 0.59725226 0.74273488
0.83490907 0.17791403 0.04086128
0.58478515 0.17937000 0.71426051
0.01318268 0.59447339 0.14852334
0.93373008 0.17540204 0.60089946
0.18355400 0.17404773 0.15581165
0.26345125 0.59424700 0.10715216
0.10858754 0.62746579 0.70592148
0.93387625 0.17426248 0.10098945
0.18460696 0.17626128 0.65403594
0.95447700 0.62160642 0.53700099
0.51549071 0.59589516 0.15027549
0.43379936 0.17477477 0.60050356
0.68405545 0.17462768 0.15581508
0.76332145 0.59436982 0.10574649
0.43394003 0.17442690 0.10116484
0.68409123 0.17583175 0.65422540
0.44156262 0.75276248 0.64674017
0.45397521 0.68798065 0.63713794
0.78961746 0.68090760 0.72189730
0.27214773 0.68277187 0.39494704
0.53967886 0.68020921 0.87791281
0.14091384 0.66281419 0.58737621
0.43687372 0.78993864 0.66200997
0.54849451 0.65844577 0.45261464
position of ions in cartesian coordinates (Angst):
6.51051114 7.80300982 0.67478925
6.51597838 9.76072077 4.81397635
0.76268842 7.79434598 2.08402471
0.76481769 9.71687175 3.44188657
6.59559875 13.75704824 4.76611110
0.78914841 13.61871831 3.29925404
6.48855666 11.63209978 0.72383555
6.48291877 5.82914987 4.79286157
0.76074054 11.61706184 2.07909452
0.73341262 5.80882230 3.39849299
2.64453719 16.60769541 5.63775842
6.51644843 7.81059881 6.12458407
6.50921155 9.74762966 10.17536405
0.76558706 7.84635485 7.53107532
0.77278616 9.84009916 8.81329213
6.53625256 13.61941478 10.30401078
0.80084207 13.74881039 8.89254599
6.52589987 11.76441980 6.06892629
6.48280819 5.80982142 10.21382624
0.77784496 11.82030054 7.48003280
0.73695205 5.84155920 8.83154500
2.67992155 7.80406136 0.67664936
2.68537247 9.74155998 4.80480478
4.59594369 7.81009660 2.08448410
4.60418934 9.73568988 3.44441198
2.67325075 13.67253496 4.72309140
4.64671809 13.76365889 3.40624532
2.71814249 11.62514470 0.75062558
2.64760480 5.81869141 4.79164542
4.61570483 11.70334010 2.17866217
4.56567575 5.82349326 3.40169725
2.67497793 7.79752391 6.12167839
2.69528139 9.75154838 10.18257733
4.59454755 7.82205436 7.51572510
4.60149262 9.80187433 8.79816104
2.71715740 13.60612916 10.33561190
4.60641394 13.72063904 8.86888381
2.69406426 11.72790069 6.07301508
2.65298139 5.81075139 10.21589746
4.61012188 11.77999668 7.48131788
4.56718668 5.82879935 8.82813419
4.54336501 16.78469491 8.03641480
2.44371355 14.92433305 5.75346676
0.86755426 14.93419305 2.25650252
2.56608069 4.51092470 5.85420289
0.64820293 4.49780649 2.34023856
2.78704610 14.93481683 0.50669349
0.83844284 15.28567512 8.46742076
2.56661243 4.50670358 0.44478662
0.65231181 4.56243566 7.73574033
6.70338278 14.96881827 5.86418227
4.73730773 14.97633686 2.25237385
6.39551958 4.52520893 5.85968362
4.48342172 4.51516760 2.33986435
6.60549174 14.95113780 0.47233363
4.56402266 15.12613019 8.04921101
6.39799169 4.50588631 0.44282432
4.48126708 4.54276049 7.74062685
0.10102020 15.05575197 1.60958605
7.15526698 4.44226715 6.51210368
1.40659266 4.40796762 1.68857136
2.01885327 15.05001837 1.16123582
0.83211718 15.89132409 7.65025462
7.15638709 4.41340642 1.09444893
1.41466160 4.46402843 7.08795753
7.31425270 15.74292851 5.81961935
3.95025686 15.09176000 1.62857456
3.32424788 4.42638078 6.50781321
5.24198532 4.42265555 1.68860853
5.84940860 15.05312894 1.14600221
3.32532584 4.41757055 1.09634967
5.24225950 4.45315007 7.09001076
3.38373851 19.06461312 7.00889137
3.47885743 17.42393554 6.90482951
6.05091756 17.24480206 7.82338873
2.08549527 17.29201693 4.28014376
4.13561307 17.22711449 9.51416938
1.07983685 16.78656474 6.36554871
3.34780700 20.00614398 7.17437417
4.20316828 16.67592926 4.90510253
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2360
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2099004E+04 (-0.1161264E+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 = 24263.26476064
-Hartree energ DENC = -38435.55759587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42394841
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00334536
eigenvalues EBANDS = -539.21760614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.00420529 eV
energy without entropy = 2099.00085993 energy(sigma->0) = 2099.00309017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240970E+04 (-0.2151389E+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 = 24263.26476064
-Hartree energ DENC = -38435.55759587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42394841
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02054373
eigenvalues EBANDS = -2780.20444602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.96543621 eV
energy without entropy = -141.98597995 energy(sigma->0) = -141.97228412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3241560E+03 (-0.3207429E+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 = 24263.26476064
-Hartree energ DENC = -38435.55759587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42394841
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01487536
eigenvalues EBANDS = -3104.32503583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.12144511 eV
energy without entropy = -466.10656975 energy(sigma->0) = -466.11648665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1284810E+02 (-0.1279998E+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 = 24263.26476064
-Hartree energ DENC = -38435.55759587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42394841
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01522822
eigenvalues EBANDS = -3117.17278661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.96954875 eV
energy without entropy = -478.95432053 energy(sigma->0) = -478.96447267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4459622E+00 (-0.4457309E+00)
number of electron 325.9999968 magnetization
augmentation part 12.2104470 magnetization
Broyden mixing:
rms(total) = 0.42790E+01 rms(broyden)= 0.42757E+01
rms(prec ) = 0.44631E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38435.55759587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42394841
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01523945
eigenvalues EBANDS = -3117.61873760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.41551097 eV
energy without entropy = -479.40027152 energy(sigma->0) = -479.41043116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3210842E+02 (-0.1433966E+02)
number of electron 325.9999984 magnetization
augmentation part 9.4387043 magnetization
Broyden mixing:
rms(total) = 0.27035E+01 rms(broyden)= 0.27016E+01
rms(prec ) = 0.27625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38840.99580451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66703015
PAW double counting = 19918.88855447 -19249.93316964
entropy T*S EENTRO = 0.00737710
eigenvalues EBANDS = -2700.08771746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.30709504 eV
energy without entropy = -447.31447215 energy(sigma->0) = -447.30955408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1248980E+01 (-0.6545029E+01)
number of electron 325.9999991 magnetization
augmentation part 9.1246990 magnetization
Broyden mixing:
rms(total) = 0.13532E+01 rms(broyden)= 0.13514E+01
rms(prec ) = 0.14203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
1.2096 0.7957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38894.32352089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66568969
PAW double counting = 26918.00260160 -26249.06863958
entropy T*S EENTRO = -0.00928334
eigenvalues EBANDS = -2651.96955782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.55607549 eV
energy without entropy = -448.54679216 energy(sigma->0) = -448.55298105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.2033624E+01 (-0.7623456E+00)
number of electron 325.9999986 magnetization
augmentation part 9.0132309 magnetization
Broyden mixing:
rms(total) = 0.99415E+00 rms(broyden)= 0.99162E+00
rms(prec ) = 0.10739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0238
1.2866 1.2866 0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38904.22842597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.32287481
PAW double counting = 30918.97301189 -30249.68691957
entropy T*S EENTRO = 0.02180083
eigenvalues EBANDS = -2643.07142842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.52245159 eV
energy without entropy = -446.54425242 energy(sigma->0) = -446.52971853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2367726E+00 (-0.2037646E+01)
number of electron 325.9999990 magnetization
augmentation part 9.4279247 magnetization
Broyden mixing:
rms(total) = 0.55563E+00 rms(broyden)= 0.55137E+00
rms(prec ) = 0.64013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
2.2511 0.9692 0.9692 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38920.15154706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.58612254
PAW double counting = 32974.40438335 -32304.91658129
entropy T*S EENTRO = -0.00858348
eigenvalues EBANDS = -2628.81965306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.75922415 eV
energy without entropy = -446.75064068 energy(sigma->0) = -446.75636300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.9182990E+00 (-0.9597478E-01)
number of electron 325.9999985 magnetization
augmentation part 9.1978509 magnetization
Broyden mixing:
rms(total) = 0.31594E+00 rms(broyden)= 0.31302E+00
rms(prec ) = 0.34904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.3027 1.0671 1.0671 0.8329 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.73178938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72186842
PAW double counting = 35132.09825816 -34462.86488035
entropy T*S EENTRO = -0.04283534
eigenvalues EBANDS = -2599.16818153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84092516 eV
energy without entropy = -445.79808982 energy(sigma->0) = -445.82664672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2380421E-01 (-0.1690300E+00)
number of electron 325.9999990 magnetization
augmentation part 9.3109861 magnetization
Broyden mixing:
rms(total) = 0.31119E+00 rms(broyden)= 0.30880E+00
rms(prec ) = 0.36313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
2.2759 1.4556 0.9568 0.9568 0.5012 0.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38955.96620065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11110072
PAW double counting = 35164.76203201 -34495.48125723
entropy T*S EENTRO = -0.03329293
eigenvalues EBANDS = -2595.40374614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86472937 eV
energy without entropy = -445.83143644 energy(sigma->0) = -445.85363173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3254135E-01 (-0.1313668E+00)
number of electron 325.9999986 magnetization
augmentation part 9.1502175 magnetization
Broyden mixing:
rms(total) = 0.25364E+00 rms(broyden)= 0.25104E+00
rms(prec ) = 0.28339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
2.2768 2.2768 0.9345 0.9345 0.9363 0.4955 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38954.70021287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23488032
PAW double counting = 35094.86764901 -34425.55090434
entropy T*S EENTRO = -0.05091832
eigenvalues EBANDS = -2596.77931667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83218802 eV
energy without entropy = -445.78126970 energy(sigma->0) = -445.81521525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2944445E-01 (-0.1130297E+00)
number of electron 325.9999990 magnetization
augmentation part 9.3146774 magnetization
Broyden mixing:
rms(total) = 0.31461E+00 rms(broyden)= 0.31262E+00
rms(prec ) = 0.36306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
2.4221 2.4221 0.9243 0.9243 0.8048 0.8048 0.4481 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38953.41346269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08064836
PAW double counting = 34817.56359002 -34148.12073095
entropy T*S EENTRO = -0.03875999
eigenvalues EBANDS = -2598.07955206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86163247 eV
energy without entropy = -445.82287248 energy(sigma->0) = -445.84871247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.6496968E-01 (-0.3923568E-01)
number of electron 325.9999987 magnetization
augmentation part 9.2235473 magnetization
Broyden mixing:
rms(total) = 0.36401E-01 rms(broyden)= 0.30373E-01
rms(prec ) = 0.35394E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
2.5325 2.5325 1.1545 0.9043 0.9043 0.7958 0.7958 0.4282 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38952.61330362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15924137
PAW double counting = 34770.29226044 -34100.84463783
entropy T*S EENTRO = -0.06951271
eigenvalues EBANDS = -2598.86734528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79666278 eV
energy without entropy = -445.72715007 energy(sigma->0) = -445.77349188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1653251E-01 (-0.3814520E-02)
number of electron 325.9999986 magnetization
augmentation part 9.2001423 magnetization
Broyden mixing:
rms(total) = 0.12449E+00 rms(broyden)= 0.12391E+00
rms(prec ) = 0.14245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1065
2.5914 2.5914 1.2505 0.9165 0.9165 0.7525 0.7525 0.5103 0.4773 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38952.34536497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19700818
PAW double counting = 34742.74985883 -34073.28587290
entropy T*S EENTRO = -0.06623009
eigenvalues EBANDS = -2599.20922919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81319530 eV
energy without entropy = -445.74696520 energy(sigma->0) = -445.79111860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.8464480E-02 (-0.1607386E-02)
number of electron 325.9999987 magnetization
augmentation part 9.2244629 magnetization
Broyden mixing:
rms(total) = 0.37521E-01 rms(broyden)= 0.37238E-01
rms(prec ) = 0.42753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
2.8611 2.4423 1.3480 0.9915 0.9915 0.9356 0.6893 0.6893 0.5492 0.4309
0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38952.46114930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20549478
PAW double counting = 34719.23456829 -34049.76437701
entropy T*S EENTRO = -0.07175653
eigenvalues EBANDS = -2599.09414590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80473082 eV
energy without entropy = -445.73297429 energy(sigma->0) = -445.78081197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2114197E-02 (-0.2766442E-03)
number of electron 325.9999987 magnetization
augmentation part 9.2290028 magnetization
Broyden mixing:
rms(total) = 0.15394E-01 rms(broyden)= 0.15211E-01
rms(prec ) = 0.18351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
2.8984 2.3140 2.3140 0.9259 0.9259 0.8424 0.8424 0.7275 0.6220 0.6220
0.4410 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38952.53400064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23110492
PAW double counting = 34707.34745422 -34037.87673258
entropy T*S EENTRO = -0.07266602
eigenvalues EBANDS = -2599.04863976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80684501 eV
energy without entropy = -445.73417899 energy(sigma->0) = -445.78262301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3277027E-02 (-0.2597674E-03)
number of electron 325.9999988 magnetization
augmentation part 9.2390036 magnetization
Broyden mixing:
rms(total) = 0.29658E-01 rms(broyden)= 0.29410E-01
rms(prec ) = 0.34488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
3.2750 2.3605 2.3605 0.9308 0.9308 1.0801 0.8500 0.8500 0.8817 0.5920
0.5920 0.4420 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38952.65009270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25248250
PAW double counting = 34713.99755488 -34044.53619850
entropy T*S EENTRO = -0.07372806
eigenvalues EBANDS = -2598.94677500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81012204 eV
energy without entropy = -445.73639398 energy(sigma->0) = -445.78554602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1523041E-02 (-0.1276468E-03)
number of electron 325.9999987 magnetization
augmentation part 9.2330454 magnetization
Broyden mixing:
rms(total) = 0.56253E-02 rms(broyden)= 0.54764E-02
rms(prec ) = 0.70199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
3.3598 2.3961 2.3961 1.5261 0.9595 0.9595 0.8133 0.8133 0.9216 0.8197
0.5937 0.5937 0.4428 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38952.06214872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24021730
PAW double counting = 34696.46216682 -34026.99776987
entropy T*S EENTRO = -0.07354432
eigenvalues EBANDS = -2599.52720115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81164508 eV
energy without entropy = -445.73810077 energy(sigma->0) = -445.78713031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1955750E-02 (-0.9461301E-04)
number of electron 325.9999987 magnetization
augmentation part 9.2332121 magnetization
Broyden mixing:
rms(total) = 0.73165E-02 rms(broyden)= 0.72408E-02
rms(prec ) = 0.81062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
3.8507 2.4061 2.4061 1.5677 1.0270 1.0270 0.9225 0.9225 0.8353 0.8353
0.7228 0.6128 0.6128 0.4421 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.59164827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22774701
PAW double counting = 34696.75112986 -34027.28568888
entropy T*S EENTRO = -0.07295047
eigenvalues EBANDS = -2599.98882493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81360083 eV
energy without entropy = -445.74065036 energy(sigma->0) = -445.78928401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8375367E-03 (-0.1990688E-04)
number of electron 325.9999987 magnetization
augmentation part 9.2316075 magnetization
Broyden mixing:
rms(total) = 0.66334E-02 rms(broyden)= 0.66278E-02
rms(prec ) = 0.75533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
4.3274 2.4334 2.3571 2.3571 1.0686 1.0686 1.0582 1.0582 0.8221 0.8221
0.3047 0.7223 0.7223 0.4423 0.6008 0.6008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.64719309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24058365
PAW double counting = 34701.92954538 -34032.46662720
entropy T*S EENTRO = -0.07295389
eigenvalues EBANDS = -2599.94442807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81443837 eV
energy without entropy = -445.74148448 energy(sigma->0) = -445.79012041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6039198E-03 (-0.1835034E-04)
number of electron 325.9999987 magnetization
augmentation part 9.2316644 magnetization
Broyden mixing:
rms(total) = 0.28412E-02 rms(broyden)= 0.28335E-02
rms(prec ) = 0.33288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
5.1110 3.1444 2.3441 2.0959 0.9227 0.9227 0.8997 0.8997 0.9211 0.9211
0.9774 0.9774 0.3047 0.4423 0.6612 0.6612 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.52738003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23994790
PAW double counting = 34707.55580905 -34038.09090655
entropy T*S EENTRO = -0.07299538
eigenvalues EBANDS = -2600.06615213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81504229 eV
energy without entropy = -445.74204691 energy(sigma->0) = -445.79071050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3538833E-03 (-0.8483099E-05)
number of electron 325.9999987 magnetization
augmentation part 9.2335937 magnetization
Broyden mixing:
rms(total) = 0.53222E-02 rms(broyden)= 0.52837E-02
rms(prec ) = 0.60534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
5.9949 3.0188 2.2151 2.2063 1.0621 1.0621 1.0489 1.0489 1.0323 1.0323
0.8190 0.8190 0.3047 0.4423 0.7163 0.7163 0.6014 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.48367069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23930581
PAW double counting = 34710.85319668 -34041.38988878
entropy T*S EENTRO = -0.07318723
eigenvalues EBANDS = -2600.10778680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81539617 eV
energy without entropy = -445.74220895 energy(sigma->0) = -445.79100043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1144095E-03 (-0.2954553E-05)
number of electron 325.9999987 magnetization
augmentation part 9.2331493 magnetization
Broyden mixing:
rms(total) = 0.27936E-02 rms(broyden)= 0.27925E-02
rms(prec ) = 0.31997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
6.4767 3.1919 2.2286 2.2286 1.3413 1.3413 1.0643 1.0643 0.9537 0.9537
0.8295 0.8295 0.9224 0.3047 0.7400 0.7400 0.4423 0.6118 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.39550723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23637119
PAW double counting = 34707.38232609 -34037.91831465
entropy T*S EENTRO = -0.07323871
eigenvalues EBANDS = -2600.19378211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81551058 eV
energy without entropy = -445.74227187 energy(sigma->0) = -445.79109768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1414417E-03 (-0.2940180E-05)
number of electron 325.9999987 magnetization
augmentation part 9.2325499 magnetization
Broyden mixing:
rms(total) = 0.72722E-03 rms(broyden)= 0.67904E-03
rms(prec ) = 0.77708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
6.8677 3.1922 2.1947 2.1947 2.1236 1.1148 1.1148 1.0249 1.0249 1.0485
1.0485 0.8178 0.8178 0.3047 0.4423 0.7624 0.7624 0.5993 0.6498 0.6498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.33977270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23521013
PAW double counting = 34707.92766414 -34038.46316302
entropy T*S EENTRO = -0.07314900
eigenvalues EBANDS = -2600.24907642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81565202 eV
energy without entropy = -445.74250303 energy(sigma->0) = -445.79126902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.5621411E-04 (-0.4457106E-06)
number of electron 325.9999987 magnetization
augmentation part 9.2325468 magnetization
Broyden mixing:
rms(total) = 0.60208E-03 rms(broyden)= 0.59980E-03
rms(prec ) = 0.69382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
7.3034 3.2703 2.7279 2.3334 1.9375 1.1024 1.1024 1.2305 1.2305 0.9728
0.9728 0.3047 0.8305 0.8305 0.4423 0.8607 0.8607 0.6124 0.6124 0.7391
0.7391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.33095392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23576983
PAW double counting = 34708.00058497 -34038.53580170
entropy T*S EENTRO = -0.07314000
eigenvalues EBANDS = -2600.25880227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81570824 eV
energy without entropy = -445.74256824 energy(sigma->0) = -445.79132824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4220230E-04 (-0.3397198E-06)
number of electron 325.9999987 magnetization
augmentation part 9.2325027 magnetization
Broyden mixing:
rms(total) = 0.57241E-03 rms(broyden)= 0.57228E-03
rms(prec ) = 0.66000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
7.5761 3.2767 2.8257 2.2991 1.9762 1.1217 1.1217 1.2778 1.2778 1.0274
1.0274 0.3047 0.8214 0.8214 0.8903 0.8903 0.4423 0.6127 0.6127 0.7344
0.7344 0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.32178051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23638545
PAW double counting = 34707.80921597 -34038.34450926
entropy T*S EENTRO = -0.07313632
eigenvalues EBANDS = -2600.26856062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81575044 eV
energy without entropy = -445.74261412 energy(sigma->0) = -445.79137167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1133360E-04 (-0.6901611E-07)
number of electron 325.9999987 magnetization
augmentation part 9.2326091 magnetization
Broyden mixing:
rms(total) = 0.17768E-03 rms(broyden)= 0.17464E-03
rms(prec ) = 0.20207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5309
7.7531 3.3563 3.2071 2.4848 1.9349 1.9349 1.1609 1.1609 1.2196 1.2196
0.3047 0.9753 0.9753 0.8284 0.8284 0.4423 0.9296 0.9296 0.6088 0.6182
0.7640 0.7640 0.8100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.31506978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23630158
PAW double counting = 34707.49056113 -34038.02599979
entropy T*S EENTRO = -0.07314769
eigenvalues EBANDS = -2600.27504208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81576177 eV
energy without entropy = -445.74261408 energy(sigma->0) = -445.79137921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1845769E-04 (-0.1774749E-06)
number of electron 325.9999987 magnetization
augmentation part 9.2326876 magnetization
Broyden mixing:
rms(total) = 0.24237E-03 rms(broyden)= 0.24085E-03
rms(prec ) = 0.26187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
7.7795 3.9952 2.9900 2.3768 2.1455 1.7096 1.1430 1.1430 1.2340 1.2340
1.0216 1.0216 0.3047 0.8258 0.8258 0.9405 0.9405 0.4423 0.8320 0.7716
0.7716 0.6073 0.6212 0.7271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.29733434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23604668
PAW double counting = 34707.09642438 -34037.63199834
entropy T*S EENTRO = -0.07315960
eigenvalues EBANDS = -2600.29239387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81578023 eV
energy without entropy = -445.74262063 energy(sigma->0) = -445.79139370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2709679E-05 (-0.4247213E-07)
number of electron 325.9999987 magnetization
augmentation part 9.2326876 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24263.26476064
-Hartree energ DENC = -38951.29660614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23627646
PAW double counting = 34707.48840984 -34038.02392711
entropy T*S EENTRO = -0.07315471
eigenvalues EBANDS = -2600.29341612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81578294 eV
energy without entropy = -445.74262823 energy(sigma->0) = -445.79139804
--------------------------------------------------------------------------------------------------------
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 -89.8992 2 -89.9018 3 -89.8938 4 -89.8871 5 -90.0069
6 -90.0035 7 -89.7715 8 -90.2475 9 -89.7603 10 -90.2397
11 -89.8353 12 -89.8676 13 -89.9084 14 -89.9010 15 -89.9941
16 -90.2062 17 -90.1723 18 -89.8808 19 -90.2302 20 -89.9387
21 -90.2460 22 -89.8997 23 -89.9023 24 -89.8998 25 -89.8708
26 -89.9776 27 -90.1221 28 -89.7744 29 -90.2473 30 -89.8035
31 -90.2446 32 -89.8653 33 -89.9174 34 -89.8802 35 -89.9509
36 -90.1911 37 -90.3195 38 -89.8831 39 -90.2311 40 -89.9470
41 -90.2427 42 -90.0728 43 -76.2126 44 -76.8042 45 -77.0190
46 -77.0208 47 -76.7796 48 -76.3169 49 -77.0234 50 -77.0290
51 -76.3364 52 -76.8113 53 -77.0157 54 -77.0227 55 -76.7956
56 -76.5885 57 -77.0241 58 -77.0174 59 -39.9944 60 -40.3338
61 -40.3600 62 -39.8800 63 -39.3905 64 -40.3566 65 -40.3329
66 -39.9511 67 -39.9658 68 -40.3416 69 -40.3579 70 -39.8663
71 -40.3588 72 -40.3263 73 -37.8930 74 -68.0519 75 -80.3412
76 -79.3923 77 -80.3198 78 -80.0483 79 -77.9186 80 -79.2680
E-fermi : -0.9275 XC(G=0): -5.5256 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7790 2.00000
2 -24.2840 2.00000
3 -24.2597 2.00000
4 -23.5943 2.00000
5 -22.8851 2.00000
6 -22.2891 2.00000
7 -21.7606 2.00000
8 -21.7173 2.00000
9 -21.6442 2.00000
10 -21.2325 2.00000
11 -21.2312 2.00000
12 -21.2291 2.00000
13 -21.2233 2.00000
14 -21.0565 2.00000
15 -21.0061 2.00000
16 -20.7937 2.00000
17 -20.7334 2.00000
18 -20.6220 2.00000
19 -20.5602 2.00000
20 -20.4618 2.00000
21 -20.3914 2.00000
22 -20.1947 2.00000
23 -15.0002 2.00000
24 -12.4075 2.00000
25 -11.7163 2.00000
26 -11.4056 2.00000
27 -11.3356 2.00000
28 -10.9865 2.00000
29 -10.9191 2.00000
30 -10.7827 2.00000
31 -10.6122 2.00000
32 -10.4593 2.00000
33 -10.4501 2.00000
34 -10.3434 2.00000
35 -10.3282 2.00000
36 -10.2394 2.00000
37 -10.1557 2.00000
38 -10.0980 2.00000
39 -10.0920 2.00000
40 -10.0387 2.00000
41 -9.7239 2.00000
42 -9.6904 2.00000
43 -9.6708 2.00000
44 -9.6165 2.00000
45 -9.5308 2.00000
46 -9.3836 2.00000
47 -9.2556 2.00000
48 -9.2106 2.00000
49 -9.0838 2.00000
50 -8.8794 2.00000
51 -8.8654 2.00000
52 -8.7196 2.00000
53 -8.6808 2.00000
54 -8.5236 2.00000
55 -8.3441 2.00000
56 -8.1298 2.00000
57 -7.9087 2.00000
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60 -7.7619 2.00000
61 -7.6901 2.00000
62 -7.6323 2.00000
63 -7.5253 2.00000
64 -7.3395 2.00000
65 -7.1670 2.00000
66 -7.0614 2.00000
67 -7.0117 2.00000
68 -6.9581 2.00000
69 -6.8998 2.00000
70 -6.8943 2.00000
71 -6.8108 2.00000
72 -6.6926 2.00000
73 -6.6410 2.00000
74 -6.5642 2.00000
75 -6.4579 2.00000
76 -6.3220 2.00000
77 -6.3060 2.00000
78 -6.2908 2.00000
79 -6.1661 2.00000
80 -6.0420 2.00000
81 -5.8857 2.00000
82 -5.8607 2.00000
83 -5.7697 2.00000
84 -5.7459 2.00000
85 -5.6447 2.00000
86 -5.6199 2.00000
87 -5.5852 2.00000
88 -5.5475 2.00000
89 -5.4927 2.00000
90 -5.2357 2.00000
91 -5.2041 2.00000
92 -5.1138 2.00000
93 -5.0961 2.00000
94 -5.0497 2.00000
95 -5.0443 2.00000
96 -5.0412 2.00000
97 -4.9638 2.00000
98 -4.8726 2.00000
99 -4.8223 2.00000
100 -4.7851 2.00000
101 -4.7729 2.00000
102 -4.7411 2.00000
103 -4.7071 2.00000
104 -4.6799 2.00000
105 -4.6595 2.00000
106 -4.6316 2.00000
107 -4.6021 2.00000
108 -4.5239 2.00000
109 -4.4901 2.00000
110 -4.4769 2.00000
111 -4.4215 2.00000
112 -4.3353 2.00000
113 -4.2970 2.00000
114 -4.2383 2.00000
115 -4.2089 2.00000
116 -4.1902 2.00000
117 -4.1540 2.00000
118 -4.1399 2.00000
119 -4.0667 2.00000
120 -4.0020 2.00000
121 -3.9599 2.00000
122 -3.8844 2.00000
123 -3.8159 2.00000
124 -3.7835 2.00000
125 -3.7147 2.00000
126 -3.7079 2.00000
127 -3.6453 2.00000
128 -3.6121 2.00000
129 -3.5434 2.00000
130 -3.5285 2.00000
131 -3.5232 2.00000
132 -3.4856 2.00000
133 -3.4600 2.00000
134 -3.3746 2.00000
135 -3.2299 2.00000
136 -3.1956 2.00000
137 -2.8727 2.00000
138 -2.6735 2.00000
139 -2.6536 2.00000
140 -2.5912 2.00000
141 -2.4739 2.00000
142 -2.4027 2.00000
143 -2.3802 2.00000
144 -2.3431 2.00000
145 -2.3405 2.00000
146 -2.2897 2.00000
147 -2.2769 2.00000
148 -2.2611 2.00000
149 -2.2312 2.00000
150 -2.1606 2.00000
151 -2.1276 2.00000
152 -2.0921 2.00000
153 -2.0790 2.00000
154 -2.0100 2.00000
155 -1.9965 2.00000
156 -1.9059 2.00000
157 -1.8529 2.00000
158 -1.7757 2.00000
159 -1.6412 2.00001
160 -1.4908 2.00050
161 -1.0916 1.99021
162 -0.9678 1.33385
163 -0.9405 1.11000
164 -0.6348 -0.05847
165 0.2624 -0.00000
166 0.5829 -0.00000
167 0.5923 -0.00000
168 0.6535 -0.00000
169 0.6573 -0.00000
170 0.6658 -0.00000
171 0.8332 -0.00000
172 0.8774 -0.00000
173 0.9212 -0.00000
174 0.9364 -0.00000
175 1.0485 -0.00000
176 1.1307 -0.00000
177 1.1908 -0.00000
178 1.3184 -0.00000
179 1.5556 -0.00000
180 1.5732 -0.00000
181 1.6653 -0.00000
182 1.6785 -0.00000
183 2.0092 -0.00000
184 2.0274 -0.00000
185 2.0891 -0.00000
186 2.1685 -0.00000
187 2.2023 -0.00000
188 2.2595 -0.00000
189 2.3470 -0.00000
190 2.3835 -0.00000
191 2.4227 -0.00000
192 2.4367 -0.00000
193 2.4776 -0.00000
194 2.5110 -0.00000
195 2.5775 -0.00000
196 2.7355 -0.00000
197 2.7581 -0.00000
198 2.8156 -0.00000
199 2.9527 -0.00000
200 3.0254 -0.00000
201 3.1174 -0.00000
202 3.1274 -0.00000
203 3.1478 -0.00000
204 3.1855 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7777 2.00000
2 -24.2829 2.00000
3 -24.2603 2.00000
4 -23.5946 2.00000
5 -22.8838 2.00000
6 -22.2882 2.00000
7 -21.6046 2.00000
8 -21.6017 2.00000
9 -21.5711 2.00000
10 -21.5688 2.00000
11 -21.4744 2.00000
12 -21.4540 2.00000
13 -20.9138 2.00000
14 -20.9115 2.00000
15 -20.8745 2.00000
16 -20.8717 2.00000
17 -20.6265 2.00000
18 -20.6165 2.00000
19 -20.6040 2.00000
20 -20.5555 2.00000
21 -20.4078 2.00000
22 -20.1949 2.00000
23 -14.9991 2.00000
24 -11.8768 2.00000
25 -11.8748 2.00000
26 -11.2391 2.00000
27 -11.2269 2.00000
28 -10.9975 2.00000
29 -10.9882 2.00000
30 -10.8725 2.00000
31 -10.8669 2.00000
32 -10.7100 2.00000
33 -10.6794 2.00000
34 -10.5656 2.00000
35 -10.5310 2.00000
36 -10.3471 2.00000
37 -10.3413 2.00000
38 -10.3164 2.00000
39 -10.3039 2.00000
40 -9.7591 2.00000
41 -9.7320 2.00000
42 -9.6354 2.00000
43 -9.6179 2.00000
44 -9.5779 2.00000
45 -9.4483 2.00000
46 -9.4455 2.00000
47 -9.4402 2.00000
48 -9.3375 2.00000
49 -9.2549 2.00000
50 -8.7234 2.00000
51 -8.6803 2.00000
52 -8.5932 2.00000
53 -8.5117 2.00000
54 -8.4949 2.00000
55 -8.4129 2.00000
56 -8.2666 2.00000
57 -8.0813 2.00000
58 -7.7297 2.00000
59 -7.6619 2.00000
60 -7.5883 2.00000
61 -7.5779 2.00000
62 -7.4874 2.00000
63 -7.4086 2.00000
64 -7.2917 2.00000
65 -7.0504 2.00000
66 -6.9168 2.00000
67 -6.8404 2.00000
68 -6.7622 2.00000
69 -6.7183 2.00000
70 -6.6636 2.00000
71 -6.5244 2.00000
72 -6.4641 2.00000
73 -6.3768 2.00000
74 -6.2330 2.00000
75 -6.1149 2.00000
76 -6.0637 2.00000
77 -6.0301 2.00000
78 -5.9816 2.00000
79 -5.9472 2.00000
80 -5.8422 2.00000
81 -5.8158 2.00000
82 -5.6959 2.00000
83 -5.6179 2.00000
84 -5.5160 2.00000
85 -5.5098 2.00000
86 -5.4701 2.00000
87 -5.4356 2.00000
88 -5.4174 2.00000
89 -5.3951 2.00000
90 -5.3614 2.00000
91 -5.2897 2.00000
92 -5.2785 2.00000
93 -5.2234 2.00000
94 -5.2128 2.00000
95 -5.1110 2.00000
96 -5.0613 2.00000
97 -5.0302 2.00000
98 -4.9998 2.00000
99 -4.9685 2.00000
100 -4.9386 2.00000
101 -4.9062 2.00000
102 -4.8353 2.00000
103 -4.7715 2.00000
104 -4.7397 2.00000
105 -4.6575 2.00000
106 -4.6417 2.00000
107 -4.5844 2.00000
108 -4.5473 2.00000
109 -4.5399 2.00000
110 -4.4923 2.00000
111 -4.4601 2.00000
112 -4.3776 2.00000
113 -4.3697 2.00000
114 -4.3371 2.00000
115 -4.2782 2.00000
116 -4.2286 2.00000
117 -4.2201 2.00000
118 -4.1631 2.00000
119 -4.1360 2.00000
120 -4.0544 2.00000
121 -4.0121 2.00000
122 -3.9671 2.00000
123 -3.9275 2.00000
124 -3.9115 2.00000
125 -3.8804 2.00000
126 -3.8279 2.00000
127 -3.8139 2.00000
128 -3.7530 2.00000
129 -3.6643 2.00000
130 -3.6487 2.00000
131 -3.5124 2.00000
132 -3.3926 2.00000
133 -3.3708 2.00000
134 -3.3609 2.00000
135 -3.3034 2.00000
136 -3.2810 2.00000
137 -3.2609 2.00000
138 -3.1435 2.00000
139 -3.1117 2.00000
140 -3.0715 2.00000
141 -3.0308 2.00000
142 -2.9581 2.00000
143 -2.9448 2.00000
144 -2.8402 2.00000
145 -2.6446 2.00000
146 -2.5659 2.00000
147 -2.3845 2.00000
148 -2.3772 2.00000
149 -2.2706 2.00000
150 -2.2491 2.00000
151 -2.2085 2.00000
152 -2.1802 2.00000
153 -2.1262 2.00000
154 -2.1098 2.00000
155 -2.0894 2.00000
156 -2.0812 2.00000
157 -1.9907 2.00000
158 -1.9268 2.00000
159 -1.8933 2.00000
160 -1.8466 2.00000
161 -1.8186 2.00000
162 -1.7100 2.00000
163 -1.6758 2.00000
164 -0.9437 1.13692
165 0.3406 -0.00000
166 0.3581 -0.00000
167 0.7946 -0.00000
168 0.8053 -0.00000
169 1.4775 -0.00000
170 1.5237 -0.00000
171 1.5706 -0.00000
172 1.5811 -0.00000
173 1.6055 -0.00000
174 1.6211 -0.00000
175 1.7291 -0.00000
176 1.7487 -0.00000
177 1.9064 -0.00000
178 1.9388 -0.00000
179 2.1575 -0.00000
180 2.1743 -0.00000
181 2.1911 -0.00000
182 2.2222 -0.00000
183 2.3085 -0.00000
184 2.3201 -0.00000
185 2.3277 -0.00000
186 2.3571 -0.00000
187 2.3685 -0.00000
188 2.4148 -0.00000
189 2.5329 -0.00000
190 2.5648 -0.00000
191 2.5949 -0.00000
192 2.6340 -0.00000
193 2.7451 -0.00000
194 2.8089 -0.00000
195 3.2573 -0.00000
196 3.2735 -0.00000
197 3.3528 -0.00000
198 3.3969 -0.00000
199 3.4354 -0.00000
200 3.4455 -0.00000
201 3.4828 -0.00000
202 3.5015 -0.00000
203 3.5749 -0.00000
204 3.6111 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7785 2.00000
2 -24.2836 2.00000
3 -24.2593 2.00000
4 -23.5940 2.00000
5 -22.8844 2.00000
6 -22.2886 2.00000
7 -21.7436 2.00000
8 -21.7351 2.00000
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10 -21.2317 2.00000
11 -21.2312 2.00000
12 -21.2294 2.00000
13 -21.2234 2.00000
14 -21.0564 2.00000
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16 -20.7705 2.00000
17 -20.7548 2.00000
18 -20.6271 2.00000
19 -20.5564 2.00000
20 -20.4549 2.00000
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23 -15.0001 2.00000
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25 -12.1300 2.00000
26 -11.5088 2.00000
27 -11.4582 2.00000
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31 -10.3880 2.00000
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105 -4.6289 2.00000
106 -4.6126 2.00000
107 -4.5764 2.00000
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112 -4.3307 2.00000
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114 -4.3092 2.00000
115 -4.1979 2.00000
116 -4.1678 2.00000
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118 -3.9925 2.00000
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120 -3.9272 2.00000
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125 -3.5987 2.00000
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128 -3.4895 2.00000
129 -3.4832 2.00000
130 -3.4611 2.00000
131 -3.4248 2.00000
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133 -3.3791 2.00000
134 -3.1962 2.00000
135 -3.1653 2.00000
136 -3.0124 2.00000
137 -2.9892 2.00000
138 -2.8955 2.00000
139 -2.8714 2.00000
140 -2.7972 2.00000
141 -2.7358 2.00000
142 -2.7325 2.00000
143 -2.6648 2.00000
144 -2.6351 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 30471.55014-36188.78042 29980.42935 40.28436 84.33342 -28.91271
Hartree 34865.31916-29807.28982 33893.23716 -0.32612 83.27623 2.68479
E(xc) -1328.34860 -1329.94570 -1327.68633 0.24227 -0.08099 -0.30010
Local -69595.49403 61729.80580-68095.01937 -38.48839 -170.66787 15.86038
n-local 889.54229 907.79706 908.80083 -0.76541 0.02691 3.74316
augment -22.20093 -20.83812 -24.26356 -0.23363 -0.01736 1.11871
Kinetic 4569.47182 4546.84718 4502.50322 -2.77435 4.18300 5.69991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6034999 -17.8473678 -17.4420468 -2.0612644 1.0533392 -0.1058541
in kB -4.2685064 -13.5953608 -13.2866046 -1.5701830 0.8023887 -0.0806351
external PRESSURE = -10.3834906 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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0.403E+02 -.884E+02 0.310E+02 -.454E+02 0.895E+02 -.355E+02 0.510E+01 -.108E+01 0.444E+01 0.936E-04 -.105E-03 0.102E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.814E+00 -.468E+01 0.782E-05 0.851E-04 -.828E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.361E+02 -.531E+01 0.869E+00 0.471E+01 0.251E-04 -.187E-04 -.276E-04
0.393E+02 -.857E+02 -.279E+02 -.443E+02 0.867E+02 0.322E+02 0.492E+01 -.102E+01 -.430E+01 -.161E-03 -.805E-04 0.149E-03
0.992E+01 -.105E+03 0.119E+02 -.988E+01 0.108E+03 -.167E+02 0.759E-01 -.418E+01 0.523E+01 -.244E-04 0.743E-05 -.722E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.210E-04 -.135E-04 -.660E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.920E+00 0.463E+01 0.161E-04 0.822E-04 -.320E-05
-.241E+02 -.124E+03 0.227E+02 0.287E+02 0.130E+03 -.230E+02 -.474E+01 -.626E+01 0.141E+00 -.796E-04 -.162E-03 0.428E-04
0.382E+02 -.855E+02 0.298E+02 -.435E+02 0.866E+02 -.341E+02 0.523E+01 -.103E+01 0.428E+01 0.796E-04 -.100E-03 0.899E-04
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.829E+00 -.470E+01 -.140E-05 0.798E-04 -.150E-04
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.887E+00 0.470E+01 0.257E-05 -.185E-04 -.144E-04
0.318E+02 -.849E+02 -.314E+02 -.366E+02 0.858E+02 0.357E+02 0.476E+01 -.918E+00 -.434E+01 -.132E-03 -.912E-04 0.129E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.862E+00 -.470E+01 -.803E-05 -.188E-04 0.472E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.466E+01 -.399E-05 0.828E-04 0.864E-05
0.306E-02 -.520E+02 0.128E+02 0.302E+00 0.437E+02 -.143E+02 -.277E+00 0.756E+01 0.138E+01 -.156E-04 0.625E-04 0.796E-05
0.127E+02 -.598E+03 -.459E+02 -.166E+02 0.613E+03 0.439E+02 0.351E+01 -.149E+02 0.238E+01 -.131E-03 -.129E-03 0.108E-03
-.207E+03 -.825E+03 -.603E+02 0.252E+03 0.841E+03 0.537E+02 -.449E+02 -.153E+02 0.656E+01 0.694E-03 0.529E-04 -.279E-03
0.125E+03 -.870E+03 0.342E+03 -.139E+03 0.891E+03 -.379E+03 0.135E+02 -.207E+02 0.373E+02 -.285E-03 -.337E-03 0.318E-03
0.514E+02 -.807E+03 -.326E+03 -.640E+02 0.822E+03 0.370E+03 0.126E+02 -.147E+02 -.435E+02 -.360E-04 -.276E-03 -.126E-03
0.190E+03 -.774E+03 -.349E+02 -.215E+03 0.786E+03 0.431E+02 0.247E+02 -.125E+02 -.790E+01 -.591E-03 -.419E-04 0.187E-03
0.155E+02 -.829E+03 -.324E+02 -.176E+02 0.878E+03 0.408E+02 0.198E+01 -.479E+02 -.830E+01 -.930E-04 0.242E-03 0.579E-04
-.240E+03 -.683E+03 0.238E+03 0.270E+03 0.688E+03 -.253E+03 -.296E+02 -.632E+01 0.147E+02 -.395E-05 -.554E-03 0.701E-04
-----------------------------------------------------------------------------------------------
-.874E+02 0.764E+02 0.404E+02 0.000E+00 0.284E-11 -.114E-12 0.874E+02 -.764E+02 -.403E+02 -.126E-02 -.468E-02 0.957E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51051 7.80301 0.67479 0.001663 0.002747 0.005884
6.51598 9.76072 4.81398 0.000327 -0.001734 0.005371
0.76269 7.79435 2.08402 0.003429 -0.001778 0.000791
0.76482 9.71687 3.44189 -0.002504 0.007018 -0.003604
6.59560 13.75705 4.76611 0.020503 0.046721 0.004344
0.78915 13.61872 3.29925 -0.006389 0.015703 0.003217
6.48856 11.63210 0.72384 0.000576 0.007340 0.001028
6.48292 5.82915 4.79286 0.001594 -0.000267 -0.001283
0.76074 11.61706 2.07909 0.001581 0.006104 0.006307
0.73341 5.80882 3.39849 0.000190 -0.001507 -0.000459
2.64454 16.60770 5.63776 0.389511 0.729851 -0.447393
6.51645 7.81060 6.12458 -0.000546 -0.002159 -0.000147
6.50921 9.74763 10.17536 -0.007208 0.003431 0.006605
0.76559 7.84635 7.53108 0.000823 0.003159 -0.006659
0.77279 9.84010 8.81329 -0.002186 -0.005949 -0.000534
6.53625 13.61941 10.30401 -0.029379 -0.014819 0.030555
0.80084 13.74881 8.89255 -0.012789 -0.278573 0.111865
6.52590 11.76442 6.06893 -0.011139 0.003079 -0.008489
6.48281 5.80982 10.21383 0.003414 0.002658 0.000594
0.77784 11.82030 7.48003 -0.001861 -0.028826 -0.026735
0.73695 5.84156 8.83155 0.001215 0.002699 0.001300
2.67992 7.80406 0.67665 -0.000058 0.000420 0.005615
2.68537 9.74156 4.80480 -0.002784 0.003640 -0.008590
4.59594 7.81010 2.08448 0.000665 0.001679 -0.001828
4.60419 9.73569 3.44441 0.003615 0.002065 0.006555
2.67325 13.67253 4.72309 0.001856 0.139533 -0.001530
4.64672 13.76366 3.40625 0.037573 -0.064050 -0.071494
2.71814 11.62514 0.75063 0.001849 0.011151 0.007320
2.64760 5.81869 4.79165 0.001095 0.000106 -0.001028
4.61570 11.70334 2.17866 0.003790 -0.030081 -0.008299
4.56568 5.82349 3.40170 0.003413 0.000657 0.000748
2.67498 7.79752 6.12168 0.001983 0.003254 0.002170
2.69528 9.75155 10.18258 -0.002036 0.003410 0.007560
4.59455 7.82205 7.51573 0.000280 0.000018 0.000312
4.60149 9.80187 8.79816 -0.003866 0.006591 0.005201
2.71716 13.60613 10.33561 0.014169 -0.002362 0.025745
4.60641 13.72064 8.86888 0.016290 0.024553 -0.007318
2.69406 11.72790 6.07302 0.015598 0.010667 0.007166
2.65298 5.81075 10.21590 0.005210 -0.001619 -0.001591
4.61012 11.78000 7.48132 0.005416 0.002974 0.011134
4.56719 5.82880 8.82813 0.003721 -0.001483 -0.000111
4.54337 16.78469 8.03641 -0.026612 -0.049657 0.083239
2.44371 14.92433 5.75347 0.426425 0.187361 -0.331243
0.86755 14.93419 2.25650 0.010177 -0.039230 0.016715
2.56608 4.51092 5.85420 0.001100 -0.004454 0.001343
0.64820 4.49781 2.34024 0.000401 -0.005612 -0.003046
2.78705 14.93482 0.50669 -0.002871 -0.023334 -0.022527
0.83844 15.28568 8.46742 -0.012224 0.874394 -0.596703
2.56661 4.50670 0.44479 -0.000652 -0.005338 0.002102
0.65231 4.56244 7.73574 -0.002304 -0.000359 -0.004503
6.70338 14.96882 5.86418 0.030783 -0.020025 0.009934
4.73731 14.97634 2.25237 -0.047482 0.013769 0.107030
6.39552 4.52521 5.85968 0.001598 -0.004857 -0.000264
4.48342 4.51517 2.33986 0.001776 -0.004343 -0.002177
6.60549 14.95114 0.47233 0.010331 -0.021975 -0.039296
4.56402 15.12613 8.04921 0.016555 -0.114619 0.031473
6.39799 4.50589 0.44282 0.000731 -0.002442 0.002329
4.48127 4.54276 7.74063 -0.000452 -0.004716 -0.003629
0.10102 15.05575 1.60959 0.000053 -0.000384 0.014476
7.15527 4.44227 6.51210 0.001719 0.001559 0.000063
1.40659 4.40797 1.68857 0.002706 -0.001018 -0.000203
2.01885 15.05002 1.16124 -0.000843 0.000290 0.001854
0.83212 15.89132 7.65025 0.118429 -0.473896 0.432270
7.15639 4.41341 1.09445 0.002405 -0.001999 -0.001010
1.41466 4.46403 7.08796 0.002835 -0.000766 0.000646
7.31425 15.74293 5.81962 -0.069629 -0.036927 -0.094534
3.95026 15.09176 1.62857 0.001915 -0.005514 0.022369
3.32425 4.42638 6.50781 0.003022 0.000490 -0.001652
5.24199 4.42266 1.68861 0.001422 -0.000372 -0.001387
5.84941 15.05313 1.14600 -0.010974 0.009821 0.008857
3.32533 4.41757 1.09635 0.000496 0.000605 0.000825
5.24226 4.45315 7.09001 0.002672 -0.003076 -0.000337
3.38374 19.06461 7.00889 0.027587 -0.699082 -0.129854
3.47886 17.42394 6.90483 -0.358564 -0.040904 0.360997
6.05092 17.24480 7.82339 0.115596 0.050025 -0.053223
2.08550 17.29202 4.28014 -0.551950 -0.152144 0.024020
4.13561 17.22711 9.51417 -0.022151 0.021006 0.140955
1.07984 16.78656 6.36555 -0.278739 -0.005984 0.265449
3.34781 20.00614 7.17437 -0.048911 0.895369 0.145021
4.20317 16.67593 4.90510 0.195019 -0.937685 -0.046675
-----------------------------------------------------------------------------------
total drift: 0.050916 0.001837 0.078409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8157829409 eV
energy without entropy= -445.7426282343 energy(sigma->0) = -445.79139804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.719
5 0.704 0.919 0.171 1.794
6 0.712 0.923 0.152 1.787
7 0.727 0.938 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.916 0.149 1.771
11 0.599 0.901 0.464 1.964
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.774
17 0.709 0.911 0.193 1.814
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.913 0.054 1.694
21 0.706 0.914 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.932 0.062 1.716
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.719
26 0.707 0.923 0.174 1.804
27 0.712 0.901 0.151 1.764
28 0.727 0.938 0.059 1.723
29 0.707 0.915 0.148 1.769
30 0.729 0.923 0.057 1.709
31 0.707 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.905 0.153 1.776
37 0.707 0.900 0.174 1.781
38 0.727 0.923 0.056 1.706
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.960 0.490 2.081
43 1.246 2.944 0.006 4.196
44 1.247 2.937 0.009 4.193
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 4.193
48 1.238 2.959 0.007 4.204
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.948 0.009 4.199
52 1.246 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
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 0.129 0.005 0.000 0.135
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.148
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.138 0.008 0.001 0.146
74 1.014 2.072 0.007 3.093
75 1.474 3.751 0.006 5.231
76 1.473 3.752 0.005 5.231
77 1.474 3.749 0.006 5.229
78 1.471 3.749 0.003 5.223
79 1.471 3.753 0.007 5.231
80 1.479 3.714 0.004 5.197
--------------------------------------------------
tot 61.81 110.36 5.05 177.22
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 830.868
User time (sec): 829.016
System time (sec): 1.852
Elapsed time (sec): 830.943
Maximum memory used (kb): 1587916.
Average memory used (kb): N/A
Minor page faults: 184961
Major page faults: 0
Voluntary context switches: 8597