./iterations/neb0_image07_iter65_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 22:44:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.36 27 2.37 18 2.37
6 0.105 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.852 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 15 2.36 1 2.36 35 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.36 37 2.36 7 2.36
17 0.104 0.543 0.827- 48 1.64 36 2.34 16 2.36 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.693- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.358 0.542 0.434- 43 1.63 27 2.36 6 2.37 38 2.39
27 0.609 0.539 0.308- 52 1.68 30 2.36 26 2.36 5 2.37
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.352 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.596 0.660 0.745- 77 1.59 75 1.60 56 1.64 74 1.71
43 0.367 0.596 0.514- 26 1.63 11 1.67
44 0.111 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.142 0.601 0.766- 63 0.97 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.055 0.620 0.719- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.938 0.623 0.517- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.433 0.755 0.660- 79 0.97
74 0.444 0.688 0.648- 42 1.71 11 1.74
75 0.791 0.679 0.716- 42 1.60
76 0.301 0.681 0.379- 11 1.61
77 0.546 0.680 0.879- 42 1.59
78 0.138 0.667 0.565- 11 1.67
79 0.430 0.793 0.664- 73 0.97
80 0.570 0.686 0.489- 11 1.86
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)
0.849207420 0.307570250 0.063073630
0.849670740 0.385240620 0.444833800
0.099263130 0.307408870 0.193083080
0.099525190 0.383580640 0.318267190
0.857785080 0.540897150 0.438074470
0.104664260 0.538157400 0.307491820
0.851723480 0.458980090 0.064922550
0.845396540 0.229659410 0.442219510
0.100494100 0.458883080 0.194027930
0.095287020 0.228931180 0.313970300
0.344703600 0.661598370 0.517174680
0.849466650 0.307918010 0.564904150
0.850347350 0.384140000 0.938898050
0.099629850 0.309039380 0.694097610
0.100186910 0.387550820 0.811819820
0.850509200 0.537844780 0.948922940
0.104365080 0.542583710 0.826729530
0.850978270 0.463898350 0.562820100
0.845437150 0.228912130 0.942648800
0.100055550 0.466718950 0.693477060
0.095660670 0.230061110 0.814818620
0.349046820 0.307458030 0.062974580
0.349317110 0.386277210 0.444929710
0.598930440 0.307739510 0.193151350
0.599648110 0.383946100 0.318474940
0.357501280 0.541848970 0.433853150
0.609064230 0.538590040 0.307760080
0.351841280 0.458166340 0.068087690
0.345292370 0.229813710 0.442046350
0.603426960 0.459192330 0.193856260
0.595355080 0.229188520 0.313990230
0.348928330 0.308429330 0.564103940
0.349618760 0.384085710 0.939534830
0.598825330 0.308266220 0.693505050
0.599617280 0.386235000 0.812452040
0.351500270 0.536296320 0.953211690
0.598368460 0.539732970 0.824266490
0.349501360 0.465142270 0.562953130
0.345514990 0.228855960 0.942776890
0.599949280 0.464521510 0.692145640
0.595339230 0.229575170 0.814661330
0.596171630 0.659980470 0.744541390
0.367238710 0.596208510 0.514214110
0.110733800 0.589804680 0.210711620
0.334570460 0.178405040 0.540824070
0.084284760 0.177201820 0.216090450
0.365001650 0.588695310 0.047735300
0.141585250 0.600898910 0.766466350
0.334332380 0.177278520 0.041020630
0.084553440 0.179269670 0.714330300
0.863104070 0.591832240 0.533371660
0.615036170 0.590734440 0.212397830
0.834339550 0.178260000 0.541015880
0.584555110 0.177510340 0.215944330
0.860652990 0.590006970 0.044575800
0.597040920 0.595369670 0.745310600
0.834461740 0.177299840 0.040836280
0.584559720 0.178636390 0.714607570
0.011037120 0.593188150 0.150169760
0.933457130 0.175105290 0.601318170
0.183150400 0.173719060 0.155809540
0.263543970 0.594061700 0.105700400
0.054996340 0.620420350 0.719089350
0.933364810 0.173818450 0.101083620
0.183948160 0.175664580 0.654373970
0.937517010 0.622552540 0.516724740
0.513634640 0.594145720 0.152907170
0.433734790 0.174845170 0.600926730
0.683452480 0.174037030 0.155673350
0.761089680 0.594365300 0.105019650
0.433279690 0.173883410 0.101261800
0.683798480 0.175273150 0.654429090
0.432671310 0.754999750 0.659907510
0.444233390 0.687539360 0.648323570
0.790723340 0.678826750 0.715542210
0.301112790 0.680548070 0.378858010
0.545890360 0.680467110 0.878910490
0.138240300 0.667062420 0.565278360
0.430032860 0.793155040 0.664450400
0.569967110 0.686427570 0.489488270
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)
0.84920742 0.30757025 0.06307363
0.84967074 0.38524062 0.44483380
0.09926313 0.30740887 0.19308308
0.09952519 0.38358064 0.31826719
0.85778508 0.54089715 0.43807447
0.10466426 0.53815740 0.30749182
0.85172348 0.45898009 0.06492255
0.84539654 0.22965941 0.44221951
0.10049410 0.45888308 0.19402793
0.09528702 0.22893118 0.31397030
0.34470360 0.66159837 0.51717468
0.84946665 0.30791801 0.56490415
0.85034735 0.38414000 0.93889805
0.09962985 0.30903938 0.69409761
0.10018691 0.38755082 0.81181982
0.85050920 0.53784478 0.94892294
0.10436508 0.54258371 0.82672953
0.85097827 0.46389835 0.56282010
0.84543715 0.22891213 0.94264880
0.10005555 0.46671895 0.69347706
0.09566067 0.23006111 0.81481862
0.34904682 0.30745803 0.06297458
0.34931711 0.38627721 0.44492971
0.59893044 0.30773951 0.19315135
0.59964811 0.38394610 0.31847494
0.35750128 0.54184897 0.43385315
0.60906423 0.53859004 0.30776008
0.35184128 0.45816634 0.06808769
0.34529237 0.22981371 0.44204635
0.60342696 0.45919233 0.19385626
0.59535508 0.22918852 0.31399023
0.34892833 0.30842933 0.56410394
0.34961876 0.38408571 0.93953483
0.59882533 0.30826622 0.69350505
0.59961728 0.38623500 0.81245204
0.35150027 0.53629632 0.95321169
0.59836846 0.53973297 0.82426649
0.34950136 0.46514227 0.56295313
0.34551499 0.22885596 0.94277689
0.59994928 0.46452151 0.69214564
0.59533923 0.22957517 0.81466133
0.59617163 0.65998047 0.74454139
0.36723871 0.59620851 0.51421411
0.11073380 0.58980468 0.21071162
0.33457046 0.17840504 0.54082407
0.08428476 0.17720182 0.21609045
0.36500165 0.58869531 0.04773530
0.14158525 0.60089891 0.76646635
0.33433238 0.17727852 0.04102063
0.08455344 0.17926967 0.71433030
0.86310407 0.59183224 0.53337166
0.61503617 0.59073444 0.21239783
0.83433955 0.17826000 0.54101588
0.58455511 0.17751034 0.21594433
0.86065299 0.59000697 0.04457580
0.59704092 0.59536967 0.74531060
0.83446174 0.17729984 0.04083628
0.58455972 0.17863639 0.71460757
0.01103712 0.59318815 0.15016976
0.93345713 0.17510529 0.60131817
0.18315040 0.17371906 0.15580954
0.26354397 0.59406170 0.10570040
0.05499634 0.62042035 0.71908935
0.93336481 0.17381845 0.10108362
0.18394816 0.17566458 0.65437397
0.93751701 0.62255254 0.51672474
0.51363464 0.59414572 0.15290717
0.43373479 0.17484517 0.60092673
0.68345248 0.17403703 0.15567335
0.76108968 0.59436530 0.10501965
0.43327969 0.17388341 0.10126180
0.68379848 0.17527315 0.65442909
0.43267131 0.75499975 0.65990751
0.44423339 0.68753936 0.64832357
0.79072334 0.67882675 0.71554221
0.30111279 0.68054807 0.37885801
0.54589036 0.68046711 0.87891049
0.13824030 0.66706242 0.56527836
0.43003286 0.79315504 0.66445040
0.56996711 0.68642757 0.48948827
position of ions in cartesian coordinates (Angst):
6.50756138 7.78958567 0.68354533
6.51111185 9.75668099 4.82077955
0.76066329 7.78549852 2.09249154
0.76267148 9.71464000 3.44914429
6.57329285 13.69886940 4.74752693
0.80205269 13.62948194 3.33236880
6.52684220 11.62422156 0.70358255
6.47835823 5.81640015 4.79244781
0.77009634 11.62176466 2.10273112
0.73019396 5.79795685 3.40257777
2.64149816 16.75577264 5.60475647
6.50954789 7.79839310 6.12201315
6.51629678 9.72880647 10.17508228
0.76347350 7.82679315 7.52211626
0.76774231 9.81518958 8.79790246
6.51753705 13.62156447 10.28372462
0.79976004 13.74158356 8.95948287
6.52113158 11.74878239 6.09942776
6.47866942 5.79747439 10.21573013
0.76673569 11.82021747 7.51539120
0.73305728 5.82657368 8.83040124
2.67478069 7.78674356 0.68247190
2.67685195 9.78293388 4.82181895
4.58966385 7.79387238 2.09323140
4.59516343 9.72389572 3.45139573
2.73956806 13.72297538 4.70177939
4.66732010 13.64043907 3.33527600
2.69619491 11.60361236 0.73788400
2.64600996 5.82030798 4.79057123
4.62412114 11.62959679 2.10087069
4.56226551 5.80447430 3.40279376
2.67387269 7.81134290 6.11334106
2.67916352 9.72743151 10.18198323
4.58885839 7.80721194 7.51569454
4.59492718 9.78186486 8.80475400
2.69358172 13.58234786 10.33020292
4.58535735 13.66938514 8.93279026
2.67826387 11.78028616 6.10086944
2.64771592 5.79605181 10.21711828
4.59747133 11.76456467 7.50096226
4.56214405 5.81426667 8.82869665
4.56852282 16.71479738 8.06878862
2.81418696 15.09969597 5.57267201
0.84856418 14.93751129 2.28353661
2.56384689 4.51832172 5.86105106
0.64588254 4.48784873 2.34182839
2.79704414 14.90941516 0.51731986
1.08498193 15.21848597 8.30639512
2.56202246 4.48979125 0.44455123
0.64794147 4.54021952 7.74138319
6.61405280 14.98886168 5.78028736
4.71308367 14.96105857 2.30181051
6.39362741 4.51464841 5.86312976
4.47950426 4.49566237 2.34024485
6.59526993 14.94263452 0.48307953
4.57518427 15.07845134 8.07712475
6.39456376 4.49033121 0.44255338
4.47953959 4.52418094 7.74438803
0.08457855 15.02320172 1.62742873
7.15317533 4.43475160 6.51664135
1.40349983 4.39964366 1.68854850
2.01956380 15.04532543 1.14550272
0.42144245 15.71288987 7.79295825
7.15246788 4.40216083 1.09546947
1.40961314 4.44891629 7.09162085
7.18428660 15.76689014 5.59988036
3.93603361 15.04745333 1.65709476
3.32375307 4.42816374 6.51239921
5.23736470 4.40769663 1.68707257
5.83230633 15.05301446 1.13812525
3.32026559 4.40380602 1.09740045
5.24001613 4.43900285 7.09221820
3.31560352 19.12127467 7.15158926
3.40420489 17.41275934 7.02605109
6.05939203 17.19210204 7.75451697
2.30745742 17.23569653 4.10578276
4.18321242 17.23364612 9.52498150
1.05934924 16.89415626 6.12606856
3.29538481 20.08760317 7.20082174
4.36771496 17.38460192 5.30471165
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101694E+04 (-0.1160294E+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 = 23582.91725943
-Hartree energ DENC = -37759.03557702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05917246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01654792
eigenvalues EBANDS = -532.35120063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.69355506 eV
energy without entropy = 2101.67700713 energy(sigma->0) = 2101.68803908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2239421E+04 (-0.2149510E+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 = 23582.91725943
-Hartree energ DENC = -37759.03557702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05917246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02204376
eigenvalues EBANDS = -2771.73322777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.72706377 eV
energy without entropy = -137.70502001 energy(sigma->0) = -137.71971585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3269561E+03 (-0.3224397E+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 = 23582.91725943
-Hartree energ DENC = -37759.03557702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05917246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02744371
eigenvalues EBANDS = -3098.68395063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.68318658 eV
energy without entropy = -464.65574288 energy(sigma->0) = -464.67403868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1305834E+02 (-0.1300809E+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 = 23582.91725943
-Hartree energ DENC = -37759.03557702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05917246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02704462
eigenvalues EBANDS = -3111.74269183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.74152870 eV
energy without entropy = -477.71448407 energy(sigma->0) = -477.73251382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4715448E+00 (-0.4712651E+00)
number of electron 326.0000084 magnetization
augmentation part 12.2266728 magnetization
Broyden mixing:
rms(total) = 0.42851E+01 rms(broyden)= 0.42817E+01
rms(prec ) = 0.44792E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -37759.03557702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05917246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02711545
eigenvalues EBANDS = -3112.21416581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.21307350 eV
energy without entropy = -478.18595805 energy(sigma->0) = -478.20403502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2970967E+02 (-0.1472182E+02)
number of electron 326.0000086 magnetization
augmentation part 9.3823727 magnetization
Broyden mixing:
rms(total) = 0.27064E+01 rms(broyden)= 0.27041E+01
rms(prec ) = 0.27595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38168.23154371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50960115
PAW double counting = 19899.34107319 -19230.44424181
entropy T*S EENTRO = 0.04711628
eigenvalues EBANDS = -2693.52454575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.50340703 eV
energy without entropy = -448.55052331 energy(sigma->0) = -448.51911245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2525057E+01 (-0.2458593E+01)
number of electron 326.0000090 magnetization
augmentation part 8.9727930 magnetization
Broyden mixing:
rms(total) = 0.12298E+01 rms(broyden)= 0.12292E+01
rms(prec ) = 0.12607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
1.0556 1.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38212.72930626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38111542
PAW double counting = 26841.63300129 -26172.62506192
entropy T*S EENTRO = -0.07491405
eigenvalues EBANDS = -2650.36231790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97834980 eV
energy without entropy = -445.90343574 energy(sigma->0) = -445.95337844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2355425E+00 (-0.8067503E+00)
number of electron 326.0000088 magnetization
augmentation part 9.0371760 magnetization
Broyden mixing:
rms(total) = 0.77631E+00 rms(broyden)= 0.77488E+00
rms(prec ) = 0.83009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
1.4446 1.1911 0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38219.15748083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.58154231
PAW double counting = 30914.56125667 -30245.03121812
entropy T*S EENTRO = 0.00349585
eigenvalues EBANDS = -2646.97062181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21389229 eV
energy without entropy = -446.21738814 energy(sigma->0) = -446.21505757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.6434765E-03 (-0.9767967E+00)
number of electron 326.0000091 magnetization
augmentation part 9.5125014 magnetization
Broyden mixing:
rms(total) = 0.80557E+00 rms(broyden)= 0.80033E+00
rms(prec ) = 0.91984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.2705 0.9434 0.9434 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38240.31612947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.21420240
PAW double counting = 32810.99404551 -32141.33950683
entropy T*S EENTRO = -0.02646918
eigenvalues EBANDS = -2627.53981182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21453576 eV
energy without entropy = -446.18806658 energy(sigma->0) = -446.20571270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.4234502E+00 (-0.1287674E+00)
number of electron 326.0000084 magnetization
augmentation part 9.0826769 magnetization
Broyden mixing:
rms(total) = 0.47654E+00 rms(broyden)= 0.46795E+00
rms(prec ) = 0.52906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
2.3646 0.9958 0.9958 0.7290 0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38273.67751039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22900755
PAW double counting = 34880.36098308 -34211.01893397
entropy T*S EENTRO = 0.01607264
eigenvalues EBANDS = -2596.49983808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79108554 eV
energy without entropy = -445.80715818 energy(sigma->0) = -445.79644309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2844553E+00 (-0.4068083E-01)
number of electron 326.0000087 magnetization
augmentation part 9.0939275 magnetization
Broyden mixing:
rms(total) = 0.29160E+00 rms(broyden)= 0.29152E+00
rms(prec ) = 0.33183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
2.3682 1.2735 0.8953 0.8953 0.6567 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38279.76614275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63927895
PAW double counting = 35068.12012942 -34398.69657159
entropy T*S EENTRO = -0.02334937
eigenvalues EBANDS = -2590.57910855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50663026 eV
energy without entropy = -445.48328089 energy(sigma->0) = -445.49884714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.6732625E-01 (-0.6815108E-01)
number of electron 326.0000089 magnetization
augmentation part 9.2194242 magnetization
Broyden mixing:
rms(total) = 0.13435E+00 rms(broyden)= 0.13075E+00
rms(prec ) = 0.14661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0350
2.3836 1.5174 0.9020 0.9020 0.6026 0.6026 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38280.31545542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66000786
PAW double counting = 34918.51710041 -34248.97390447
entropy T*S EENTRO = -0.06251303
eigenvalues EBANDS = -2590.06367299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43930402 eV
energy without entropy = -445.37679099 energy(sigma->0) = -445.41846634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8158780E-02 (-0.6190552E-02)
number of electron 326.0000088 magnetization
augmentation part 9.1714490 magnetization
Broyden mixing:
rms(total) = 0.78273E-01 rms(broyden)= 0.77685E-01
rms(prec ) = 0.85807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
2.3647 1.9380 0.8766 0.8766 0.6826 0.6826 0.5734 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38280.30385619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72816656
PAW double counting = 34888.17157848 -34218.63586409
entropy T*S EENTRO = -0.03379337
eigenvalues EBANDS = -2590.17282782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44746280 eV
energy without entropy = -445.41366943 energy(sigma->0) = -445.43619834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1616832E-01 (-0.3070520E-02)
number of electron 326.0000089 magnetization
augmentation part 9.2466296 magnetization
Broyden mixing:
rms(total) = 0.17424E+00 rms(broyden)= 0.17320E+00
rms(prec ) = 0.19762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
2.6617 2.6617 0.9639 0.9639 0.8594 0.8594 0.6624 0.3543 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.27660400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75802214
PAW double counting = 34795.81235386 -34126.23807007
entropy T*S EENTRO = -0.06700157
eigenvalues EBANDS = -2589.25146512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46363112 eV
energy without entropy = -445.39662955 energy(sigma->0) = -445.44129726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1671911E-01 (-0.2540198E-02)
number of electron 326.0000088 magnetization
augmentation part 9.1981962 magnetization
Broyden mixing:
rms(total) = 0.19220E-01 rms(broyden)= 0.15817E-01
rms(prec ) = 0.19080E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
2.7866 2.4878 1.0578 0.9240 0.9240 0.7813 0.7813 0.7237 0.3623 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.73554647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83941980
PAW double counting = 34679.92355652 -34010.33448889
entropy T*S EENTRO = -0.04661056
eigenvalues EBANDS = -2588.89237604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44691201 eV
energy without entropy = -445.40030144 energy(sigma->0) = -445.43137515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6195044E-02 (-0.8494664E-03)
number of electron 326.0000088 magnetization
augmentation part 9.1843069 magnetization
Broyden mixing:
rms(total) = 0.48655E-01 rms(broyden)= 0.48169E-01
rms(prec ) = 0.54213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
2.8981 2.5155 0.7941 0.7941 1.0305 0.9204 0.9204 0.6984 0.3523 0.4205
0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38282.18815189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87901875
PAW double counting = 34694.16696499 -34024.58626747
entropy T*S EENTRO = -0.03709075
eigenvalues EBANDS = -2588.48671430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45310705 eV
energy without entropy = -445.41601630 energy(sigma->0) = -445.44074347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3090328E-03 (-0.1160202E-03)
number of electron 326.0000088 magnetization
augmentation part 9.1930267 magnetization
Broyden mixing:
rms(total) = 0.21036E-01 rms(broyden)= 0.21002E-01
rms(prec ) = 0.23487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
2.6918 2.5093 1.0139 1.0139 1.2211 0.9420 0.9420 0.6920 0.6920 0.6991
0.3675 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38282.09831096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87551445
PAW double counting = 34675.79162544 -34006.20470920
entropy T*S EENTRO = -0.04271032
eigenvalues EBANDS = -2588.57334106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45279802 eV
energy without entropy = -445.41008769 energy(sigma->0) = -445.43856124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1142399E-02 (-0.1747501E-03)
number of electron 326.0000088 magnetization
augmentation part 9.1960162 magnetization
Broyden mixing:
rms(total) = 0.10956E-01 rms(broyden)= 0.10930E-01
rms(prec ) = 0.13092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
2.6060 2.4713 1.4743 1.0193 1.0193 0.9695 0.9695 0.7891 0.7891 0.7447
0.3638 0.3747 0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38282.08772828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87797086
PAW double counting = 34683.83919738 -34014.25115012
entropy T*S EENTRO = -0.04387201
eigenvalues EBANDS = -2588.58749188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45394042 eV
energy without entropy = -445.41006840 energy(sigma->0) = -445.43931641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1849076E-02 (-0.1211284E-03)
number of electron 326.0000088 magnetization
augmentation part 9.2027717 magnetization
Broyden mixing:
rms(total) = 0.21289E-01 rms(broyden)= 0.21135E-01
rms(prec ) = 0.24285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
2.9553 2.4117 1.6018 1.1302 1.1302 0.9010 0.9010 0.9798 0.9798 0.7150
0.7150 0.6205 0.3662 0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38282.20994754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88396568
PAW double counting = 34685.68387598 -34016.09723415
entropy T*S EENTRO = -0.04894538
eigenvalues EBANDS = -2588.46663770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45578949 eV
energy without entropy = -445.40684411 energy(sigma->0) = -445.43947436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1121115E-02 (-0.7062245E-04)
number of electron 326.0000088 magnetization
augmentation part 9.1953789 magnetization
Broyden mixing:
rms(total) = 0.67297E-02 rms(broyden)= 0.64781E-02
rms(prec ) = 0.78076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
3.1894 2.4666 2.4666 1.1409 1.1409 1.1074 1.1074 0.9041 0.9041 0.7352
0.7352 0.7288 0.6065 0.3651 0.3725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38282.07393078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88819678
PAW double counting = 34680.44651377 -34010.85887792
entropy T*S EENTRO = -0.04416314
eigenvalues EBANDS = -2588.61378295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45691061 eV
energy without entropy = -445.41274746 energy(sigma->0) = -445.44218956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1751588E-02 (-0.4101979E-04)
number of electron 326.0000088 magnetization
augmentation part 9.2008902 magnetization
Broyden mixing:
rms(total) = 0.10141E-01 rms(broyden)= 0.10083E-01
rms(prec ) = 0.11697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
3.6509 2.4722 2.4722 1.1990 1.1990 1.0676 1.0676 0.8983 0.8983 1.0117
0.7198 0.7198 0.7308 0.5878 0.3651 0.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.96474900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89051466
PAW double counting = 34678.45557391 -34008.86964149
entropy T*S EENTRO = -0.04710285
eigenvalues EBANDS = -2588.72239106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45866220 eV
energy without entropy = -445.41155935 energy(sigma->0) = -445.44296125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7890070E-03 (-0.1799580E-04)
number of electron 326.0000088 magnetization
augmentation part 9.2016074 magnetization
Broyden mixing:
rms(total) = 0.12654E-01 rms(broyden)= 0.12648E-01
rms(prec ) = 0.14395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
3.8354 2.4973 2.4973 1.3371 1.3371 1.1135 0.9728 0.9728 0.9866 0.9866
0.7793 0.7793 0.7244 0.7244 0.3651 0.3726 0.6005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.92102987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89501618
PAW double counting = 34680.69580221 -34011.10968215
entropy T*S EENTRO = -0.04740464
eigenvalues EBANDS = -2588.77128657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45945120 eV
energy without entropy = -445.41204656 energy(sigma->0) = -445.44364965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3247739E-03 (-0.7271812E-05)
number of electron 326.0000088 magnetization
augmentation part 9.1983687 magnetization
Broyden mixing:
rms(total) = 0.37169E-02 rms(broyden)= 0.36374E-02
rms(prec ) = 0.40814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
5.5344 2.9057 2.4307 1.8673 1.1244 1.1244 1.1546 1.1546 0.8798 0.8798
0.9040 0.9040 0.7310 0.7310 0.3651 0.3726 0.7289 0.5910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.81123081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89628415
PAW double counting = 34685.17390749 -34015.58844618
entropy T*S EENTRO = -0.04569987
eigenvalues EBANDS = -2588.88372439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45977598 eV
energy without entropy = -445.41407611 energy(sigma->0) = -445.44454269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4061284E-03 (-0.1062416E-04)
number of electron 326.0000088 magnetization
augmentation part 9.1971351 magnetization
Broyden mixing:
rms(total) = 0.12105E-02 rms(broyden)= 0.11485E-02
rms(prec ) = 0.12276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
6.2856 2.7979 2.4572 1.9556 1.1697 1.1697 1.1072 1.1072 0.9155 0.9155
0.9217 0.9217 0.3651 0.3726 0.7398 0.7398 0.7646 0.7646 0.5959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.67415740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89564743
PAW double counting = 34688.28022690 -34018.69622318
entropy T*S EENTRO = -0.04523503
eigenvalues EBANDS = -2589.01957446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46018210 eV
energy without entropy = -445.41494708 energy(sigma->0) = -445.44510376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5611143E-04 (-0.4407256E-05)
number of electron 326.0000088 magnetization
augmentation part 9.1973017 magnetization
Broyden mixing:
rms(total) = 0.14546E-02 rms(broyden)= 0.14464E-02
rms(prec ) = 0.15518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
6.8044 2.7054 2.4387 2.2191 1.2702 1.2702 1.0793 1.0793 0.9089 0.9089
0.3651 0.3726 0.8559 0.8559 0.8436 0.8436 0.7162 0.7162 0.7698 0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.61056195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89390454
PAW double counting = 34686.47318679 -34016.88861506
entropy T*S EENTRO = -0.04507246
eigenvalues EBANDS = -2589.08221371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46023822 eV
energy without entropy = -445.41516576 energy(sigma->0) = -445.44521406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4703824E-04 (-0.4338498E-06)
number of electron 326.0000088 magnetization
augmentation part 9.1972360 magnetization
Broyden mixing:
rms(total) = 0.12747E-02 rms(broyden)= 0.12736E-02
rms(prec ) = 0.14027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
7.1319 2.8871 2.4565 1.9121 1.3752 1.3752 1.0696 1.0696 1.0825 1.0825
0.8425 0.8425 0.8563 0.8563 0.3651 0.3726 0.9186 0.7381 0.7381 0.5938
0.7464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.55749917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89330132
PAW double counting = 34685.85708586 -34016.27221170
entropy T*S EENTRO = -0.04502189
eigenvalues EBANDS = -2589.13507331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46028525 eV
energy without entropy = -445.41526336 energy(sigma->0) = -445.44527796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3799111E-04 (-0.8137673E-06)
number of electron 326.0000088 magnetization
augmentation part 9.1973510 magnetization
Broyden mixing:
rms(total) = 0.63617E-03 rms(broyden)= 0.63580E-03
rms(prec ) = 0.73842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
7.3590 3.0876 2.3229 2.3229 1.4655 1.4655 1.0723 1.0723 1.0890 1.0890
1.0768 0.8683 0.8683 0.8570 0.8570 0.3651 0.3726 0.7305 0.7305 0.7858
0.7858 0.5940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.50027176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89219103
PAW double counting = 34685.75731843 -34016.17200847
entropy T*S EENTRO = -0.04507753
eigenvalues EBANDS = -2589.19160857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46032325 eV
energy without entropy = -445.41524572 energy(sigma->0) = -445.44529740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2676471E-04 (-0.2315725E-06)
number of electron 326.0000088 magnetization
augmentation part 9.1974506 magnetization
Broyden mixing:
rms(total) = 0.21272E-03 rms(broyden)= 0.20786E-03
rms(prec ) = 0.24518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
7.6094 3.1350 2.5820 2.3438 1.4664 1.4664 1.3973 1.0621 1.0621 1.0322
1.0322 0.8764 0.8764 0.3651 0.3726 0.8366 0.8366 0.8886 0.8886 0.7364
0.7364 0.7646 0.5939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.45420115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89152794
PAW double counting = 34685.52330600 -34015.93793606
entropy T*S EENTRO = -0.04516702
eigenvalues EBANDS = -2589.23701336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46035001 eV
energy without entropy = -445.41518299 energy(sigma->0) = -445.44529434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1706415E-04 (-0.1433784E-06)
number of electron 326.0000088 magnetization
augmentation part 9.1975618 magnetization
Broyden mixing:
rms(total) = 0.28617E-03 rms(broyden)= 0.28358E-03
rms(prec ) = 0.31383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
7.6964 3.3731 2.4999 2.4999 1.6791 1.3278 1.3278 1.0759 1.0759 1.1837
1.1837 0.9953 0.9953 0.8589 0.8589 0.8662 0.8662 0.3651 0.3726 0.7366
0.7366 0.7820 0.7820 0.5939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.41542522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89113089
PAW double counting = 34685.16376671 -34015.57823375
entropy T*S EENTRO = -0.04522649
eigenvalues EBANDS = -2589.27551284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46036707 eV
energy without entropy = -445.41514058 energy(sigma->0) = -445.44529158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9077507E-05 (-0.5457018E-07)
number of electron 326.0000088 magnetization
augmentation part 9.1975618 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23582.91725943
-Hartree energ DENC = -38281.38597002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89073482
PAW double counting = 34684.98073232 -34015.39515000
entropy T*S EENTRO = -0.04520851
eigenvalues EBANDS = -2589.30464839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46037615 eV
energy without entropy = -445.41516764 energy(sigma->0) = -445.44530665
--------------------------------------------------------------------------------------------------------
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 -89.7597 2 -89.7810 3 -89.7558 4 -89.7535 5 -89.9254
6 -89.9190 7 -89.6161 8 -90.1011 9 -89.6183 10 -90.0922
11 -90.3805 12 -89.7235 13 -89.7566 14 -89.7384 15 -89.8118
16 -89.8496 17 -89.8168 18 -89.7424 19 -90.0937 20 -89.7509
21 -90.1037 22 -89.7519 23 -89.8072 24 -89.7608 25 -89.7560
26 -89.9594 27 -89.9058 28 -89.5878 29 -90.1066 30 -89.6095
31 -90.0942 32 -89.7380 33 -89.7601 34 -89.7338 35 -89.8075
36 -89.7997 37 -89.9883 38 -89.7582 39 -90.0877 40 -89.7747
41 -90.1017 42 -90.5177 43 -76.3219 44 -76.6642 45 -76.8888
46 -76.8860 47 -76.6286 48 -76.4063 49 -76.8849 50 -76.8890
51 -76.4578 52 -76.6603 53 -76.8784 54 -76.8861 55 -76.6641
56 -76.5872 57 -76.8900 58 -76.8811 59 -39.8559 60 -40.1929
61 -40.2205 62 -39.8442 63 -40.2342 64 -40.2240 65 -40.1952
66 -40.2108 67 -39.7961 68 -40.2028 69 -40.2200 70 -39.8302
71 -40.2204 72 -40.1887 73 -38.1612 74 -69.0459 75 -80.8029
76 -79.9328 77 -80.6206 78 -80.1175 79 -78.1768 80 -80.0237
E-fermi : -0.7876 XC(G=0): -5.5318 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1525 2.00000
2 -24.6380 2.00000
3 -24.5525 2.00000
4 -23.8848 2.00000
5 -23.4305 2.00000
6 -22.4890 2.00000
7 -21.6233 2.00000
8 -21.5798 2.00000
9 -21.4786 2.00000
10 -21.0943 2.00000
11 -21.0919 2.00000
12 -21.0910 2.00000
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14 -20.8949 2.00000
15 -20.8794 2.00000
16 -20.7637 2.00000
17 -20.6828 2.00000
18 -20.6550 2.00000
19 -20.6179 2.00000
20 -20.5944 2.00000
21 -20.3551 2.00000
22 -20.3027 2.00000
23 -15.5255 2.00000
24 -12.2644 2.00000
25 -11.5827 2.00000
26 -11.2658 2.00000
27 -11.1907 2.00000
28 -10.8549 2.00000
29 -10.8135 2.00000
30 -10.6373 2.00000
31 -10.5177 2.00000
32 -10.3242 2.00000
33 -10.3073 2.00000
34 -10.2043 2.00000
35 -10.1976 2.00000
36 -10.0987 2.00000
37 -10.0679 2.00000
38 -9.9780 2.00000
39 -9.9556 2.00000
40 -9.9346 2.00000
41 -9.6229 2.00000
42 -9.5586 2.00000
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48 -9.0697 2.00000
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50 -8.7592 2.00000
51 -8.7383 2.00000
52 -8.6145 2.00000
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55 -8.2637 2.00000
56 -8.0212 2.00000
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60 -7.6905 2.00000
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62 -7.5443 2.00000
63 -7.4927 2.00000
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66 -7.0141 2.00000
67 -6.9279 2.00000
68 -6.8644 2.00000
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70 -6.8148 2.00000
71 -6.7718 2.00000
72 -6.7326 2.00000
73 -6.6763 2.00000
74 -6.6265 2.00000
75 -6.5244 2.00000
76 -6.4361 2.00000
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78 -6.2437 2.00000
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80 -6.1358 2.00000
81 -5.8779 2.00000
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84 -5.6726 2.00000
85 -5.6666 2.00000
86 -5.6233 2.00000
87 -5.6179 2.00000
88 -5.5216 2.00000
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90 -5.4063 2.00000
91 -5.3900 2.00000
92 -5.2239 2.00000
93 -5.0909 2.00000
94 -5.0538 2.00000
95 -4.9753 2.00000
96 -4.9344 2.00000
97 -4.9223 2.00000
98 -4.9077 2.00000
99 -4.9046 2.00000
100 -4.8535 2.00000
101 -4.7235 2.00000
102 -4.6850 2.00000
103 -4.6429 2.00000
104 -4.6195 2.00000
105 -4.5961 2.00000
106 -4.5440 2.00000
107 -4.5385 2.00000
108 -4.5316 2.00000
109 -4.4743 2.00000
110 -4.4421 2.00000
111 -4.3787 2.00000
112 -4.3467 2.00000
113 -4.3388 2.00000
114 -4.2839 2.00000
115 -4.2533 2.00000
116 -4.1292 2.00000
117 -4.1232 2.00000
118 -4.0426 2.00000
119 -4.0270 2.00000
120 -4.0083 2.00000
121 -3.9992 2.00000
122 -3.9929 2.00000
123 -3.9364 2.00000
124 -3.8111 2.00000
125 -3.6787 2.00000
126 -3.6259 2.00000
127 -3.6125 2.00000
128 -3.6018 2.00000
129 -3.5165 2.00000
130 -3.4863 2.00000
131 -3.4437 2.00000
132 -3.4040 2.00000
133 -3.3801 2.00000
134 -3.3503 2.00000
135 -3.2999 2.00000
136 -3.0952 2.00000
137 -3.0604 2.00000
138 -2.5561 2.00000
139 -2.5351 2.00000
140 -2.4984 2.00000
141 -2.3702 2.00000
142 -2.3503 2.00000
143 -2.3432 2.00000
144 -2.2862 2.00000
145 -2.2441 2.00000
146 -2.2359 2.00000
147 -2.2302 2.00000
148 -2.1962 2.00000
149 -2.1502 2.00000
150 -2.1455 2.00000
151 -2.1232 2.00000
152 -2.0744 2.00000
153 -1.9763 2.00000
154 -1.9515 2.00000
155 -1.8702 2.00000
156 -1.8558 2.00000
157 -1.7074 2.00000
158 -1.6555 2.00000
159 -1.5435 2.00000
160 -1.3536 2.00047
161 -1.0753 2.06058
162 -0.8674 1.61901
163 -0.7465 0.66012
164 -0.5505 -0.07042
165 0.4038 -0.00000
166 0.7252 -0.00000
167 0.7293 -0.00000
168 0.7947 -0.00000
169 0.7999 -0.00000
170 0.8079 -0.00000
171 0.9844 -0.00000
172 1.0062 -0.00000
173 1.0467 -0.00000
174 1.0839 -0.00000
175 1.1377 -0.00000
176 1.2936 -0.00000
177 1.3128 -0.00000
178 1.4610 -0.00000
179 1.6641 -0.00000
180 1.6825 -0.00000
181 1.7951 -0.00000
182 1.8034 -0.00000
183 2.1606 -0.00000
184 2.1719 -0.00000
185 2.2347 -0.00000
186 2.3141 -0.00000
187 2.3472 -0.00000
188 2.3782 -0.00000
189 2.4915 -0.00000
190 2.5341 -0.00000
191 2.5589 -0.00000
192 2.5829 -0.00000
193 2.6083 -0.00000
194 2.6578 -0.00000
195 2.6705 -0.00000
196 2.9022 -0.00000
197 2.9103 -0.00000
198 2.9613 -0.00000
199 3.0726 -0.00000
200 3.2121 -0.00000
201 3.2563 -0.00000
202 3.2793 -0.00000
203 3.2869 -0.00000
204 3.3122 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1514 2.00000
2 -24.6371 2.00000
3 -24.5532 2.00000
4 -23.8838 2.00000
5 -23.4299 2.00000
6 -22.4880 2.00000
7 -21.4664 2.00000
8 -21.4648 2.00000
9 -21.4330 2.00000
10 -21.4316 2.00000
11 -21.3130 2.00000
12 -21.2951 2.00000
13 -20.7748 2.00000
14 -20.7735 2.00000
15 -20.7573 2.00000
16 -20.7357 2.00000
17 -20.7329 2.00000
18 -20.6934 2.00000
19 -20.6160 2.00000
20 -20.4883 2.00000
21 -20.4770 2.00000
22 -20.3321 2.00000
23 -15.5246 2.00000
24 -11.7368 2.00000
25 -11.7294 2.00000
26 -11.1101 2.00000
27 -11.0907 2.00000
28 -10.8774 2.00000
29 -10.8437 2.00000
30 -10.7327 2.00000
31 -10.7186 2.00000
32 -10.6351 2.00000
33 -10.5291 2.00000
34 -10.4362 2.00000
35 -10.4133 2.00000
36 -10.2488 2.00000
37 -10.2035 2.00000
38 -10.1866 2.00000
39 -10.1462 2.00000
40 -9.6477 2.00000
41 -9.6102 2.00000
42 -9.5735 2.00000
43 -9.4820 2.00000
44 -9.4599 2.00000
45 -9.3336 2.00000
46 -9.3045 2.00000
47 -9.3001 2.00000
48 -9.2284 2.00000
49 -9.1670 2.00000
50 -8.6178 2.00000
51 -8.5703 2.00000
52 -8.5436 2.00000
53 -8.3627 2.00000
54 -8.3539 2.00000
55 -8.2746 2.00000
56 -8.1869 2.00000
57 -7.9628 2.00000
58 -7.7726 2.00000
59 -7.6530 2.00000
60 -7.4500 2.00000
61 -7.4423 2.00000
62 -7.3696 2.00000
63 -7.3382 2.00000
64 -7.2717 2.00000
65 -7.1250 2.00000
66 -7.0932 2.00000
67 -6.8267 2.00000
68 -6.7817 2.00000
69 -6.7303 2.00000
70 -6.6251 2.00000
71 -6.5545 2.00000
72 -6.4972 2.00000
73 -6.3979 2.00000
74 -6.2862 2.00000
75 -6.2597 2.00000
76 -5.9945 2.00000
77 -5.9276 2.00000
78 -5.8817 2.00000
79 -5.8385 2.00000
80 -5.7897 2.00000
81 -5.7732 2.00000
82 -5.7272 2.00000
83 -5.7228 2.00000
84 -5.6181 2.00000
85 -5.5881 2.00000
86 -5.5206 2.00000
87 -5.3832 2.00000
88 -5.3725 2.00000
89 -5.3336 2.00000
90 -5.2969 2.00000
91 -5.2806 2.00000
92 -5.2697 2.00000
93 -5.2263 2.00000
94 -5.1121 2.00000
95 -5.1104 2.00000
96 -5.0776 2.00000
97 -5.0183 2.00000
98 -4.9148 2.00000
99 -4.9022 2.00000
100 -4.8740 2.00000
101 -4.8581 2.00000
102 -4.8192 2.00000
103 -4.8069 2.00000
104 -4.7784 2.00000
105 -4.6946 2.00000
106 -4.6220 2.00000
107 -4.5932 2.00000
108 -4.5739 2.00000
109 -4.5090 2.00000
110 -4.4299 2.00000
111 -4.4197 2.00000
112 -4.4063 2.00000
113 -4.3161 2.00000
114 -4.2815 2.00000
115 -4.2774 2.00000
116 -4.2118 2.00000
117 -4.1774 2.00000
118 -4.1223 2.00000
119 -4.1124 2.00000
120 -4.0932 2.00000
121 -4.0029 2.00000
122 -3.9674 2.00000
123 -3.9180 2.00000
124 -3.8638 2.00000
125 -3.8186 2.00000
126 -3.7829 2.00000
127 -3.7573 2.00000
128 -3.7167 2.00000
129 -3.7094 2.00000
130 -3.5725 2.00000
131 -3.5446 2.00000
132 -3.4597 2.00000
133 -3.3130 2.00000
134 -3.2974 2.00000
135 -3.2669 2.00000
136 -3.2385 2.00000
137 -3.1608 2.00000
138 -3.1449 2.00000
139 -3.0067 2.00000
140 -2.9859 2.00000
141 -2.9646 2.00000
142 -2.9243 2.00000
143 -2.8058 2.00000
144 -2.7899 2.00000
145 -2.5689 2.00000
146 -2.5261 2.00000
147 -2.3535 2.00000
148 -2.3420 2.00000
149 -2.3124 2.00000
150 -2.2388 2.00000
151 -2.2342 2.00000
152 -2.1264 2.00000
153 -2.1162 2.00000
154 -2.0587 2.00000
155 -2.0359 2.00000
156 -1.9444 2.00000
157 -1.9379 2.00000
158 -1.8252 2.00000
159 -1.8130 2.00000
160 -1.7575 2.00000
161 -1.7212 2.00000
162 -1.6014 2.00000
163 -1.5961 2.00000
164 -0.7501 0.68856
165 0.4681 -0.00000
166 0.4831 -0.00000
167 0.9439 -0.00000
168 0.9463 -0.00000
169 1.6079 -0.00000
170 1.6509 -0.00000
171 1.7132 -0.00000
172 1.7197 -0.00000
173 1.7334 -0.00000
174 1.7532 -0.00000
175 1.8767 -0.00000
176 1.8963 -0.00000
177 2.0804 -0.00000
178 2.0996 -0.00000
179 2.2799 -0.00000
180 2.2961 -0.00000
181 2.3422 -0.00000
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183 2.4578 -0.00000
184 2.4668 -0.00000
185 2.4717 -0.00000
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190 2.7035 -0.00000
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200 3.6017 -0.00000
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202 3.6264 -0.00000
203 3.7148 -0.00000
204 3.7716 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1521 2.00000
2 -24.6376 2.00000
3 -24.5521 2.00000
4 -23.8843 2.00000
5 -23.4300 2.00000
6 -22.4885 2.00000
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120 -4.0048 2.00000
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128 -3.4559 2.00000
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130 -3.3368 2.00000
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135 -3.0655 2.00000
136 -3.0374 2.00000
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138 -2.8474 2.00000
139 -2.7348 2.00000
140 -2.6877 2.00000
141 -2.6082 2.00000
142 -2.5829 2.00000
143 -2.5741 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
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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 29729.18741-35417.60563 29271.26960 94.48117 38.35399 82.44415
Hartree 34119.45588-29063.03588 33224.89049 36.43481 46.89118 64.38883
E(xc) -1328.07667 -1329.75984 -1327.58839 0.25622 -0.06153 -0.02686
Local -68103.11896 60213.26383-66722.88128 -132.42111 -91.02378 -151.55570
n-local 893.44770 906.77416 909.55869 -0.80413 -0.18393 1.98443
augment -23.27526 -20.34161 -24.02704 -0.16959 0.18158 1.03466
Kinetic 4562.55545 4547.07954 4507.40911 0.37088 5.08891 1.08062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2677959 -19.0687812 -16.8121621 -1.8517528 -0.7535759 -0.6498705
in kB -4.0127814 -14.5257813 -12.8067854 -1.4105860 -0.5740418 -0.4950435
external PRESSURE = -10.4484494 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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0.401E+02 -.838E+02 0.321E+02 -.452E+02 0.847E+02 -.366E+02 0.507E+01 -.826E+00 0.449E+01 -.124E-04 -.240E-03 -.657E-05
-.412E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.791E+00 -.468E+01 -.706E-04 0.211E-03 -.807E-04
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.855E+00 0.471E+01 -.596E-04 0.792E-04 0.420E-04
0.431E+02 -.864E+02 -.276E+02 -.484E+02 0.876E+02 0.319E+02 0.524E+01 -.118E+01 -.436E+01 0.296E-04 -.229E-03 -.116E-04
0.522E+02 -.105E+03 0.152E+02 -.577E+02 0.109E+03 -.197E+02 0.547E+01 -.445E+01 0.442E+01 -.170E-03 -.191E-03 -.612E-04
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.854E+00 -.471E+01 -.659E-04 0.843E-04 -.204E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.868E+00 0.465E+01 -.469E-04 0.211E-03 0.375E-04
-.297E+02 -.126E+03 0.323E+02 0.343E+02 0.132E+03 -.336E+02 -.459E+01 -.652E+01 0.125E+01 0.787E-04 -.190E-03 -.499E-04
0.369E+02 -.815E+02 0.300E+02 -.420E+02 0.823E+02 -.344E+02 0.510E+01 -.830E+00 0.434E+01 -.358E-04 -.224E-03 -.204E-04
-.413E+02 0.110E+03 -.309E+02 0.466E+02 -.111E+03 0.355E+02 -.528E+01 0.865E+00 -.467E+01 -.586E-04 0.207E-03 -.715E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.529E+01 0.853E+00 0.471E+01 -.619E-04 0.779E-04 0.396E-04
0.345E+02 -.854E+02 -.320E+02 -.395E+02 0.864E+02 0.365E+02 0.504E+01 -.990E+00 -.445E+01 0.190E-04 -.242E-03 -.266E-04
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.838E+00 -.471E+01 -.568E-04 0.800E-04 -.155E-04
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.526E+01 0.826E+00 0.466E+01 -.555E-04 0.211E-03 0.397E-04
0.507E+01 -.493E+02 -.538E+01 -.494E+01 0.419E+02 0.503E+01 -.142E+00 0.745E+01 0.372E+00 -.421E-04 0.384E-03 0.347E-04
0.631E+02 -.566E+03 -.103E+03 -.704E+02 0.579E+03 0.106E+03 0.714E+01 -.136E+02 -.271E+01 -.275E-03 -.661E-03 0.771E-04
-.225E+03 -.796E+03 -.718E+02 0.268E+03 0.812E+03 0.620E+02 -.434E+02 -.162E+02 0.989E+01 0.608E-03 -.138E-02 0.371E-03
0.876E+02 -.814E+03 0.360E+03 -.969E+02 0.829E+03 -.403E+03 0.913E+01 -.148E+02 0.425E+02 -.386E-03 -.122E-02 -.283E-03
0.428E+02 -.800E+03 -.331E+03 -.550E+02 0.817E+03 0.375E+03 0.124E+02 -.170E+02 -.434E+02 0.400E-03 -.132E-02 0.655E-03
0.211E+03 -.743E+03 -.112E+02 -.245E+03 0.751E+03 0.232E+02 0.334E+02 -.766E+01 -.120E+02 -.714E-03 -.139E-02 -.641E-03
0.224E+02 -.814E+03 -.392E+02 -.234E+02 0.863E+03 0.417E+02 0.100E+01 -.489E+02 -.244E+01 -.124E-03 0.658E-03 0.309E-04
-.237E+03 -.791E+03 0.249E+03 0.260E+03 0.801E+03 -.257E+03 -.238E+02 -.110E+02 0.852E+01 0.552E-03 -.123E-02 -.210E-02
-----------------------------------------------------------------------------------------------
-.635E+02 0.593E+02 0.299E+02 0.114E-12 0.273E-11 0.000E+00 0.635E+02 -.593E+02 -.299E+02 -.138E-02 -.253E-01 -.240E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50756 7.78959 0.68355 -0.000646 0.014340 0.008964
6.51111 9.75668 4.82078 0.003118 -0.000695 0.004562
0.76066 7.78550 2.09249 -0.002633 0.010722 0.004749
0.76267 9.71464 3.44914 -0.009142 -0.002246 0.007091
6.57329 13.69887 4.74753 0.004408 -0.010875 -0.014003
0.80205 13.62948 3.33237 0.079714 -0.004618 0.025865
6.52684 11.62422 0.70358 0.005471 0.001077 -0.028990
6.47836 5.81640 4.79245 0.000782 -0.002094 -0.005439
0.77010 11.62176 2.10273 0.007224 -0.019951 -0.014938
0.73019 5.79796 3.40258 0.000136 0.007183 0.002829
2.64150 16.75577 5.60476 0.223385 0.109112 -0.012332
6.50955 7.79839 6.12201 0.001862 0.000877 0.004714
6.51630 9.72881 10.17508 -0.000043 -0.008892 -0.011881
0.76347 7.82679 7.52212 0.000625 -0.013248 -0.015953
0.76774 9.81519 8.79790 -0.000335 -0.034630 0.025610
6.51754 13.62156 10.28372 0.050539 0.005681 -0.015436
0.79976 13.74158 8.95948 -0.029507 -0.285960 0.058760
6.52113 11.74878 6.09943 -0.006472 -0.005804 0.011599
6.47867 5.79747 10.21573 0.002101 0.012183 -0.000121
0.76674 11.82022 7.51539 -0.003482 -0.021509 0.029316
0.73306 5.82657 8.83040 -0.000021 0.001692 0.008367
2.67478 7.78674 0.68247 0.004632 0.004785 0.010812
2.67685 9.78293 4.82182 0.009618 -0.006826 -0.024018
4.58966 7.79387 2.09323 0.008419 0.004701 -0.000519
4.59516 9.72390 3.45140 0.021651 -0.011103 -0.000236
2.73957 13.72298 4.70178 0.006598 -0.084414 -0.035568
4.66732 13.64044 3.33528 -0.054893 0.015202 0.062503
2.69619 11.60361 0.73788 0.017956 -0.023209 -0.002869
2.64601 5.82031 4.79057 0.003030 -0.000907 -0.008562
4.62412 11.62960 2.10087 0.018899 0.005689 0.022093
4.56227 5.80447 3.40279 0.003184 0.009940 0.001118
2.67387 7.81134 6.11334 0.004626 -0.013764 0.017701
2.67916 9.72743 10.18198 0.010918 -0.004111 -0.013316
4.58886 7.80721 7.51569 0.006081 0.003390 -0.003894
4.59493 9.78186 8.80475 0.010646 -0.010381 0.023247
2.69358 13.58235 10.33020 0.036549 0.013483 -0.004058
4.58536 13.66939 8.93279 0.038953 0.054810 -0.018915
2.67826 11.78029 6.10087 0.009048 0.077296 -0.025087
2.64772 5.79605 10.21712 0.001905 -0.002649 -0.003093
4.59747 11.76456 7.50096 0.004392 0.018081 0.021034
4.56214 5.81427 8.82870 0.001987 -0.000434 0.006159
4.56852 16.71480 8.06879 -0.180864 -0.017532 0.029250
2.81419 15.09970 5.57267 0.049799 0.197825 -0.009162
0.84856 14.93751 2.28354 -0.019290 -0.010919 -0.020080
2.56385 4.51832 5.86105 -0.001953 0.013569 0.013948
0.64588 4.48785 2.34183 0.003233 0.007256 -0.002487
2.79704 14.90942 0.51732 0.012810 0.008583 0.051537
1.08498 15.21849 8.30640 -0.040416 0.017182 -0.042983
2.56202 4.48979 0.44455 0.000832 -0.003333 0.005114
0.64794 4.54022 7.74138 0.001569 0.008170 -0.006044
6.61405 14.98886 5.78029 0.060653 -0.014820 0.035153
4.71308 14.96106 2.30181 0.016364 -0.014083 -0.029411
6.39363 4.51465 5.86313 0.002537 0.001598 0.006464
4.47950 4.49566 2.34024 0.002057 0.008121 -0.002267
6.59527 14.94263 0.48308 -0.004394 0.023446 0.020509
4.57518 15.07845 8.07712 0.015852 0.076866 0.034931
6.39456 4.49033 0.44255 0.005426 0.006081 0.000401
4.47954 4.52418 7.74439 0.002735 0.001779 -0.003627
0.08458 15.02320 1.62743 -0.022805 0.031261 -0.014906
7.15318 4.43475 6.51664 0.000895 -0.005464 -0.000419
1.40350 4.39964 1.68855 0.000873 -0.001821 0.004116
2.01956 15.04533 1.14550 -0.004514 0.016123 0.020216
0.42144 15.71289 7.79296 -0.018558 0.164105 -0.128474
7.15247 4.40216 1.09547 -0.001543 -0.004800 -0.002013
1.40961 4.44892 7.09162 0.000037 0.003189 0.002833
7.18429 15.76689 5.59988 -0.003221 0.093865 0.001620
3.93603 15.04745 1.65709 0.012066 0.016166 0.002360
3.32375 4.42816 6.51240 0.001225 0.007166 -0.001114
5.23736 4.40770 1.68707 -0.002555 -0.004259 0.004628
5.83231 15.05301 1.13813 0.003837 0.016645 0.004738
3.32027 4.40381 1.09740 -0.001336 -0.005502 -0.001710
5.24002 4.43900 7.09222 0.001191 -0.005981 0.002871
3.31560 19.12127 7.15159 -0.012972 0.057023 0.020403
3.40420 17.41276 7.02605 -0.207607 0.166172 0.176720
6.05939 17.19210 7.75452 -0.049557 -0.024859 0.041252
2.30746 17.23570 4.10578 -0.111805 0.068346 -0.115635
4.18321 17.23365 9.52498 0.110294 -0.062882 0.191445
1.05935 16.89416 6.12607 0.122879 -0.069149 -0.097569
3.29538 20.08760 7.20082 -0.015428 0.012515 0.014798
4.36771 17.38460 5.30471 -0.219631 -0.579572 -0.305265
-----------------------------------------------------------------------------------
total drift: 0.048566 0.019843 0.046378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4603761518 eV
energy without entropy= -445.4151676368 energy(sigma->0) = -445.44530665
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.928 0.061 1.712
3 0.724 0.925 0.057 1.706
4 0.723 0.933 0.062 1.718
5 0.706 0.921 0.164 1.792
6 0.711 0.922 0.153 1.786
7 0.726 0.938 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.148 1.771
11 0.597 0.895 0.464 1.955
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.703
16 0.711 0.926 0.152 1.789
17 0.706 0.929 0.171 1.807
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.149 1.771
20 0.727 0.912 0.054 1.694
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.923 0.056 1.704
25 0.723 0.932 0.062 1.717
26 0.704 0.916 0.176 1.796
27 0.713 0.919 0.152 1.784
28 0.726 0.944 0.060 1.730
29 0.706 0.914 0.148 1.769
30 0.726 0.940 0.059 1.725
31 0.706 0.916 0.148 1.770
32 0.725 0.924 0.057 1.706
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.710 0.935 0.154 1.799
37 0.704 0.918 0.167 1.789
38 0.726 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.954 0.487 2.069
43 1.237 2.968 0.005 4.210
44 1.248 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.194
48 1.247 2.944 0.010 4.202
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.248 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.971 0.005 4.212
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.007 0.001 0.143
74 1.030 2.019 0.007 3.056
75 1.474 3.749 0.006 5.229
76 1.474 3.753 0.006 5.232
77 1.475 3.748 0.006 5.229
78 1.471 3.751 0.004 5.225
79 1.471 3.747 0.007 5.224
80 1.490 3.654 0.003 5.147
--------------------------------------------------
tot 61.83 110.33 5.01 177.18
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 784.878
User time (sec): 783.111
System time (sec): 1.768
Elapsed time (sec): 784.946
Maximum memory used (kb): 1579520.
Average memory used (kb): N/A
Minor page faults: 177293
Major page faults: 0
Voluntary context switches: 8791