iterations/neb0_image04_iter68_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 23:24:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 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 0.337 0.658 0.521- 76 1.58 78 1.62 43 1.64 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.41
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.39
27 0.607 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 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 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.599 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.564- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.605 0.660 0.738- 77 1.59 75 1.60 56 1.64 74 1.71
43 0.353 0.594 0.520- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.123 0.599 0.752- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.528- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.026 0.622 0.738- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.937 0.623 0.517- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.433 0.747 0.656- 79 0.98
74 0.472 0.686 0.627- 11 1.70 42 1.71
75 0.806 0.675 0.719- 42 1.60
76 0.365 0.679 0.385- 11 1.58
77 0.557 0.680 0.873- 42 1.59
78 0.132 0.669 0.547- 11 1.62
79 0.418 0.784 0.674- 73 0.98
80 0.585 0.741 0.523-
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)
0.848414780 0.307240000 0.063019600
0.848546160 0.385317390 0.444929490
0.098425370 0.307079970 0.193235950
0.098333130 0.383381030 0.318102150
0.856277880 0.541021660 0.436860920
0.102918190 0.537315860 0.306990740
0.850092550 0.458880550 0.064447390
0.845270780 0.229287690 0.442177200
0.099195090 0.458367890 0.192476970
0.095168850 0.228546160 0.314025430
0.336683020 0.658195720 0.521176390
0.848942080 0.307714520 0.564573110
0.849378810 0.383930180 0.938955600
0.099062910 0.308276330 0.693776070
0.099281090 0.386403100 0.812173210
0.851184080 0.537876800 0.949340260
0.101711590 0.541688470 0.824733230
0.849929710 0.464039320 0.562803070
0.845188960 0.228473480 0.942566590
0.098917340 0.465112750 0.693393790
0.095317130 0.229437100 0.814690950
0.348297880 0.306994550 0.063021440
0.348824140 0.385321580 0.444359490
0.598266280 0.307205170 0.193289990
0.599055130 0.383616660 0.317873530
0.353637670 0.539894920 0.434054550
0.606749530 0.538176450 0.308602830
0.350816610 0.458001920 0.067052890
0.345210070 0.229282230 0.442018050
0.602060090 0.458905750 0.193318570
0.595217390 0.228598240 0.314039310
0.348649740 0.307779760 0.564109720
0.349045590 0.383609300 0.939276430
0.598579780 0.307922480 0.693407200
0.599186150 0.385817620 0.812354880
0.350870780 0.536735630 0.952264330
0.598686880 0.540169350 0.823870410
0.348912600 0.463646130 0.563538230
0.345105730 0.228383450 0.942690250
0.599573340 0.464191700 0.692624260
0.595058870 0.229252820 0.814718400
0.604718400 0.659934220 0.738134430
0.353336140 0.593740080 0.519769510
0.110751080 0.589755650 0.211889390
0.334147880 0.178052080 0.541182410
0.083867790 0.176892680 0.216010760
0.362942420 0.588907990 0.047783640
0.123489070 0.598691300 0.752284090
0.333998740 0.176865510 0.041063210
0.084199340 0.178549950 0.714576410
0.854414010 0.593509960 0.527517850
0.614372050 0.590042620 0.212003550
0.834043370 0.178071140 0.541386080
0.584160090 0.176945500 0.215990510
0.861782400 0.590165820 0.044759530
0.593112290 0.595375700 0.742755580
0.834040620 0.176936700 0.040944340
0.584145340 0.178308230 0.714751350
0.011104570 0.593488700 0.151452780
0.933277370 0.174665680 0.601520480
0.182839630 0.173249660 0.155886120
0.262125670 0.593927130 0.106520270
0.025559120 0.622393770 0.737505150
0.932994210 0.173336310 0.101125090
0.183565060 0.174917560 0.654624270
0.937279330 0.622709540 0.517125480
0.513093800 0.594084780 0.152857830
0.433387580 0.174469150 0.601222840
0.683081420 0.173385710 0.155777940
0.761615760 0.594242040 0.104749150
0.432985560 0.173327850 0.101224430
0.683470140 0.174803850 0.654702800
0.432607520 0.746802170 0.655982380
0.472419410 0.685876860 0.626633270
0.805700180 0.674616510 0.719200240
0.365435330 0.678668520 0.384733380
0.557224370 0.679808360 0.873406990
0.131848760 0.668765890 0.546950060
0.417592640 0.784464250 0.673905420
0.585270420 0.740593180 0.523409570
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)
0.84841478 0.30724000 0.06301960
0.84854616 0.38531739 0.44492949
0.09842537 0.30707997 0.19323595
0.09833313 0.38338103 0.31810215
0.85627788 0.54102166 0.43686092
0.10291819 0.53731586 0.30699074
0.85009255 0.45888055 0.06444739
0.84527078 0.22928769 0.44217720
0.09919509 0.45836789 0.19247697
0.09516885 0.22854616 0.31402543
0.33668302 0.65819572 0.52117639
0.84894208 0.30771452 0.56457311
0.84937881 0.38393018 0.93895560
0.09906291 0.30827633 0.69377607
0.09928109 0.38640310 0.81217321
0.85118408 0.53787680 0.94934026
0.10171159 0.54168847 0.82473323
0.84992971 0.46403932 0.56280307
0.84518896 0.22847348 0.94256659
0.09891734 0.46511275 0.69339379
0.09531713 0.22943710 0.81469095
0.34829788 0.30699455 0.06302144
0.34882414 0.38532158 0.44435949
0.59826628 0.30720517 0.19328999
0.59905513 0.38361666 0.31787353
0.35363767 0.53989492 0.43405455
0.60674953 0.53817645 0.30860283
0.35081661 0.45800192 0.06705289
0.34521007 0.22928223 0.44201805
0.60206009 0.45890575 0.19331857
0.59521739 0.22859824 0.31403931
0.34864974 0.30777976 0.56410972
0.34904559 0.38360930 0.93927643
0.59857978 0.30792248 0.69340720
0.59918615 0.38581762 0.81235488
0.35087078 0.53673563 0.95226433
0.59868688 0.54016935 0.82387041
0.34891260 0.46364613 0.56353823
0.34510573 0.22838345 0.94269025
0.59957334 0.46419170 0.69262426
0.59505887 0.22925282 0.81471840
0.60471840 0.65993422 0.73813443
0.35333614 0.59374008 0.51976951
0.11075108 0.58975565 0.21188939
0.33414788 0.17805208 0.54118241
0.08386779 0.17689268 0.21601076
0.36294242 0.58890799 0.04778364
0.12348907 0.59869130 0.75228409
0.33399874 0.17686551 0.04106321
0.08419934 0.17854995 0.71457641
0.85441401 0.59350996 0.52751785
0.61437205 0.59004262 0.21200355
0.83404337 0.17807114 0.54138608
0.58416009 0.17694550 0.21599051
0.86178240 0.59016582 0.04475953
0.59311229 0.59537570 0.74275558
0.83404062 0.17693670 0.04094434
0.58414534 0.17830823 0.71475135
0.01110457 0.59348870 0.15145278
0.93327737 0.17466568 0.60152048
0.18283963 0.17324966 0.15588612
0.26212567 0.59392713 0.10652027
0.02555912 0.62239377 0.73750515
0.93299421 0.17333631 0.10112509
0.18356506 0.17491756 0.65462427
0.93727933 0.62270954 0.51712548
0.51309380 0.59408478 0.15285783
0.43338758 0.17446915 0.60122284
0.68308142 0.17338571 0.15577794
0.76161576 0.59424204 0.10474915
0.43298556 0.17332785 0.10122443
0.68347014 0.17480385 0.65470280
0.43260752 0.74680217 0.65598238
0.47241941 0.68587686 0.62663327
0.80570018 0.67461651 0.71920024
0.36543533 0.67866852 0.38473338
0.55722437 0.67980836 0.87340699
0.13184876 0.66876589 0.54695006
0.41759264 0.78446425 0.67390542
0.58527042 0.74059318 0.52340957
position of ions in cartesian coordinates (Angst):
6.50148730 7.78122169 0.68295979
6.50249408 9.75862528 4.82181656
0.75424345 7.77716874 2.09414823
0.75353661 9.70958464 3.44735571
6.56174302 13.70202277 4.73437537
0.78867238 13.60816893 3.32693847
6.51434422 11.62170059 0.69843312
6.47739451 5.80698589 4.79198928
0.76014189 11.60871686 2.08592297
0.72928841 5.78820576 3.40317523
2.58003565 16.66959644 5.64812404
6.50552805 7.79323948 6.11842558
6.50887476 9.72349252 10.17570597
0.75912899 7.80746799 7.51863165
0.76080092 9.78612219 8.80173224
6.52270872 13.62237541 10.28824723
0.77942609 13.71891053 8.93784844
6.51309636 11.75235263 6.09924320
6.47676752 5.78636505 10.21483920
0.75801347 11.77953853 7.51448878
0.73042470 5.81076988 8.82901764
2.66904148 7.77500537 0.68297973
2.67307427 9.75873140 4.81563933
4.58457433 7.78033958 2.09473388
4.59061937 9.71555225 3.44487809
2.70996083 13.67348672 4.70396201
4.64958232 13.62996441 3.34440911
2.68834276 11.59944823 0.72666960
2.64537929 5.80684761 4.79026453
4.61364668 11.62233881 2.09504361
4.56121038 5.78952475 3.40332565
2.67173782 7.79489176 6.11340370
2.67477126 9.71536585 10.17918288
4.58697671 7.79850631 7.51463411
4.59162339 9.77129421 8.80370105
2.68875787 13.59347391 10.31993613
4.58779743 13.68043699 8.92849784
2.67375215 11.74239462 6.10721032
2.64457972 5.78408493 10.21617934
4.59459046 11.75621183 7.50614919
4.55999563 5.80610277 8.82931513
4.63401757 16.71362604 7.99935473
2.70765017 15.03718001 5.63287732
0.84869660 14.93626954 2.29630041
2.56060862 4.50938259 5.86493448
0.64268726 4.48001939 2.34096477
2.78126406 14.91480154 0.51784373
0.94630909 15.16257560 8.15269828
2.55946574 4.47933128 0.44501268
0.64522796 4.52199174 7.74405035
6.54746000 15.03135195 5.71684810
4.70799446 14.94353740 2.29753759
6.39135775 4.50986531 5.86714171
4.47647719 4.48135712 2.34074531
6.60392471 14.94665759 0.48507066
4.54507879 15.07860405 8.04943534
6.39133668 4.48113425 0.44372446
4.47636415 4.51586989 7.74594622
0.08509543 15.03081351 1.64133315
7.15179781 4.42361794 6.51883384
1.40111837 4.38775554 1.68937841
2.00869522 15.04191728 1.15438786
0.19586209 15.76286910 7.99253506
7.14962793 4.38995005 1.09591889
1.40667741 4.42999711 7.09433342
7.18246523 15.77086635 5.60422328
3.93188910 15.04590996 1.65656005
3.32109236 4.41864059 6.51560824
5.23452123 4.39120117 1.68820604
5.83633773 15.04989275 1.13519377
3.31801164 4.38973579 1.09699547
5.23750003 4.42711727 7.09518447
3.31511469 18.91366112 7.10905161
3.62019718 17.37065453 6.79098767
6.17416105 17.08547266 7.79415999
2.80036748 17.18809467 4.16945567
4.27006607 17.21696249 9.46533864
1.01037023 16.93729868 5.92744001
3.20005416 19.86749849 7.30328825
4.48498576 18.75641100 5.67232560
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2349
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091730E+04 (-0.1161043E+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 = 22820.57687689
-Hartree energ DENC = -36999.85629526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76242736
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00268876
eigenvalues EBANDS = -538.84316526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.72988539 eV
energy without entropy = 2091.72719663 energy(sigma->0) = 2091.72898913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2230083E+04 (-0.2140566E+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 = 22820.57687689
-Hartree energ DENC = -36999.85629526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76242736
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00365020
eigenvalues EBANDS = -2768.92748391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.35347182 eV
energy without entropy = -138.35712202 energy(sigma->0) = -138.35468856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3261674E+03 (-0.3216029E+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 = 22820.57687689
-Hartree energ DENC = -36999.85629526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76242736
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02913962
eigenvalues EBANDS = -3095.06212014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.52089787 eV
energy without entropy = -464.49175826 energy(sigma->0) = -464.51118467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1287756E+02 (-0.1282733E+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 = 22820.57687689
-Hartree energ DENC = -36999.85629526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76242736
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02966615
eigenvalues EBANDS = -3107.93914978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.39845405 eV
energy without entropy = -477.36878790 energy(sigma->0) = -477.38856534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4657097E+00 (-0.4654533E+00)
number of electron 325.9999800 magnetization
augmentation part 12.2567153 magnetization
Broyden mixing:
rms(total) = 0.43048E+01 rms(broyden)= 0.43015E+01
rms(prec ) = 0.45030E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -36999.85629526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76242736
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02970998
eigenvalues EBANDS = -3108.40481565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.86416375 eV
energy without entropy = -477.83445377 energy(sigma->0) = -477.85426042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2879007E+02 (-0.1490663E+02)
number of electron 325.9999879 magnetization
augmentation part 8.4499609 magnetization
Broyden mixing:
rms(total) = 0.37426E+01 rms(broyden)= 0.37406E+01
rms(prec ) = 0.40373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6027
0.6027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37401.04287875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44259075
PAW double counting = 19934.15140301 -19265.40406555
entropy T*S EENTRO = 0.00046900
eigenvalues EBANDS = -2698.68036555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.07409600 eV
energy without entropy = -449.07456500 energy(sigma->0) = -449.07425234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4092366E+01 (-0.2306520E+02)
number of electron 325.9999809 magnetization
augmentation part 9.4391292 magnetization
Broyden mixing:
rms(total) = 0.20482E+01 rms(broyden)= 0.20457E+01
rms(prec ) = 0.21729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
1.1664 0.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37426.53957360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37146618
PAW double counting = 24075.28967296 -23405.27924370
entropy T*S EENTRO = -0.01847335
eigenvalues EBANDS = -2678.44906163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.16646205 eV
energy without entropy = -453.14798870 energy(sigma->0) = -453.16030427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6104121E+01 (-0.9433377E+00)
number of electron 325.9999812 magnetization
augmentation part 9.4586405 magnetization
Broyden mixing:
rms(total) = 0.12480E+01 rms(broyden)= 0.12478E+01
rms(prec ) = 0.13358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
0.4604 0.9864 1.9818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37472.50303027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.72072758
PAW double counting = 29350.41352639 -28680.96378743
entropy T*S EENTRO = -0.05188544
eigenvalues EBANDS = -2630.13664307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.06234114 eV
energy without entropy = -447.01045570 energy(sigma->0) = -447.04504600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1040714E+01 (-0.2181484E+01)
number of electron 325.9999845 magnetization
augmentation part 8.9058669 magnetization
Broyden mixing:
rms(total) = 0.10846E+01 rms(broyden)= 0.10787E+01
rms(prec ) = 0.11353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9389
1.9633 1.0137 0.3894 0.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37499.15423274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.07503473
PAW double counting = 34720.97218248 -34052.57735042
entropy T*S EENTRO = 0.00502827
eigenvalues EBANDS = -2606.80104092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02162752 eV
energy without entropy = -446.02665578 energy(sigma->0) = -446.02330361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7085688E+00 (-0.3312944E+00)
number of electron 325.9999844 magnetization
augmentation part 8.9864954 magnetization
Broyden mixing:
rms(total) = 0.87825E+00 rms(broyden)= 0.87813E+00
rms(prec ) = 0.92636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
1.4929 1.1129 1.1129 0.4783 0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37502.86813048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29298787
PAW double counting = 35032.14155561 -34363.43171223
entropy T*S EENTRO = 0.00513354
eigenvalues EBANDS = -2602.91164417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31305877 eV
energy without entropy = -445.31819230 energy(sigma->0) = -445.31476994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4932796E+00 (-0.6629935E+00)
number of electron 325.9999819 magnetization
augmentation part 9.4906921 magnetization
Broyden mixing:
rms(total) = 0.75633E+00 rms(broyden)= 0.74885E+00
rms(prec ) = 0.86365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
2.1314 0.7858 0.7858 0.4627 0.8183 0.7244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37508.03244845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05574549
PAW double counting = 34255.28028442 -33586.05963199
entropy T*S EENTRO = -0.00633836
eigenvalues EBANDS = -2597.51614136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81977915 eV
energy without entropy = -444.81344080 energy(sigma->0) = -444.81766637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1391466E+00 (-0.6474077E+00)
number of electron 325.9999836 magnetization
augmentation part 9.0582238 magnetization
Broyden mixing:
rms(total) = 0.51000E+00 rms(broyden)= 0.50468E+00
rms(prec ) = 0.55272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9599
2.2010 1.1578 1.1578 0.6701 0.6701 0.4992 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37509.54868532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11098438
PAW double counting = 35162.64077942 -34493.53465213
entropy T*S EENTRO = 0.00700321
eigenvalues EBANDS = -2597.09310639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95892574 eV
energy without entropy = -444.96592895 energy(sigma->0) = -444.96126014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3746845E+00 (-0.2937197E-01)
number of electron 325.9999837 magnetization
augmentation part 9.0467720 magnetization
Broyden mixing:
rms(total) = 0.35608E+00 rms(broyden)= 0.35580E+00
rms(prec ) = 0.39408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
2.1650 2.1650 0.8890 0.8890 0.5550 0.5550 0.4349 0.5594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37511.12182377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44975631
PAW double counting = 35122.76705039 -34453.44874378
entropy T*S EENTRO = -0.00853062
eigenvalues EBANDS = -2595.68070083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.58424121 eV
energy without entropy = -444.57571059 energy(sigma->0) = -444.58139767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.7647180E-01 (-0.1534731E+00)
number of electron 325.9999828 magnetization
augmentation part 9.2515468 magnetization
Broyden mixing:
rms(total) = 0.24541E+00 rms(broyden)= 0.24239E+00
rms(prec ) = 0.26959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
2.2309 2.2309 0.8534 0.8534 0.7104 0.7104 0.4769 0.4774 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37508.11254759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29352888
PAW double counting = 34823.23790254 -34153.71865309
entropy T*S EENTRO = -0.04979567
eigenvalues EBANDS = -2598.61695557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50776940 eV
energy without entropy = -444.45797374 energy(sigma->0) = -444.49117085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7734649E-02 (-0.1111434E-01)
number of electron 325.9999831 magnetization
augmentation part 9.2132176 magnetization
Broyden mixing:
rms(total) = 0.92487E-01 rms(broyden)= 0.92212E-01
rms(prec ) = 0.99274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
2.2088 2.2088 0.8663 0.8663 0.9712 0.9334 0.5882 0.4479 0.4953 0.4953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37505.98102982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28996811
PAW double counting = 34790.40126306 -34120.88099094
entropy T*S EENTRO = -0.02209893
eigenvalues EBANDS = -2600.76589733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50003475 eV
energy without entropy = -444.47793582 energy(sigma->0) = -444.49266844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2731846E-01 (-0.4117770E-02)
number of electron 325.9999828 magnetization
augmentation part 9.2716387 magnetization
Broyden mixing:
rms(total) = 0.23319E+00 rms(broyden)= 0.23285E+00
rms(prec ) = 0.26033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0612
2.2698 2.1920 1.3289 1.3289 0.9419 0.9419 0.6005 0.6005 0.4682 0.5001
0.5001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37506.77916673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34694814
PAW double counting = 34801.83025363 -34132.30857895
entropy T*S EENTRO = -0.04198402
eigenvalues EBANDS = -2600.03357638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52735322 eV
energy without entropy = -444.48536919 energy(sigma->0) = -444.51335854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3265865E-01 (-0.2733106E-02)
number of electron 325.9999831 magnetization
augmentation part 9.2217531 magnetization
Broyden mixing:
rms(total) = 0.93814E-01 rms(broyden)= 0.93176E-01
rms(prec ) = 0.10567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0215
2.4863 1.6801 1.5448 1.5448 0.9646 0.9646 0.5687 0.5687 0.5710 0.4472
0.4589 0.4589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37505.83783460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47256524
PAW double counting = 34837.15431121 -34167.64832609
entropy T*S EENTRO = -0.01447719
eigenvalues EBANDS = -2601.07968423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49469456 eV
energy without entropy = -444.48021737 energy(sigma->0) = -444.48986883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2513241E-02 (-0.1131084E-02)
number of electron 325.9999832 magnetization
augmentation part 9.1938847 magnetization
Broyden mixing:
rms(total) = 0.42570E-01 rms(broyden)= 0.42140E-01
rms(prec ) = 0.47828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
2.6764 2.0553 1.6261 1.6261 0.9009 0.9009 0.6160 0.6160 0.4603 0.5408
0.5408 0.4772 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37505.12425010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51771583
PAW double counting = 34858.61457259 -34189.12240798
entropy T*S EENTRO = -0.01020807
eigenvalues EBANDS = -2601.83138119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49720781 eV
energy without entropy = -444.48699974 energy(sigma->0) = -444.49380512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.3020888E-02 (-0.5750765E-03)
number of electron 325.9999833 magnetization
augmentation part 9.1761120 magnetization
Broyden mixing:
rms(total) = 0.22221E-01 rms(broyden)= 0.21867E-01
rms(prec ) = 0.23956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.7806 2.2525 2.2525 0.9235 0.9235 1.0066 0.8571 0.5985 0.5985 0.6266
0.6266 0.4619 0.4884 0.4884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37503.42336031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52249590
PAW double counting = 34848.79133976 -34179.28826280
entropy T*S EENTRO = -0.00915704
eigenvalues EBANDS = -2603.55203530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50022869 eV
energy without entropy = -444.49107165 energy(sigma->0) = -444.49717635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4826115E-02 (-0.6742744E-03)
number of electron 325.9999834 magnetization
augmentation part 9.1668604 magnetization
Broyden mixing:
rms(total) = 0.65377E-01 rms(broyden)= 0.65043E-01
rms(prec ) = 0.70785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0187
2.7393 2.2686 2.2686 0.9553 0.9553 0.9190 0.9190 0.5818 0.5818 0.5886
0.5886 0.4960 0.4960 0.4878 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37502.44059470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51162210
PAW double counting = 34846.81201815 -34177.31489533
entropy T*S EENTRO = 0.00527539
eigenvalues EBANDS = -2604.53723152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50505481 eV
energy without entropy = -444.51033020 energy(sigma->0) = -444.50681327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1849669E-02 (-0.2438138E-03)
number of electron 325.9999833 magnetization
augmentation part 9.1745809 magnetization
Broyden mixing:
rms(total) = 0.30800E-01 rms(broyden)= 0.30724E-01
rms(prec ) = 0.34478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
2.5930 2.4599 2.4599 1.3230 1.3230 0.8889 0.8889 0.7409 0.7409 0.6327
0.6327 0.4608 0.4847 0.4847 0.5037 0.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37501.37558204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48537609
PAW double counting = 34811.39661543 -34141.88861100
entropy T*S EENTRO = -0.00242854
eigenvalues EBANDS = -2605.57732618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50320514 eV
energy without entropy = -444.50077660 energy(sigma->0) = -444.50239563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1889124E-02 (-0.2365236E-03)
number of electron 325.9999833 magnetization
augmentation part 9.1857762 magnetization
Broyden mixing:
rms(total) = 0.84088E-02 rms(broyden)= 0.80566E-02
rms(prec ) = 0.98047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.8476 2.5421 2.5421 1.4450 1.4450 0.8589 0.8589 0.8397 0.8397 0.6441
0.6441 0.6360 0.4604 0.4841 0.4841 0.5195 0.5195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37500.46625200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45984632
PAW double counting = 34796.89269048 -34127.38174279
entropy T*S EENTRO = -0.00629677
eigenvalues EBANDS = -2606.46209061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50509426 eV
energy without entropy = -444.49879749 energy(sigma->0) = -444.50299534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2189368E-02 (-0.6244416E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1840640 magnetization
Broyden mixing:
rms(total) = 0.22625E-01 rms(broyden)= 0.22462E-01
rms(prec ) = 0.23841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
3.3453 2.5591 2.5591 1.4913 1.4913 1.0244 1.0244 0.9048 0.9048 0.5284
0.5284 0.8295 0.4835 0.4835 0.6247 0.6247 0.5612 0.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37499.66598410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46182829
PAW double counting = 34796.80889735 -34127.30035394
entropy T*S EENTRO = -0.01240683
eigenvalues EBANDS = -2607.25801550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50728363 eV
energy without entropy = -444.49487680 energy(sigma->0) = -444.50314802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6944857E-03 (-0.5583498E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1886042 magnetization
Broyden mixing:
rms(total) = 0.16972E-01 rms(broyden)= 0.16959E-01
rms(prec ) = 0.18018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
3.3316 3.0133 2.5749 1.2927 1.2927 1.3597 1.3597 0.8965 0.8965 0.8095
0.8095 0.5286 0.5286 0.6110 0.6110 0.6126 0.4606 0.4837 0.4837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37499.23003683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45588394
PAW double counting = 34796.88262702 -34127.37202106
entropy T*S EENTRO = -0.01053130
eigenvalues EBANDS = -2607.69265098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50797812 eV
energy without entropy = -444.49744681 energy(sigma->0) = -444.50446768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6207411E-03 (-0.2235436E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1890552 magnetization
Broyden mixing:
rms(total) = 0.72933E-02 rms(broyden)= 0.71984E-02
rms(prec ) = 0.77044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
3.7068 2.5878 2.5878 1.3699 1.3699 1.3590 1.3590 0.8727 0.8727 0.8297
0.8297 0.5294 0.5294 0.4836 0.4836 0.6414 0.6414 0.6830 0.4607 0.5559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37498.98426619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45547508
PAW double counting = 34803.86418018 -34134.35411679
entropy T*S EENTRO = -0.00775974
eigenvalues EBANDS = -2607.94086250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50859886 eV
energy without entropy = -444.50083912 energy(sigma->0) = -444.50601228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4764935E-03 (-0.9857776E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1879561 magnetization
Broyden mixing:
rms(total) = 0.14923E-01 rms(broyden)= 0.14898E-01
rms(prec ) = 0.15841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
3.6951 2.9149 2.9149 2.5991 1.5061 1.5061 1.1037 1.1037 0.9124 0.9124
0.8496 0.8496 0.5298 0.5298 0.7588 0.6218 0.6218 0.6309 0.4606 0.4837
0.4837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37498.92176944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46127481
PAW double counting = 34808.55004813 -34139.04061444
entropy T*S EENTRO = -0.01060989
eigenvalues EBANDS = -2608.00615562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50907535 eV
energy without entropy = -444.49846547 energy(sigma->0) = -444.50553872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6003869E-03 (-0.3846062E-04)
number of electron 325.9999833 magnetization
augmentation part 9.1867636 magnetization
Broyden mixing:
rms(total) = 0.50676E-02 rms(broyden)= 0.48019E-02
rms(prec ) = 0.52353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
5.8216 2.6787 2.4878 2.4878 1.3915 1.3915 1.2497 1.2497 0.9619 0.9619
0.8416 0.8416 0.5296 0.5296 0.7075 0.7075 0.6186 0.6186 0.6269 0.4606
0.4837 0.4837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37498.78211670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46945239
PAW double counting = 34826.59796073 -34157.09063249
entropy T*S EENTRO = -0.00608269
eigenvalues EBANDS = -2608.15700808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50967574 eV
energy without entropy = -444.50359305 energy(sigma->0) = -444.50764818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2252330E-03 (-0.8880599E-05)
number of electron 325.9999833 magnetization
augmentation part 9.1861733 magnetization
Broyden mixing:
rms(total) = 0.26959E-02 rms(broyden)= 0.26896E-02
rms(prec ) = 0.28620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
6.1005 2.7223 2.4947 2.4947 1.4912 1.4912 1.3469 1.3469 0.8713 0.8713
0.8935 0.8935 0.5297 0.5297 0.4837 0.4837 0.4606 0.6503 0.6503 0.6216
0.6216 0.6415 0.6415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37498.54007341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46691829
PAW double counting = 34824.05387273 -34154.54658168
entropy T*S EENTRO = -0.00675242
eigenvalues EBANDS = -2608.39603557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50990097 eV
energy without entropy = -444.50314855 energy(sigma->0) = -444.50765016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.5050836E-04 (-0.1673526E-05)
number of electron 325.9999833 magnetization
augmentation part 9.1861415 magnetization
Broyden mixing:
rms(total) = 0.13078E-02 rms(broyden)= 0.13008E-02
rms(prec ) = 0.14184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
6.3694 2.8143 2.5326 2.5326 1.6112 1.6112 1.2465 1.2465 0.8616 0.8616
0.5297 0.5297 0.8323 0.8323 0.8606 0.8606 0.8408 0.8408 0.4837 0.4837
0.6217 0.6217 0.6331 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37498.47188442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46576839
PAW double counting = 34821.98623133 -34152.47890416
entropy T*S EENTRO = -0.00711018
eigenvalues EBANDS = -2608.46280354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50995148 eV
energy without entropy = -444.50284130 energy(sigma->0) = -444.50758142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.6456624E-04 (-0.1397886E-05)
number of electron 325.9999833 magnetization
augmentation part 9.1864417 magnetization
Broyden mixing:
rms(total) = 0.10004E-02 rms(broyden)= 0.99862E-03
rms(prec ) = 0.11364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
6.7888 2.9380 2.5115 2.5115 1.5569 1.5569 1.5210 1.5210 0.9438 0.9438
0.9225 0.9225 0.8894 0.8894 0.5297 0.5297 0.7378 0.7378 0.4837 0.4837
0.7226 0.6208 0.6208 0.4606 0.6390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37498.40385282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46498725
PAW double counting = 34820.91819857 -34151.41067911
entropy T*S EENTRO = -0.00706955
eigenvalues EBANDS = -2608.53035150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51001605 eV
energy without entropy = -444.50294650 energy(sigma->0) = -444.50765953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3409585E-04 (-0.1061555E-05)
number of electron 325.9999833 magnetization
augmentation part 9.1859990 magnetization
Broyden mixing:
rms(total) = 0.67537E-03 rms(broyden)= 0.66620E-03
rms(prec ) = 0.71408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
7.0720 3.1617 2.4059 2.4059 1.9836 1.9836 1.5415 1.5415 1.1161 0.9628
0.9628 0.8689 0.8689 0.5297 0.5297 0.8090 0.8090 0.7917 0.7917 0.4837
0.4837 0.4606 0.6212 0.6212 0.6394 0.7089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37498.33544370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46477116
PAW double counting = 34820.22059295 -34150.71320618
entropy T*S EENTRO = -0.00725547
eigenvalues EBANDS = -2608.59826000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51005014 eV
energy without entropy = -444.50279467 energy(sigma->0) = -444.50763165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2651431E-04 (-0.4339672E-06)
number of electron 325.9999833 magnetization
augmentation part 9.1859295 magnetization
Broyden mixing:
rms(total) = 0.78315E-03 rms(broyden)= 0.78211E-03
rms(prec ) = 0.83482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
7.2770 3.5521 2.4989 2.4989 2.4479 1.5639 1.5639 1.3425 1.3425 0.9660
0.9660 0.9625 0.9625 0.9248 0.9248 0.5297 0.5297 0.8773 0.7174 0.7174
0.4837 0.4837 0.4606 0.6209 0.6209 0.7327 0.6368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37498.29313869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46475488
PAW double counting = 34819.63658762 -34150.12930332
entropy T*S EENTRO = -0.00722063
eigenvalues EBANDS = -2608.64050761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51007666 eV
energy without entropy = -444.50285603 energy(sigma->0) = -444.50766978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8100818E-05 (-0.1562253E-06)
number of electron 325.9999833 magnetization
augmentation part 9.1859295 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22820.57687689
-Hartree energ DENC = -37498.27473063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46440455
PAW double counting = 34819.38444764 -34149.87731982
entropy T*S EENTRO = -0.00710653
eigenvalues EBANDS = -2608.65853107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51008476 eV
energy without entropy = -444.50297823 energy(sigma->0) = -444.50771591
--------------------------------------------------------------------------------------------------------
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 -89.8253 2 -89.8616 3 -89.8210 4 -89.8382 5 -89.9665
6 -89.9768 7 -89.7142 8 -90.1608 9 -89.7061 10 -90.1524
11 -90.7007 12 -89.7969 13 -89.8406 14 -89.8071 15 -89.8795
16 -89.9762 17 -89.9481 18 -89.8083 19 -90.1551 20 -89.8166
21 -90.1621 22 -89.8182 23 -89.8782 24 -89.8220 25 -89.8322
26 -90.0905 27 -89.9605 28 -89.6786 29 -90.1629 30 -89.6957
31 -90.1534 32 -89.8063 33 -89.8373 34 -89.8054 35 -89.8828
36 -89.9129 37 -90.1070 38 -89.8316 39 -90.1489 40 -89.8505
41 -90.1614 42 -90.7162 43 -76.6819 44 -76.7795 45 -76.9378
46 -76.9423 47 -76.7113 48 -76.5242 49 -76.9397 50 -76.9408
51 -76.5183 52 -76.7235 53 -76.9336 54 -76.9413 55 -76.7825
56 -76.7300 57 -76.9446 58 -76.9350 59 -39.9759 60 -40.2440
61 -40.2753 62 -39.9297 63 -40.4375 64 -40.2745 65 -40.2470
66 -40.3370 67 -39.8831 68 -40.2507 69 -40.2731 70 -39.9409
71 -40.2730 72 -40.2415 73 -37.5733 74 -69.2542 75 -80.9926
76 -80.6148 77 -80.6731 78 -81.1126 79 -77.3114 80 -78.5703
E-fermi : -0.8408 XC(G=0): -5.5352 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3907 2.00000
2 -25.3241 2.00000
3 -24.7258 2.00000
4 -24.7175 2.00000
5 -21.8663 2.00000
6 -21.6776 2.00000
7 -21.6341 2.00000
8 -21.5658 2.00000
9 -21.2215 2.00000
10 -21.1470 2.00000
11 -21.1469 2.00000
12 -21.1441 2.00000
13 -21.1417 2.00000
14 -20.9796 2.00000
15 -20.9713 2.00000
16 -20.8675 2.00000
17 -20.7720 2.00000
18 -20.7654 2.00000
19 -20.7088 2.00000
20 -20.6881 2.00000
21 -20.6478 2.00000
22 -20.4094 2.00000
23 -15.8877 2.00000
24 -12.3413 2.00000
25 -11.6584 2.00000
26 -11.3457 2.00000
27 -11.2672 2.00000
28 -10.9323 2.00000
29 -10.9142 2.00000
30 -10.7125 2.00000
31 -10.6234 2.00000
32 -10.4244 2.00000
33 -10.3931 2.00000
34 -10.2924 2.00000
35 -10.2825 2.00000
36 -10.1964 2.00000
37 -10.1718 2.00000
38 -10.0529 2.00000
39 -10.0314 2.00000
40 -10.0110 2.00000
41 -9.7230 2.00000
42 -9.6563 2.00000
43 -9.6127 2.00000
44 -9.6013 2.00000
45 -9.4630 2.00000
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47 -9.2986 2.00000
48 -9.1285 2.00000
49 -9.0550 2.00000
50 -8.8777 2.00000
51 -8.8285 2.00000
52 -8.7032 2.00000
53 -8.6513 2.00000
54 -8.4611 2.00000
55 -8.3435 2.00000
56 -8.1650 2.00000
57 -8.1210 2.00000
58 -7.9798 2.00000
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60 -7.7784 2.00000
61 -7.6648 2.00000
62 -7.6062 2.00000
63 -7.5740 2.00000
64 -7.5005 2.00000
65 -7.2295 2.00000
66 -7.1113 2.00000
67 -7.0949 2.00000
68 -7.0185 2.00000
69 -7.0118 2.00000
70 -6.9323 2.00000
71 -6.8935 2.00000
72 -6.8416 2.00000
73 -6.8024 2.00000
74 -6.7425 2.00000
75 -6.6679 2.00000
76 -6.5449 2.00000
77 -6.3996 2.00000
78 -6.3235 2.00000
79 -6.3047 2.00000
80 -6.2264 2.00000
81 -6.0168 2.00000
82 -5.9196 2.00000
83 -5.8856 2.00000
84 -5.8077 2.00000
85 -5.7432 2.00000
86 -5.7013 2.00000
87 -5.6833 2.00000
88 -5.6493 2.00000
89 -5.6212 2.00000
90 -5.5354 2.00000
91 -5.4248 2.00000
92 -5.3766 2.00000
93 -5.3202 2.00000
94 -5.1966 2.00000
95 -5.1240 2.00000
96 -5.0544 2.00000
97 -5.0025 2.00000
98 -4.9631 2.00000
99 -4.9625 2.00000
100 -4.9305 2.00000
101 -4.8828 2.00000
102 -4.7798 2.00000
103 -4.7523 2.00000
104 -4.6889 2.00000
105 -4.6684 2.00000
106 -4.6313 2.00000
107 -4.6047 2.00000
108 -4.5857 2.00000
109 -4.5687 2.00000
110 -4.5373 2.00000
111 -4.4907 2.00000
112 -4.4394 2.00000
113 -4.4090 2.00000
114 -4.3911 2.00000
115 -4.3556 2.00000
116 -4.2804 2.00000
117 -4.2233 2.00000
118 -4.1903 2.00000
119 -4.1153 2.00000
120 -4.1079 2.00000
121 -4.0732 2.00000
122 -4.0589 2.00000
123 -3.9675 2.00000
124 -3.7497 2.00000
125 -3.7157 2.00000
126 -3.7065 2.00000
127 -3.6894 2.00000
128 -3.5931 2.00000
129 -3.5238 2.00000
130 -3.4854 2.00000
131 -3.4737 2.00000
132 -3.4314 2.00000
133 -3.4250 2.00000
134 -3.1776 2.00000
135 -3.1360 2.00000
136 -2.6873 2.00000
137 -2.6392 2.00000
138 -2.6057 2.00000
139 -2.5464 2.00000
140 -2.4443 2.00000
141 -2.3687 2.00000
142 -2.3198 2.00000
143 -2.3140 2.00000
144 -2.3044 2.00000
145 -2.2814 2.00000
146 -2.2644 2.00000
147 -2.2236 2.00000
148 -2.2228 2.00000
149 -2.1972 2.00000
150 -2.1511 2.00000
151 -2.1083 2.00000
152 -2.0303 2.00000
153 -1.9445 2.00000
154 -1.9240 2.00000
155 -1.7931 2.00000
156 -1.7448 2.00000
157 -1.6291 2.00000
158 -1.5650 2.00000
159 -1.4177 2.00035
160 -1.1905 2.03299
161 -1.0319 2.03978
162 -0.9526 1.80163
163 -0.7792 0.50509
164 -0.6392 -0.05192
165 0.3262 -0.00000
166 0.6492 -0.00000
167 0.6559 -0.00000
168 0.7204 -0.00000
169 0.7209 -0.00000
170 0.7247 -0.00000
171 0.9043 -0.00000
172 0.9314 -0.00000
173 0.9701 -0.00000
174 1.0130 -0.00000
175 1.0670 -0.00000
176 1.2207 -0.00000
177 1.2378 -0.00000
178 1.3915 -0.00000
179 1.5730 -0.00000
180 1.5979 -0.00000
181 1.7194 -0.00000
182 1.7213 -0.00000
183 2.0836 -0.00000
184 2.0959 -0.00000
185 2.1569 -0.00000
186 2.2391 -0.00000
187 2.2505 -0.00000
188 2.2920 -0.00000
189 2.4242 -0.00000
190 2.4588 -0.00000
191 2.4770 -0.00000
192 2.4994 -0.00000
193 2.5257 -0.00000
194 2.5567 -0.00000
195 2.5663 -0.00000
196 2.8260 -0.00000
197 2.8295 -0.00000
198 2.8928 -0.00000
199 3.0028 -0.00000
200 3.1606 -0.00000
201 3.1806 -0.00000
202 3.1919 -0.00000
203 3.2131 -0.00000
204 3.2204 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3881 2.00000
2 -25.3254 2.00000
3 -24.7253 2.00000
4 -24.7169 2.00000
5 -21.8657 2.00000
6 -21.5210 2.00000
7 -21.5186 2.00000
8 -21.4876 2.00000
9 -21.4855 2.00000
10 -21.4130 2.00000
11 -21.3690 2.00000
12 -21.2206 2.00000
13 -20.8519 2.00000
14 -20.8288 2.00000
15 -20.8273 2.00000
16 -20.8108 2.00000
17 -20.7891 2.00000
18 -20.7867 2.00000
19 -20.7444 2.00000
20 -20.6887 2.00000
21 -20.5921 2.00000
22 -20.5463 2.00000
23 -15.8871 2.00000
24 -11.8119 2.00000
25 -11.8086 2.00000
26 -11.1866 2.00000
27 -11.1709 2.00000
28 -10.9768 2.00000
29 -10.9183 2.00000
30 -10.8076 2.00000
31 -10.8004 2.00000
32 -10.7438 2.00000
33 -10.6040 2.00000
34 -10.5324 2.00000
35 -10.4929 2.00000
36 -10.3473 2.00000
37 -10.2776 2.00000
38 -10.2681 2.00000
39 -10.2243 2.00000
40 -9.7797 2.00000
41 -9.7066 2.00000
42 -9.6597 2.00000
43 -9.5672 2.00000
44 -9.5306 2.00000
45 -9.4381 2.00000
46 -9.3641 2.00000
47 -9.3607 2.00000
48 -9.3296 2.00000
49 -9.2957 2.00000
50 -8.7452 2.00000
51 -8.6609 2.00000
52 -8.6342 2.00000
53 -8.4384 2.00000
54 -8.4352 2.00000
55 -8.3395 2.00000
56 -8.2600 2.00000
57 -8.0834 2.00000
58 -8.0168 2.00000
59 -7.7988 2.00000
60 -7.5291 2.00000
61 -7.5051 2.00000
62 -7.4827 2.00000
63 -7.4235 2.00000
64 -7.3517 2.00000
65 -7.3011 2.00000
66 -7.2585 2.00000
67 -7.0679 2.00000
68 -7.0137 2.00000
69 -6.8471 2.00000
70 -6.8071 2.00000
71 -6.6594 2.00000
72 -6.6180 2.00000
73 -6.5023 2.00000
74 -6.3626 2.00000
75 -6.3031 2.00000
76 -6.0758 2.00000
77 -6.0290 2.00000
78 -5.9932 2.00000
79 -5.9414 2.00000
80 -5.9249 2.00000
81 -5.8852 2.00000
82 -5.8476 2.00000
83 -5.8299 2.00000
84 -5.7717 2.00000
85 -5.6952 2.00000
86 -5.6397 2.00000
87 -5.5770 2.00000
88 -5.4344 2.00000
89 -5.4309 2.00000
90 -5.4132 2.00000
91 -5.3710 2.00000
92 -5.3346 2.00000
93 -5.3210 2.00000
94 -5.2695 2.00000
95 -5.1834 2.00000
96 -5.1546 2.00000
97 -5.0896 2.00000
98 -5.0300 2.00000
99 -5.0026 2.00000
100 -4.9615 2.00000
101 -4.9543 2.00000
102 -4.9349 2.00000
103 -4.8878 2.00000
104 -4.8682 2.00000
105 -4.8521 2.00000
106 -4.7260 2.00000
107 -4.6811 2.00000
108 -4.6659 2.00000
109 -4.5778 2.00000
110 -4.5638 2.00000
111 -4.4953 2.00000
112 -4.4806 2.00000
113 -4.4601 2.00000
114 -4.3731 2.00000
115 -4.3245 2.00000
116 -4.3026 2.00000
117 -4.2737 2.00000
118 -4.2411 2.00000
119 -4.1932 2.00000
120 -4.1547 2.00000
121 -4.0685 2.00000
122 -4.0324 2.00000
123 -3.9569 2.00000
124 -3.9328 2.00000
125 -3.8841 2.00000
126 -3.8329 2.00000
127 -3.8140 2.00000
128 -3.7931 2.00000
129 -3.6664 2.00000
130 -3.6260 2.00000
131 -3.4527 2.00000
132 -3.3972 2.00000
133 -3.3401 2.00000
134 -3.3212 2.00000
135 -3.2376 2.00000
136 -3.2331 2.00000
137 -3.0831 2.00000
138 -3.0685 2.00000
139 -3.0611 2.00000
140 -3.0105 2.00000
141 -2.8871 2.00000
142 -2.8588 2.00000
143 -2.6957 2.00000
144 -2.6581 2.00000
145 -2.6096 2.00000
146 -2.3740 2.00000
147 -2.3110 2.00000
148 -2.3052 2.00000
149 -2.2807 2.00000
150 -2.2015 2.00000
151 -2.1862 2.00000
152 -2.1550 2.00000
153 -2.1396 2.00000
154 -2.0185 2.00000
155 -2.0079 2.00000
156 -1.9144 2.00000
157 -1.9029 2.00000
158 -1.8443 2.00000
159 -1.8270 2.00000
160 -1.6928 2.00000
161 -1.6765 2.00000
162 -1.5632 2.00000
163 -1.0294 2.03629
164 -0.7839 0.53928
165 0.3930 -0.00000
166 0.4088 -0.00000
167 0.8668 -0.00000
168 0.8687 -0.00000
169 1.5668 -0.00000
170 1.5812 -0.00000
171 1.6299 -0.00000
172 1.6382 -0.00000
173 1.6532 -0.00000
174 1.6729 -0.00000
175 1.8013 -0.00000
176 1.8112 -0.00000
177 2.0016 -0.00000
178 2.0161 -0.00000
179 2.2141 -0.00000
180 2.2191 -0.00000
181 2.2667 -0.00000
182 2.2769 -0.00000
183 2.3835 -0.00000
184 2.3896 -0.00000
185 2.3996 -0.00000
186 2.4081 -0.00000
187 2.4255 -0.00000
188 2.4375 -0.00000
189 2.6170 -0.00000
190 2.6287 -0.00000
191 2.6468 -0.00000
192 2.6594 -0.00000
193 2.8177 -0.00000
194 2.8508 -0.00000
195 3.3521 -0.00000
196 3.3566 -0.00000
197 3.4336 -0.00000
198 3.4405 -0.00000
199 3.5131 -0.00000
200 3.5202 -0.00000
201 3.5399 -0.00000
202 3.5435 -0.00000
203 3.6357 -0.00000
204 3.6913 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3901 2.00000
2 -25.3235 2.00000
3 -24.7252 2.00000
4 -24.7174 2.00000
5 -21.8659 2.00000
6 -21.6612 2.00000
7 -21.6513 2.00000
8 -21.5654 2.00000
9 -21.2209 2.00000
10 -21.1466 2.00000
11 -21.1463 2.00000
12 -21.1446 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 33229.33893-27963.36770 32232.29751 43.65936 -13.14087 -43.36826
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Kinetic 4564.49972 4531.90858 4517.13054 -0.57542 13.59679 2.03826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -3.1500578 -20.2615844 -19.2926905 -1.8812758 2.1873565 -1.5926422
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external PRESSURE = -10.8434442 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.161E+02 -.348E+03 -.257E+02 -.174E+02 0.348E+03 0.252E+02 0.150E+01 0.410E+00 0.473E+00 -.157E-02 0.257E-02 -.270E-02
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0.356E+02 -.302E+03 0.434E+02 -.609E+02 0.301E+03 -.194E+02 0.253E+02 0.176E+01 -.240E+02 -.901E-03 0.306E-02 0.313E-03
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0.259E+02 0.622E+03 0.502E+02 -.496E+02 -.643E+03 -.564E+02 0.237E+02 0.209E+02 0.623E+01 0.198E-03 0.237E-03 -.348E-03
0.261E+02 0.624E+03 -.499E+02 -.500E+02 -.645E+03 0.564E+02 0.238E+02 0.210E+02 -.649E+01 0.206E-03 -.515E-03 -.208E-03
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0.432E+01 -.199E+03 -.180E+02 -.658E+01 0.194E+03 0.157E+01 0.221E+01 0.522E+01 0.163E+02 -.102E-02 0.536E-02 -.220E-02
0.261E+02 0.624E+03 0.505E+02 -.500E+02 -.644E+03 -.569E+02 0.239E+02 0.209E+02 0.642E+01 0.212E-03 -.472E-03 0.255E-03
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.641E+03 0.565E+02 0.237E+02 0.207E+02 -.601E+01 0.176E-03 0.193E-03 0.304E-03
0.398E+02 -.850E+02 0.314E+02 -.449E+02 0.859E+02 -.359E+02 0.509E+01 -.884E+00 0.449E+01 0.196E-03 0.345E-03 0.320E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.836E+00 -.467E+01 0.108E-03 0.406E-05 0.537E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.885E+00 0.470E+01 0.139E-03 -.140E-03 -.108E-03
0.424E+02 -.859E+02 -.279E+02 -.476E+02 0.871E+02 0.323E+02 0.519E+01 -.112E+01 -.440E+01 0.460E-04 0.389E-03 0.133E-03
0.488E+02 -.115E+03 -.922E+01 -.552E+02 0.121E+03 0.773E+01 0.621E+01 -.531E+01 0.147E+01 -.610E-04 0.610E-03 -.253E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.876E+00 -.470E+01 0.141E-03 -.137E-03 0.119E-03
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.876E+00 0.465E+01 0.122E-03 -.781E-06 -.698E-04
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0.375E+02 -.823E+02 0.299E+02 -.426E+02 0.833E+02 -.343E+02 0.514E+01 -.940E+00 0.437E+01 0.371E-03 0.373E-03 0.452E-03
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.354E+02 -.528E+01 0.870E+00 -.467E+01 0.125E-03 -.566E-05 0.694E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.529E+01 0.869E+00 0.470E+01 0.131E-03 -.140E-03 -.104E-03
0.354E+02 -.847E+02 -.327E+02 -.405E+02 0.857E+02 0.371E+02 0.509E+01 -.942E+00 -.443E+01 -.703E-04 0.383E-03 0.202E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.865E+00 -.470E+01 0.142E-03 -.142E-03 0.121E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.853E+00 0.466E+01 0.104E-03 -.734E-06 -.611E-04
0.130E+02 -.527E+02 -.941E+01 -.123E+02 0.473E+02 0.820E+01 -.819E+00 0.668E+01 0.142E+01 0.173E-03 0.447E-03 -.195E-03
0.248E+02 -.470E+03 -.370E+02 -.286E+02 0.479E+03 0.406E+02 0.412E+01 -.916E+01 -.410E+01 0.101E-02 0.260E-02 -.124E-02
-.218E+03 -.754E+03 -.769E+02 0.261E+03 0.768E+03 0.702E+02 -.431E+02 -.143E+02 0.671E+01 -.298E-02 0.299E-02 -.223E-02
-.476E+01 -.758E+03 0.354E+03 0.125E+02 0.776E+03 -.400E+03 -.773E+01 -.183E+02 0.454E+02 0.123E-02 0.247E-02 0.416E-02
0.527E+02 -.781E+03 -.336E+03 -.640E+02 0.797E+03 0.380E+03 0.112E+02 -.165E+02 -.444E+02 -.678E-03 0.228E-02 -.467E-02
0.197E+03 -.745E+03 0.394E+02 -.238E+03 0.757E+03 -.311E+02 0.407E+02 -.113E+02 -.821E+01 0.281E-02 0.314E-02 0.905E-03
0.904E+02 -.861E+03 -.123E+03 -.948E+02 0.908E+03 0.131E+03 0.384E+01 -.462E+02 -.711E+01 0.101E-02 -.338E-02 -.194E-02
-.180E+03 -.841E+03 0.231E+03 0.185E+03 0.850E+03 -.236E+03 -.430E+01 -.109E+02 0.517E+01 -.318E-02 -.339E-02 0.464E-02
-----------------------------------------------------------------------------------------------
-.733E+02 0.468E+02 0.196E+02 0.142E-12 -.136E-11 -.284E-13 0.733E+02 -.468E+02 -.196E+02 0.293E-02 0.406E-01 0.527E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50149 7.78122 0.68296 -0.003651 0.004369 0.015666
6.50249 9.75863 4.82182 0.002598 -0.016012 0.000238
0.75424 7.77717 2.09415 -0.007840 0.006474 -0.010098
0.75354 9.70958 3.44736 -0.013609 -0.023829 -0.011373
6.56174 13.70202 4.73438 -0.033660 -0.030966 -0.049426
0.78867 13.60817 3.32694 0.052657 0.023362 0.070578
6.51434 11.62170 0.69843 -0.012791 -0.015939 -0.007493
6.47739 5.80699 4.79199 0.000872 -0.000833 -0.003506
0.76014 11.60872 2.08592 0.034766 0.013598 0.027079
0.72929 5.78821 3.40318 -0.001520 0.004849 0.001509
2.58004 16.66960 5.64812 0.037488 -0.012595 -0.286307
6.50553 7.79324 6.11843 -0.002022 0.004001 -0.004151
6.50887 9.72349 10.17571 -0.009239 -0.055443 0.002654
0.75913 7.80747 7.51863 -0.007858 -0.018262 -0.019652
0.76080 9.78612 8.80173 0.005782 -0.008393 0.013022
6.52271 13.62238 10.28825 -0.009778 0.041933 -0.063419
0.77943 13.71891 8.93785 0.037533 -0.087957 -0.004897
6.51310 11.75235 6.09924 0.003411 -0.002019 0.021297
6.47677 5.78637 10.21484 -0.000291 0.020409 0.007083
0.75801 11.77954 7.51449 0.000639 0.060019 0.036089
0.73042 5.81077 8.82902 -0.002702 -0.011005 0.015991
2.66904 7.77501 0.68298 0.006659 0.012315 0.017119
2.67307 9.75873 4.81564 -0.000300 0.006527 -0.016329
4.58457 7.78034 2.09473 0.010048 0.005904 -0.015494
4.59062 9.71555 3.44488 0.012894 -0.037649 -0.005030
2.70996 13.67349 4.70396 0.033387 -0.039854 -0.020573
4.64958 13.62996 3.34441 -0.066508 0.040328 0.056650
2.68834 11.59945 0.72667 0.005604 0.025257 -0.050142
2.64538 5.80685 4.79026 0.003440 -0.010166 -0.008984
4.61365 11.62234 2.09504 -0.038474 0.020150 0.057686
4.56121 5.78952 3.40333 0.010634 0.012831 -0.002428
2.67174 7.79489 6.11340 0.001704 -0.011757 0.012155
2.67477 9.71537 10.17918 0.012432 -0.005273 0.015339
4.58698 7.79851 7.51463 0.008472 -0.000998 -0.005669
4.59162 9.77129 8.80370 -0.003856 -0.001965 0.014147
2.68876 13.59347 10.31994 -0.018181 0.038109 -0.053438
4.58780 13.68044 8.92850 -0.058188 0.021522 -0.021842
2.67375 11.74239 6.10721 0.003793 0.082315 -0.011771
2.64458 5.78408 10.21618 0.003746 0.002787 0.003691
4.59459 11.75621 7.50615 0.008370 0.063590 0.013327
4.56000 5.80610 8.82932 0.005667 -0.010235 0.010467
4.63402 16.71363 7.99935 0.149162 0.017794 -0.110237
2.70765 15.03718 5.63288 0.038040 -0.099998 -0.013263
0.84870 14.93627 2.29630 0.003978 -0.018360 0.018743
2.56061 4.50938 5.86493 -0.000412 -0.001084 0.008227
0.64269 4.48002 2.34096 0.004928 0.003866 0.000736
2.78126 14.91480 0.51784 0.019540 -0.018929 -0.018687
0.94631 15.16258 8.15270 0.106351 -0.033744 0.017156
2.55947 4.47933 0.44501 0.002227 -0.001675 -0.000870
0.64523 4.52199 7.74405 -0.000709 0.001234 -0.006030
6.54746 15.03135 5.71685 -0.004911 0.040525 -0.000418
4.70799 14.94354 2.29754 0.026738 -0.026128 0.011443
6.39136 4.50987 5.86714 0.002793 0.002021 0.004336
4.47648 4.48136 2.34075 0.003492 0.011882 0.001586
6.60392 14.94666 0.48507 -0.001511 -0.016718 -0.008520
4.54508 15.07860 8.04944 -0.051321 -0.010397 -0.077136
6.39134 4.48113 0.44372 0.006051 0.014388 -0.005401
4.47636 4.51587 7.74595 0.000106 0.001423 -0.004404
0.08510 15.03081 1.64133 -0.016535 0.025392 -0.006605
7.15180 4.42362 6.51883 0.002641 -0.001113 -0.000615
1.40112 4.38776 1.68938 0.001742 0.001144 0.003479
2.00870 15.04192 1.15439 -0.002819 -0.003386 0.011889
0.19586 15.76287 7.99254 -0.143672 0.075260 -0.019084
7.14963 4.38995 1.09592 -0.001294 0.002601 -0.005448
1.40668 4.43000 7.09433 0.003548 0.003081 0.000936
7.18247 15.77087 5.60422 -0.039194 -0.029011 -0.014348
3.93189 15.04591 1.65656 -0.001491 -0.001535 0.018600
3.32109 4.41864 6.51561 0.002364 0.005898 -0.000680
5.23452 4.39120 1.68821 -0.002197 -0.000300 0.005147
5.83634 15.04989 1.13519 -0.010428 0.027354 0.029670
3.31801 4.38974 1.09700 -0.000848 -0.000466 -0.004482
5.23750 4.42712 7.09518 0.001717 0.000201 0.003343
3.31511 18.91366 7.10905 -0.181007 1.198350 0.210130
3.62020 17.37065 6.79099 0.374022 0.175271 -0.440114
6.17416 17.08547 7.79416 0.179682 0.039692 -0.038575
2.80037 17.18809 4.16946 0.020002 0.029211 -0.243420
4.27007 17.21696 9.46534 -0.116047 0.132985 -0.033985
1.01037 16.93730 5.92744 0.086327 0.141152 0.091532
3.20005 19.86750 7.30329 -0.581850 -0.064336 0.691833
4.48499 18.75641 5.67233 0.108663 -1.733045 0.183770
-----------------------------------------------------------------------------------
total drift: -0.004989 0.037782 -0.017000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.5100847573 eV
energy without entropy= -444.5029782284 energy(sigma->0) = -444.50771591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.922 0.056 1.703
2 0.723 0.926 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.931 0.062 1.717
5 0.705 0.924 0.165 1.794
6 0.710 0.926 0.152 1.788
7 0.726 0.940 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.626 0.951 0.484 2.062
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.923 0.060 1.707
16 0.710 0.927 0.152 1.789
17 0.705 0.923 0.165 1.793
18 0.725 0.921 0.056 1.702
19 0.706 0.916 0.148 1.771
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.931 0.062 1.717
26 0.704 0.913 0.166 1.783
27 0.711 0.920 0.151 1.782
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.152 1.790
37 0.704 0.913 0.165 1.782
38 0.725 0.920 0.056 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.624 0.950 0.485 2.059
43 1.237 2.970 0.005 4.213
44 1.247 2.935 0.009 4.191
45 1.247 2.933 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.245 2.945 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.197
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.236 2.969 0.005 4.210
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 0.134 0.007 0.000 0.141
74 0.999 2.069 0.007 3.076
75 1.473 3.755 0.005 5.233
76 1.475 3.752 0.006 5.233
77 1.475 3.749 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.470 3.752 0.007 5.229
80 1.499 3.570 0.001 5.071
--------------------------------------------------
tot 61.82 110.37 5.01 177.20
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 804.575
User time (sec): 802.671
System time (sec): 1.904
Elapsed time (sec): 804.587
Maximum memory used (kb): 1591260.
Average memory used (kb): N/A
Minor page faults: 179660
Major page faults: 0
Voluntary context switches: 8553