./iterations/neb0_image07_iter10_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 10:10:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.859 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.538 0.306- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.340 0.657 0.522- 76 1.63 78 1.64 43 1.66 74 1.74 80 2.00
12 0.850 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 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.38
17 0.102 0.540 0.824- 48 1.67 16 2.35 20 2.36 36 2.37
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 17 2.36 18 2.38 38 2.38 15 2.38
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.539 0.433- 43 1.68 6 2.35 27 2.36 38 2.37
27 0.606 0.541 0.313- 52 1.69 26 2.36 5 2.36 30 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 17 2.37 37 2.37
37 0.600 0.541 0.821- 56 1.66 36 2.37 16 2.38 40 2.39
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.37 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.661 0.744- 75 1.58 77 1.59 56 1.62 74 1.72
43 0.335 0.592 0.527- 11 1.66 26 1.68
44 0.113 0.590 0.210- 59 1.01 6 1.69
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 0.047- 62 1.01 36 1.68
48 0.113 0.602 0.774- 63 0.98 17 1.67
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.865 0.593 0.536- 66 0.98 5 1.66
52 0.617 0.591 0.209- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.597 0.742- 42 1.62 37 1.66
57 0.834 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.083 0.628 0.710- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.532- 51 0.98
67 0.514 0.595 0.150- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.751 0.648- 79 0.91
74 0.455 0.687 0.641- 42 1.72 11 1.74
75 0.795 0.679 0.721- 42 1.58
76 0.298 0.681 0.386- 11 1.63
77 0.544 0.681 0.877- 42 1.59
78 0.141 0.665 0.576- 11 1.64
79 0.435 0.786 0.661- 73 0.91
80 0.563 0.694 0.481- 11 2.00
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)
0.849130700 0.307723090 0.062689900
0.849727880 0.385306920 0.444361890
0.099042740 0.307479740 0.192444490
0.099290880 0.383474710 0.317685200
0.859063190 0.542140610 0.437364770
0.102914600 0.537522830 0.305948170
0.847331980 0.458989990 0.066409070
0.845491500 0.229812250 0.442089250
0.099256380 0.458545720 0.192103710
0.095294610 0.229058490 0.313876140
0.339755800 0.657287850 0.522252910
0.849675170 0.308103950 0.564990070
0.849331770 0.384412430 0.938950060
0.099342290 0.309179160 0.694356520
0.100324850 0.387682350 0.812911080
0.851968640 0.537306670 0.949726060
0.102115680 0.539909360 0.824002340
0.851114320 0.464303480 0.560822640
0.845503810 0.229048200 0.942493030
0.100671260 0.465967400 0.690820280
0.095634740 0.230173340 0.815028510
0.349162240 0.307744310 0.062831430
0.349905790 0.384695760 0.443547030
0.599220160 0.307917050 0.192393930
0.600245190 0.384005290 0.317809670
0.350750190 0.538940070 0.433273980
0.606448210 0.541315690 0.312625280
0.353154270 0.458760590 0.068337070
0.345210870 0.229479160 0.441953620
0.601490610 0.460948670 0.198767240
0.595406620 0.229435950 0.314036470
0.348741500 0.307718790 0.564860500
0.350865240 0.384512130 0.939484320
0.599121450 0.308468350 0.693325870
0.600010510 0.386546370 0.812117260
0.352443600 0.536934730 0.952039130
0.600183440 0.540692750 0.821134760
0.351017980 0.463097090 0.561480410
0.345611840 0.229068240 0.942642760
0.601059430 0.464753050 0.690830730
0.595482830 0.229807110 0.814836780
0.600573260 0.660571580 0.744265260
0.335461710 0.591735160 0.526863920
0.112916930 0.589686740 0.209530030
0.334444530 0.177992090 0.540575190
0.084196130 0.177323520 0.215964980
0.363137090 0.589493560 0.046673710
0.113103510 0.602263350 0.774037120
0.334435540 0.177545560 0.041070310
0.084631960 0.179547200 0.714100130
0.865484270 0.592571770 0.535540270
0.616757320 0.590891840 0.208960580
0.834237030 0.178442960 0.541007110
0.584603400 0.177780030 0.215887310
0.862118260 0.590083290 0.043875640
0.593791650 0.596674080 0.742160990
0.834488950 0.177534390 0.040934390
0.584368390 0.178982100 0.714451020
0.012742200 0.594071290 0.149562580
0.933433350 0.175174940 0.601201140
0.183191440 0.173794670 0.155826710
0.262776740 0.593924110 0.106810870
0.082849000 0.627816840 0.709535210
0.933447240 0.173970380 0.101117920
0.184098350 0.175807860 0.654258260
0.950859960 0.621473930 0.531698540
0.514483440 0.595023390 0.150334270
0.433460270 0.174665250 0.600864090
0.683582430 0.174192670 0.155740860
0.763108050 0.594002240 0.105313960
0.433469050 0.174053630 0.101194570
0.683702520 0.175513080 0.654395190
0.443141090 0.750623030 0.647735770
0.455260460 0.687426280 0.640761000
0.794836570 0.678906230 0.721047190
0.297875330 0.681098560 0.386027670
0.544479110 0.680603050 0.877109490
0.140818210 0.664866050 0.575506070
0.435117400 0.786154030 0.661314920
0.563045790 0.693883900 0.481342760
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)
0.84913070 0.30772309 0.06268990
0.84972788 0.38530692 0.44436189
0.09904274 0.30747974 0.19244449
0.09929088 0.38347471 0.31768520
0.85906319 0.54214061 0.43736477
0.10291460 0.53752283 0.30594817
0.84733198 0.45898999 0.06640907
0.84549150 0.22981225 0.44208925
0.09925638 0.45854572 0.19210371
0.09529461 0.22905849 0.31387614
0.33975580 0.65728785 0.52225291
0.84967517 0.30810395 0.56499007
0.84933177 0.38441243 0.93895006
0.09934229 0.30917916 0.69435652
0.10032485 0.38768235 0.81291108
0.85196864 0.53730667 0.94972606
0.10211568 0.53990936 0.82400234
0.85111432 0.46430348 0.56082264
0.84550381 0.22904820 0.94249303
0.10067126 0.46596740 0.69082028
0.09563474 0.23017334 0.81502851
0.34916224 0.30774431 0.06283143
0.34990579 0.38469576 0.44354703
0.59922016 0.30791705 0.19239393
0.60024519 0.38400529 0.31780967
0.35075019 0.53894007 0.43327398
0.60644821 0.54131569 0.31262528
0.35315427 0.45876059 0.06833707
0.34521087 0.22947916 0.44195362
0.60149061 0.46094867 0.19876724
0.59540662 0.22943595 0.31403647
0.34874150 0.30771879 0.56486050
0.35086524 0.38451213 0.93948432
0.59912145 0.30846835 0.69332587
0.60001051 0.38654637 0.81211726
0.35244360 0.53693473 0.95203913
0.60018344 0.54069275 0.82113476
0.35101798 0.46309709 0.56148041
0.34561184 0.22906824 0.94264276
0.60105943 0.46475305 0.69083073
0.59548283 0.22980711 0.81483678
0.60057326 0.66057158 0.74426526
0.33546171 0.59173516 0.52686392
0.11291693 0.58968674 0.20953003
0.33444453 0.17799209 0.54057519
0.08419613 0.17732352 0.21596498
0.36313709 0.58949356 0.04667371
0.11310351 0.60226335 0.77403712
0.33443554 0.17754556 0.04107031
0.08463196 0.17954720 0.71410013
0.86548427 0.59257177 0.53554027
0.61675732 0.59089184 0.20896058
0.83423703 0.17844296 0.54100711
0.58460340 0.17778003 0.21588731
0.86211826 0.59008329 0.04387564
0.59379165 0.59667408 0.74216099
0.83448895 0.17753439 0.04093439
0.58436839 0.17898210 0.71445102
0.01274220 0.59407129 0.14956258
0.93343335 0.17517494 0.60120114
0.18319144 0.17379467 0.15582671
0.26277674 0.59392411 0.10681087
0.08284900 0.62781684 0.70953521
0.93344724 0.17397038 0.10111792
0.18409835 0.17580786 0.65425826
0.95085996 0.62147393 0.53169854
0.51448344 0.59502339 0.15033427
0.43346027 0.17466525 0.60086409
0.68358243 0.17419267 0.15574086
0.76310805 0.59400224 0.10531396
0.43346905 0.17405363 0.10119457
0.68370252 0.17551308 0.65439519
0.44314109 0.75062303 0.64773577
0.45526046 0.68742628 0.64076100
0.79483657 0.67890623 0.72104719
0.29787533 0.68109856 0.38602767
0.54447911 0.68060305 0.87710949
0.14081821 0.66486605 0.57550607
0.43511740 0.78615403 0.66131492
0.56304579 0.69388390 0.48134276
position of ions in cartesian coordinates (Angst):
6.50697347 7.79345652 0.67938675
6.51154972 9.75836012 4.81566534
0.75897442 7.78729339 2.08557097
0.76087594 9.71195720 3.44283711
6.58308713 13.73036152 4.73983573
0.78864487 13.61341070 3.31563986
6.49318970 11.62447228 0.71969236
6.47908591 5.82027101 4.79103615
0.76061157 11.61322061 2.08187785
0.73025213 5.80118113 3.40155734
2.60358267 16.64660355 5.65979057
6.51114580 7.80310226 6.12294429
6.50851429 9.73570608 10.17564593
0.76126990 7.83033324 7.52492214
0.76879936 9.81852073 8.80972873
6.52872089 13.60793619 10.29242824
0.78252267 13.67385243 8.92992760
6.52217415 11.75904280 6.07778076
6.47918025 5.80092052 10.21404201
0.77145393 11.80118357 7.48659899
0.73285858 5.82941604 8.83267587
2.67566516 7.79399394 0.68092054
2.68136306 9.74288176 4.80683449
4.59188401 7.79836879 2.08502304
4.59973892 9.72539478 3.44418602
2.68783378 13.64930400 4.69550277
4.64727328 13.70946943 3.38800144
2.70625649 11.61866245 0.74058660
2.64538542 5.81183510 4.78956629
4.60928269 11.67407821 2.15409226
4.56266047 5.81074076 3.40329487
2.67244099 7.79334762 6.12154010
2.68871542 9.73823111 10.18143584
4.59112758 7.81233113 7.51375272
4.59794054 9.78975068 8.80112590
2.70081055 13.59851636 10.31749558
4.59926572 13.69369273 8.89885089
2.68988588 11.72848952 6.08490919
2.64845809 5.80142806 10.21566468
4.60597852 11.77042869 7.48671224
4.56324447 5.82014083 8.83059804
4.60225295 16.72976795 8.06579613
2.57067663 14.98640301 5.70976129
0.86529373 14.93452431 2.27073141
2.56288188 4.50786327 5.85835388
0.64520336 4.49093093 2.34046864
2.78275583 14.92963180 0.50581513
0.86672351 15.25304205 8.38844152
2.56281299 4.49655436 0.44508963
0.64854317 4.54724830 7.73888877
6.63229251 15.00759116 5.80378915
4.72627302 14.96504492 2.26456014
6.39284178 4.51928209 5.86303471
4.47987431 4.50249260 2.33962691
6.60649844 14.94456742 0.47549172
4.55028479 15.11148708 8.04299161
6.39477227 4.49627147 0.44361663
4.47807341 4.53293646 7.74269146
0.09764475 15.04556830 1.62084857
7.15299310 4.43651557 6.51537307
1.40381432 4.40155857 1.68873457
2.01368444 15.04184079 1.15753717
0.63488017 15.90021485 7.68941755
7.15309954 4.40600864 1.09584119
1.41076407 4.45254502 7.09036687
7.28653496 15.73957305 5.76215532
3.94253805 15.06968138 1.62921157
3.32164940 4.42360705 6.51172037
5.23836052 4.41163840 1.68780419
5.84777330 15.04381953 1.14131477
3.32171668 4.40811704 1.09667187
5.23928078 4.44507937 7.09185082
3.39583449 19.01042898 7.01968095
3.48870643 17.40989545 6.94409355
6.09091212 17.19411496 7.81417587
2.28264844 17.24963835 4.18348223
4.17239787 17.23708896 9.50546359
1.07910403 16.83853056 6.23690891
3.33434815 19.91029419 7.16684173
4.31467619 17.57344243 5.21643664
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2365
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2103798E+04 (-0.1160278E+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 = 23681.93941379
-Hartree energ DENC = -37858.67844598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21073076
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02196757
eigenvalues EBANDS = -529.78349381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.79752522 eV
energy without entropy = 2103.77555764 energy(sigma->0) = 2103.79020269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240173E+04 (-0.2151006E+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 = 23681.93941379
-Hartree energ DENC = -37858.67844598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21073076
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01477701
eigenvalues EBANDS = -2769.94971391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.37588544 eV
energy without entropy = -136.39066245 energy(sigma->0) = -136.38081111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3271386E+03 (-0.3223379E+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 = 23681.93941379
-Hartree energ DENC = -37858.67844598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21073076
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02696333
eigenvalues EBANDS = -3097.04658092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.51449279 eV
energy without entropy = -463.48752946 energy(sigma->0) = -463.50550502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1321566E+02 (-0.1316532E+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 = 23681.93941379
-Hartree energ DENC = -37858.67844598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21073076
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02791628
eigenvalues EBANDS = -3110.26129044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.73015527 eV
energy without entropy = -476.70223899 energy(sigma->0) = -476.72084984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4742823E+00 (-0.4739665E+00)
number of electron 325.9999935 magnetization
augmentation part 12.2570610 magnetization
Broyden mixing:
rms(total) = 0.42815E+01 rms(broyden)= 0.42781E+01
rms(prec ) = 0.44774E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -37858.67844598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21073076
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02793580
eigenvalues EBANDS = -3110.73555320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.20443755 eV
energy without entropy = -477.17650175 energy(sigma->0) = -477.19512562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2934252E+02 (-0.1479579E+02)
number of electron 325.9999921 magnetization
augmentation part 9.3713535 magnetization
Broyden mixing:
rms(total) = 0.27229E+01 rms(broyden)= 0.27203E+01
rms(prec ) = 0.27765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38266.33343652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.73509386
PAW double counting = 19873.21625001 -19204.40149233
entropy T*S EENTRO = 0.03035434
eigenvalues EBANDS = -2693.92997919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.86192183 eV
energy without entropy = -447.89227617 energy(sigma->0) = -447.87203994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2668132E+01 (-0.2550090E+01)
number of electron 325.9999935 magnetization
augmentation part 8.8732991 magnetization
Broyden mixing:
rms(total) = 0.12621E+01 rms(broyden)= 0.12618E+01
rms(prec ) = 0.12918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
1.0915 1.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38307.52365937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35532957
PAW double counting = 26730.49251559 -26061.47596790
entropy T*S EENTRO = -0.02891528
eigenvalues EBANDS = -2653.83438081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19379022 eV
energy without entropy = -445.16487494 energy(sigma->0) = -445.18415179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1667522E+00 (-0.9241405E+00)
number of electron 325.9999957 magnetization
augmentation part 9.4853063 magnetization
Broyden mixing:
rms(total) = 0.97961E+00 rms(broyden)= 0.97508E+00
rms(prec ) = 0.10937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
1.5890 0.7793 0.7793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38314.26128351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.98942531
PAW double counting = 30612.93546563 -29943.28391404
entropy T*S EENTRO = -0.00094475
eigenvalues EBANDS = -2649.56057906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36054241 eV
energy without entropy = -445.35959766 energy(sigma->0) = -445.36022750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.6726906E+00 (-0.8134014E+00)
number of electron 325.9999924 magnetization
augmentation part 9.0760804 magnetization
Broyden mixing:
rms(total) = 0.68643E+00 rms(broyden)= 0.67956E+00
rms(prec ) = 0.74047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.1685 0.8918 0.8918 0.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38342.98950690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.97377859
PAW double counting = 32527.44061751 -31858.23591174
entropy T*S EENTRO = 0.00484832
eigenvalues EBANDS = -2624.04834675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03323298 eV
energy without entropy = -446.03808131 energy(sigma->0) = -446.03484909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3399573E+00 (-0.1255129E+00)
number of electron 325.9999925 magnetization
augmentation part 9.0268770 magnetization
Broyden mixing:
rms(total) = 0.57369E+00 rms(broyden)= 0.57345E+00
rms(prec ) = 0.63914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.2888 1.0513 1.0513 0.5989 0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38368.70554233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30480401
PAW double counting = 34472.75499528 -33803.62544066
entropy T*S EENTRO = 0.00378501
eigenvalues EBANDS = -2600.24716500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69327570 eV
energy without entropy = -445.69706071 energy(sigma->0) = -445.69453737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.8120218E+00 (-0.8261939E-01)
number of electron 325.9999926 magnetization
augmentation part 9.0511698 magnetization
Broyden mixing:
rms(total) = 0.40396E+00 rms(broyden)= 0.40385E+00
rms(prec ) = 0.46183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
2.4176 1.1348 1.1348 0.7091 0.7091 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38370.03848342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39126276
PAW double counting = 34497.27572819 -33827.85771565
entropy T*S EENTRO = 0.02125912
eigenvalues EBANDS = -2598.49459287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88125387 eV
energy without entropy = -444.90251299 energy(sigma->0) = -444.88834025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2261344E+00 (-0.8300390E-01)
number of electron 325.9999934 magnetization
augmentation part 9.1823685 magnetization
Broyden mixing:
rms(total) = 0.84056E-01 rms(broyden)= 0.79476E-01
rms(prec ) = 0.90403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
2.4593 1.1974 0.7660 0.7660 0.9378 0.9378 0.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38372.33601979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45976392
PAW double counting = 34518.16319588 -33848.62910395
entropy T*S EENTRO = -0.02784983
eigenvalues EBANDS = -2596.10639366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65511943 eV
energy without entropy = -444.62726960 energy(sigma->0) = -444.64583616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2618946E-01 (-0.7832468E-02)
number of electron 325.9999934 magnetization
augmentation part 9.1871594 magnetization
Broyden mixing:
rms(total) = 0.93127E-01 rms(broyden)= 0.93087E-01
rms(prec ) = 0.10662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.4725 1.3964 0.9101 0.9101 0.8390 0.8390 0.6300 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38373.76645725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62269969
PAW double counting = 34564.57383362 -33895.05528275
entropy T*S EENTRO = -0.02616629
eigenvalues EBANDS = -2594.85122392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68130889 eV
energy without entropy = -444.65514260 energy(sigma->0) = -444.67258680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3789953E-02 (-0.1310819E-02)
number of electron 325.9999935 magnetization
augmentation part 9.1934930 magnetization
Broyden mixing:
rms(total) = 0.40655E-01 rms(broyden)= 0.40205E-01
rms(prec ) = 0.46091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
2.5663 2.1718 1.0853 1.0853 0.8377 0.8377 0.7192 0.7192 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38375.61884954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73638959
PAW double counting = 34612.85782055 -33943.36040560
entropy T*S EENTRO = -0.03423744
eigenvalues EBANDS = -2593.07952450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67751894 eV
energy without entropy = -444.64328150 energy(sigma->0) = -444.66610646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6646513E-02 (-0.1374594E-02)
number of electron 325.9999935 magnetization
augmentation part 9.1803128 magnetization
Broyden mixing:
rms(total) = 0.48100E-01 rms(broyden)= 0.48094E-01
rms(prec ) = 0.55809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
2.5936 2.4305 0.8744 0.8744 1.0598 1.0598 0.7276 0.7276 0.7462 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38378.04347941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90023889
PAW double counting = 34643.75400326 -33974.26564589
entropy T*S EENTRO = -0.03122464
eigenvalues EBANDS = -2590.81934566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68416545 eV
energy without entropy = -444.65294081 energy(sigma->0) = -444.67375724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4102045E-03 (-0.4319683E-03)
number of electron 325.9999935 magnetization
augmentation part 9.1895520 magnetization
Broyden mixing:
rms(total) = 0.30728E-01 rms(broyden)= 0.30644E-01
rms(prec ) = 0.34671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
2.5543 2.5543 0.9786 0.9786 1.0421 1.0421 0.7519 0.7519 0.7712 0.4769
0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38378.73156093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91051916
PAW double counting = 34619.73185428 -33950.22726106
entropy T*S EENTRO = -0.03474924
eigenvalues EBANDS = -2590.15466586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68457566 eV
energy without entropy = -444.64982642 energy(sigma->0) = -444.67299258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1368536E-02 (-0.3500396E-03)
number of electron 325.9999936 magnetization
augmentation part 9.2126972 magnetization
Broyden mixing:
rms(total) = 0.31646E-01 rms(broyden)= 0.31166E-01
rms(prec ) = 0.36212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
2.5423 2.2214 1.2903 1.0786 1.0786 0.7817 0.7817 0.7846 0.7846 0.4648
0.6142 0.6142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38378.83238609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88734221
PAW double counting = 34587.92585852 -33918.40730905
entropy T*S EENTRO = -0.04258502
eigenvalues EBANDS = -2590.03815276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68594419 eV
energy without entropy = -444.64335917 energy(sigma->0) = -444.67174919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3344773E-03 (-0.1729478E-03)
number of electron 325.9999936 magnetization
augmentation part 9.2057059 magnetization
Broyden mixing:
rms(total) = 0.95005E-02 rms(broyden)= 0.93215E-02
rms(prec ) = 0.10935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
2.5697 2.3369 1.1973 1.0939 1.0939 0.9344 0.9344 0.8695 0.8695 0.7005
0.7005 0.4796 0.4796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38378.89593410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88945477
PAW double counting = 34585.86286800 -33916.34628936
entropy T*S EENTRO = -0.03739160
eigenvalues EBANDS = -2589.97960542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68560972 eV
energy without entropy = -444.64821812 energy(sigma->0) = -444.67314585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1665057E-02 (-0.1321844E-03)
number of electron 325.9999936 magnetization
augmentation part 9.2025966 magnetization
Broyden mixing:
rms(total) = 0.70112E-02 rms(broyden)= 0.69534E-02
rms(prec ) = 0.86962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
3.0911 2.4152 1.4037 1.4037 1.0308 1.0308 0.9830 0.9830 0.7404 0.7404
0.4680 0.6259 0.5931 0.5931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.34798874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91115206
PAW double counting = 34588.02058823 -33918.51484858
entropy T*S EENTRO = -0.03612118
eigenvalues EBANDS = -2589.54134455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68727477 eV
energy without entropy = -444.65115359 energy(sigma->0) = -444.67523438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1732942E-02 (-0.7289223E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2012295 magnetization
Broyden mixing:
rms(total) = 0.10046E-01 rms(broyden)= 0.10038E-01
rms(prec ) = 0.11365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
3.2714 2.4147 1.9691 1.0930 1.0930 0.8096 0.8096 0.9181 0.9181 0.8473
0.8473 0.8296 0.4690 0.5709 0.5709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.70009124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93490886
PAW double counting = 34592.57626009 -33923.07713484
entropy T*S EENTRO = -0.03570128
eigenvalues EBANDS = -2589.20853730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68900772 eV
energy without entropy = -444.65330644 energy(sigma->0) = -444.67710729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9097212E-03 (-0.2430185E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2028279 magnetization
Broyden mixing:
rms(total) = 0.56938E-02 rms(broyden)= 0.56876E-02
rms(prec ) = 0.66080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
3.4051 2.4661 1.4196 1.4196 1.2243 1.2243 0.9753 0.9753 0.8711 0.8711
0.7525 0.7525 0.6947 0.4683 0.5624 0.5624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.76541732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93350867
PAW double counting = 34587.68619355 -33918.18503426
entropy T*S EENTRO = -0.03630209
eigenvalues EBANDS = -2589.14415397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68991744 eV
energy without entropy = -444.65361535 energy(sigma->0) = -444.67781674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6828618E-03 (-0.2396084E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2059914 magnetization
Broyden mixing:
rms(total) = 0.47790E-02 rms(broyden)= 0.47190E-02
rms(prec ) = 0.56231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
3.0831 2.3848 1.6203 1.6203 1.1917 1.1917 0.9964 0.9964 0.8219 0.8219
0.8441 0.8441 0.4686 0.6474 0.6474 0.5834 0.5834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.68464795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92972880
PAW double counting = 34585.84620660 -33916.34114678
entropy T*S EENTRO = -0.03772497
eigenvalues EBANDS = -2589.22430400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69060030 eV
energy without entropy = -444.65287533 energy(sigma->0) = -444.67802531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3544279E-03 (-0.1193761E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2073887 magnetization
Broyden mixing:
rms(total) = 0.70286E-02 rms(broyden)= 0.70185E-02
rms(prec ) = 0.81395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
3.6555 2.7457 2.3721 1.4449 1.4449 0.9922 0.9922 1.1672 1.1672 0.8309
0.8309 0.7395 0.7395 0.7215 0.7215 0.4684 0.5654 0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.56310504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92422939
PAW double counting = 34586.36761648 -33916.86083333
entropy T*S EENTRO = -0.03819653
eigenvalues EBANDS = -2589.34195369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69095473 eV
energy without entropy = -444.65275820 energy(sigma->0) = -444.67822255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.9944176E-03 (-0.1537615E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2040443 magnetization
Broyden mixing:
rms(total) = 0.28975E-02 rms(broyden)= 0.27781E-02
rms(prec ) = 0.31494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
4.5191 2.7160 2.1138 1.6224 1.6224 1.0191 1.0191 1.1104 1.1104 0.9552
0.9552 0.7913 0.7913 0.7243 0.7243 0.4684 0.5709 0.5709 0.6223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.53892132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92825343
PAW double counting = 34590.38180350 -33920.87800736
entropy T*S EENTRO = -0.03668211
eigenvalues EBANDS = -2589.36968328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69194915 eV
energy without entropy = -444.65526704 energy(sigma->0) = -444.67972178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2550128E-03 (-0.1170222E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2049776 magnetization
Broyden mixing:
rms(total) = 0.17098E-02 rms(broyden)= 0.16962E-02
rms(prec ) = 0.19475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
5.1603 2.7194 2.3040 1.7365 1.7365 1.1664 1.1664 1.0029 1.0029 0.9307
0.9307 0.8071 0.8071 0.7414 0.7414 0.7671 0.4685 0.5670 0.5670 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.45777453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92782731
PAW double counting = 34591.54883766 -33922.04490347
entropy T*S EENTRO = -0.03740004
eigenvalues EBANDS = -2589.45007907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69220416 eV
energy without entropy = -444.65480412 energy(sigma->0) = -444.67973748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.9932914E-04 (-0.2018475E-05)
number of electron 325.9999936 magnetization
augmentation part 9.2058681 magnetization
Broyden mixing:
rms(total) = 0.35900E-02 rms(broyden)= 0.35797E-02
rms(prec ) = 0.41636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
5.9208 2.6897 2.3718 1.9407 1.9407 1.0246 1.0246 1.1788 1.1788 1.0706
0.9193 0.9193 0.8164 0.8164 0.4684 0.6902 0.6902 0.7808 0.7012 0.5711
0.5711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.41861762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92694286
PAW double counting = 34591.06065520 -33921.55537253
entropy T*S EENTRO = -0.03777154
eigenvalues EBANDS = -2589.48942785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69230349 eV
energy without entropy = -444.65453195 energy(sigma->0) = -444.67971297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4731292E-04 (-0.2093105E-05)
number of electron 325.9999936 magnetization
augmentation part 9.2059690 magnetization
Broyden mixing:
rms(total) = 0.36128E-02 rms(broyden)= 0.36124E-02
rms(prec ) = 0.41582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
6.4217 2.7668 2.2826 1.9057 1.9057 1.6519 1.1902 1.1902 0.9940 0.9940
0.9194 0.9194 0.8023 0.8023 0.8101 0.8101 0.7312 0.7312 0.4684 0.5691
0.5691 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.38539079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92624066
PAW double counting = 34589.93554949 -33920.42939739
entropy T*S EENTRO = -0.03770087
eigenvalues EBANDS = -2589.52293989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69235080 eV
energy without entropy = -444.65464993 energy(sigma->0) = -444.67978384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2137959E-04 (-0.4105992E-06)
number of electron 325.9999936 magnetization
augmentation part 9.2053445 magnetization
Broyden mixing:
rms(total) = 0.17392E-02 rms(broyden)= 0.17300E-02
rms(prec ) = 0.19901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
7.1761 2.7558 2.5386 1.8344 1.8344 1.5011 1.5011 1.0277 1.0277 1.0290
1.0290 1.0176 1.0176 0.8132 0.8132 0.8773 0.8773 0.7217 0.7217 0.4684
0.5695 0.5695 0.6556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.33757413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92579614
PAW double counting = 34590.14990217 -33920.64401752
entropy T*S EENTRO = -0.03737330
eigenvalues EBANDS = -2589.57039353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69237218 eV
energy without entropy = -444.65499888 energy(sigma->0) = -444.67991441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2417209E-04 (-0.1135389E-05)
number of electron 325.9999936 magnetization
augmentation part 9.2043245 magnetization
Broyden mixing:
rms(total) = 0.11515E-02 rms(broyden)= 0.11126E-02
rms(prec ) = 0.12576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
7.3414 2.8780 2.5558 1.9109 1.9109 1.5527 1.5527 1.0147 1.0147 1.1147
1.1147 0.9809 0.9809 0.8154 0.8154 0.8698 0.8698 0.7205 0.7205 0.4684
0.5696 0.5696 0.6835 0.6835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.30127670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92660543
PAW double counting = 34591.15219101 -33921.64732480
entropy T*S EENTRO = -0.03692148
eigenvalues EBANDS = -2589.60695779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69239635 eV
energy without entropy = -444.65547487 energy(sigma->0) = -444.68008919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8109659E-05 (-0.3872087E-06)
number of electron 325.9999936 magnetization
augmentation part 9.2043245 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23681.93941379
-Hartree energ DENC = -38379.28225209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92589123
PAW double counting = 34590.83542559 -33921.33022686
entropy T*S EENTRO = -0.03711877
eigenvalues EBANDS = -2589.62541156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69240446 eV
energy without entropy = -444.65528569 energy(sigma->0) = -444.68003154
--------------------------------------------------------------------------------------------------------
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 -89.7186 2 -89.7475 3 -89.7150 4 -89.7262 5 -89.8727
6 -89.8389 7 -89.5778 8 -90.0642 9 -89.5880 10 -90.0566
11 -90.6738 12 -89.6889 13 -89.7380 14 -89.7122 15 -89.8116
16 -89.8728 17 -89.9350 18 -89.7182 19 -90.0501 20 -89.7526
21 -90.0634 22 -89.7171 23 -89.7616 24 -89.7206 25 -89.7147
26 -89.9737 27 -89.9192 28 -89.5761 29 -90.0671 30 -89.6096
31 -90.0613 32 -89.6922 33 -89.7426 34 -89.6999 35 -89.7851
36 -89.8693 37 -90.0872 38 -89.7539 39 -90.0502 40 -89.7741
41 -90.0626 42 -90.5582 43 -76.4936 44 -76.6366 45 -76.8507
46 -76.8505 47 -76.5722 48 -76.0145 49 -76.8527 50 -76.8563
51 -76.3226 52 -76.6674 53 -76.8456 54 -76.8522 55 -76.5999
56 -76.6843 57 -76.8539 58 -76.8477 59 -39.8114 60 -40.1606
61 -40.1882 62 -39.7100 63 -39.9455 64 -40.1859 65 -40.1624
66 -40.1507 67 -39.7751 68 -40.1692 69 -40.1864 70 -39.7423
71 -40.1882 72 -40.1555 73 -38.9955 74 -69.2713 75 -80.8906
76 -80.0214 77 -80.7453 78 -80.8068 79 -78.2892 80 -79.8595
E-fermi : -0.7204 XC(G=0): -5.5255 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3104 2.00000
2 -25.0930 2.00000
3 -24.7724 2.00000
4 -24.1429 2.00000
5 -23.1234 2.00000
6 -22.9268 2.00000
7 -21.5892 2.00000
8 -21.5458 2.00000
9 -21.4364 2.00000
10 -21.0595 2.00000
11 -21.0578 2.00000
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14 -20.8618 2.00000
15 -20.7950 2.00000
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17 -20.6194 2.00000
18 -20.5591 2.00000
19 -20.5534 2.00000
20 -20.4192 2.00000
21 -20.2487 2.00000
22 -20.0743 2.00000
23 -15.7496 2.00000
24 -12.2461 2.00000
25 -11.5713 2.00000
26 -11.2554 2.00000
27 -11.1690 2.00000
28 -10.8617 2.00000
29 -10.8111 2.00000
30 -10.6166 2.00000
31 -10.5151 2.00000
32 -10.3577 2.00000
33 -10.3151 2.00000
34 -10.2071 2.00000
35 -10.1803 2.00000
36 -10.1120 2.00000
37 -10.0749 2.00000
38 -9.9681 2.00000
39 -9.9136 2.00000
40 -9.9071 2.00000
41 -9.6252 2.00000
42 -9.5749 2.00000
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44 -9.4828 2.00000
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49 -8.9582 2.00000
50 -8.7721 2.00000
51 -8.7407 2.00000
52 -8.6075 2.00000
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55 -8.2595 2.00000
56 -8.0306 2.00000
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60 -7.6668 2.00000
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62 -7.5179 2.00000
63 -7.4988 2.00000
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65 -7.1827 2.00000
66 -7.0604 2.00000
67 -7.0085 2.00000
68 -6.9329 2.00000
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70 -6.8256 2.00000
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72 -6.7628 2.00000
73 -6.7225 2.00000
74 -6.6559 2.00000
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76 -6.5508 2.00000
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78 -6.2322 2.00000
79 -6.1985 2.00000
80 -6.1393 2.00000
81 -5.9935 2.00000
82 -5.8303 2.00000
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84 -5.7221 2.00000
85 -5.6975 2.00000
86 -5.6236 2.00000
87 -5.5901 2.00000
88 -5.5501 2.00000
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90 -5.4446 2.00000
91 -5.4205 2.00000
92 -5.2294 2.00000
93 -5.1889 2.00000
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95 -5.0611 2.00000
96 -4.9616 2.00000
97 -4.8948 2.00000
98 -4.8775 2.00000
99 -4.8722 2.00000
100 -4.8077 2.00000
101 -4.7444 2.00000
102 -4.7013 2.00000
103 -4.6342 2.00000
104 -4.5946 2.00000
105 -4.5584 2.00000
106 -4.5241 2.00000
107 -4.5119 2.00000
108 -4.4716 2.00000
109 -4.4419 2.00000
110 -4.4158 2.00000
111 -4.3489 2.00000
112 -4.3187 2.00000
113 -4.2995 2.00000
114 -4.2829 2.00000
115 -4.2179 2.00000
116 -4.1989 2.00000
117 -4.1011 2.00000
118 -4.0642 2.00000
119 -4.0291 2.00000
120 -3.9921 2.00000
121 -3.9764 2.00000
122 -3.9161 2.00000
123 -3.8445 2.00000
124 -3.7170 2.00000
125 -3.6584 2.00000
126 -3.6180 2.00000
127 -3.5850 2.00000
128 -3.5511 2.00000
129 -3.4759 2.00000
130 -3.4028 2.00000
131 -3.3721 2.00000
132 -3.3243 2.00000
133 -3.3102 2.00000
134 -3.2589 2.00000
135 -3.2231 2.00000
136 -3.0697 2.00000
137 -3.0327 2.00000
138 -2.5765 2.00000
139 -2.5241 2.00000
140 -2.5167 2.00000
141 -2.4814 2.00000
142 -2.4414 2.00000
143 -2.3399 2.00000
144 -2.2718 2.00000
145 -2.2302 2.00000
146 -2.2138 2.00000
147 -2.2045 2.00000
148 -2.1763 2.00000
149 -2.1259 2.00000
150 -2.1205 2.00000
151 -2.1053 2.00000
152 -2.0514 2.00000
153 -1.9668 2.00000
154 -1.9160 2.00000
155 -1.8441 2.00000
156 -1.8273 2.00000
157 -1.7306 2.00000
158 -1.6427 2.00000
159 -1.5265 2.00000
160 -1.3236 2.00017
161 -1.0656 2.03489
162 -0.8362 1.82067
163 -0.6693 0.58235
164 -0.5281 -0.04144
165 0.4206 -0.00000
166 0.7434 -0.00000
167 0.7509 -0.00000
168 0.8177 -0.00000
169 0.8203 -0.00000
170 0.8225 -0.00000
171 0.9881 -0.00000
172 1.0223 -0.00000
173 1.0732 -0.00000
174 1.1014 -0.00000
175 1.1752 -0.00000
176 1.3053 -0.00000
177 1.3444 -0.00000
178 1.4877 -0.00000
179 1.6470 -0.00000
180 1.7208 -0.00000
181 1.7971 -0.00000
182 1.8148 -0.00000
183 2.1755 -0.00000
184 2.1869 -0.00000
185 2.2559 -0.00000
186 2.3355 -0.00000
187 2.3396 -0.00000
188 2.3952 -0.00000
189 2.5094 -0.00000
190 2.5392 -0.00000
191 2.5855 -0.00000
192 2.5943 -0.00000
193 2.6289 -0.00000
194 2.6511 -0.00000
195 2.6918 -0.00000
196 2.9150 -0.00000
197 2.9254 -0.00000
198 2.9900 -0.00000
199 3.1015 -0.00000
200 3.2277 -0.00000
201 3.2806 -0.00000
202 3.2978 -0.00000
203 3.3060 -0.00000
204 3.3426 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3083 2.00000
2 -25.0939 2.00000
3 -24.7721 2.00000
4 -24.1421 2.00000
5 -23.1229 2.00000
6 -22.9257 2.00000
7 -21.4326 2.00000
8 -21.4301 2.00000
9 -21.3990 2.00000
10 -21.3971 2.00000
11 -21.2699 2.00000
12 -21.2459 2.00000
13 -20.7516 2.00000
14 -20.7399 2.00000
15 -20.7378 2.00000
16 -20.7008 2.00000
17 -20.6978 2.00000
18 -20.5545 2.00000
19 -20.4294 2.00000
20 -20.4177 2.00000
21 -20.3923 2.00000
22 -20.0770 2.00000
23 -15.7486 2.00000
24 -11.7188 2.00000
25 -11.7114 2.00000
26 -11.0951 2.00000
27 -11.0876 2.00000
28 -10.8801 2.00000
29 -10.8319 2.00000
30 -10.7089 2.00000
31 -10.7018 2.00000
32 -10.6401 2.00000
33 -10.5443 2.00000
34 -10.4254 2.00000
35 -10.4218 2.00000
36 -10.2486 2.00000
37 -10.1821 2.00000
38 -10.1720 2.00000
39 -10.1509 2.00000
40 -9.6824 2.00000
41 -9.5994 2.00000
42 -9.5821 2.00000
43 -9.4655 2.00000
44 -9.4415 2.00000
45 -9.3230 2.00000
46 -9.2741 2.00000
47 -9.2685 2.00000
48 -9.2316 2.00000
49 -9.1895 2.00000
50 -8.6848 2.00000
51 -8.5652 2.00000
52 -8.5493 2.00000
53 -8.3380 2.00000
54 -8.3274 2.00000
55 -8.2582 2.00000
56 -8.1691 2.00000
57 -7.9992 2.00000
58 -7.8527 2.00000
59 -7.6942 2.00000
60 -7.4279 2.00000
61 -7.4140 2.00000
62 -7.3921 2.00000
63 -7.3384 2.00000
64 -7.2689 2.00000
65 -7.2262 2.00000
66 -7.1755 2.00000
67 -7.0163 2.00000
68 -6.7986 2.00000
69 -6.7865 2.00000
70 -6.7452 2.00000
71 -6.6062 2.00000
72 -6.5330 2.00000
73 -6.5216 2.00000
74 -6.3488 2.00000
75 -6.2431 2.00000
76 -6.0714 2.00000
77 -5.9337 2.00000
78 -5.8946 2.00000
79 -5.8583 2.00000
80 -5.8397 2.00000
81 -5.7801 2.00000
82 -5.7570 2.00000
83 -5.7120 2.00000
84 -5.6607 2.00000
85 -5.5972 2.00000
86 -5.5728 2.00000
87 -5.4139 2.00000
88 -5.3568 2.00000
89 -5.3339 2.00000
90 -5.3137 2.00000
91 -5.2510 2.00000
92 -5.2461 2.00000
93 -5.2403 2.00000
94 -5.1397 2.00000
95 -5.0955 2.00000
96 -5.0652 2.00000
97 -5.0278 2.00000
98 -4.9446 2.00000
99 -4.9131 2.00000
100 -4.8858 2.00000
101 -4.8523 2.00000
102 -4.8121 2.00000
103 -4.7932 2.00000
104 -4.7806 2.00000
105 -4.7089 2.00000
106 -4.6542 2.00000
107 -4.5778 2.00000
108 -4.4866 2.00000
109 -4.4386 2.00000
110 -4.4190 2.00000
111 -4.3801 2.00000
112 -4.3732 2.00000
113 -4.3554 2.00000
114 -4.2969 2.00000
115 -4.2605 2.00000
116 -4.2192 2.00000
117 -4.1728 2.00000
118 -4.1413 2.00000
119 -4.0891 2.00000
120 -4.0528 2.00000
121 -4.0429 2.00000
122 -3.9055 2.00000
123 -3.8890 2.00000
124 -3.8240 2.00000
125 -3.7843 2.00000
126 -3.7782 2.00000
127 -3.7000 2.00000
128 -3.6556 2.00000
129 -3.6240 2.00000
130 -3.5431 2.00000
131 -3.4918 2.00000
132 -3.3032 2.00000
133 -3.2785 2.00000
134 -3.2371 2.00000
135 -3.2282 2.00000
136 -3.1648 2.00000
137 -3.1434 2.00000
138 -3.1029 2.00000
139 -2.9858 2.00000
140 -2.9678 2.00000
141 -2.9294 2.00000
142 -2.8837 2.00000
143 -2.8017 2.00000
144 -2.7686 2.00000
145 -2.5971 2.00000
146 -2.5030 2.00000
147 -2.4832 2.00000
148 -2.4631 2.00000
149 -2.2837 2.00000
150 -2.2119 2.00000
151 -2.2034 2.00000
152 -2.1049 2.00000
153 -2.0870 2.00000
154 -2.0755 2.00000
155 -2.0280 2.00000
156 -1.9198 2.00000
157 -1.9082 2.00000
158 -1.8111 2.00000
159 -1.7615 2.00000
160 -1.7393 2.00000
161 -1.7245 2.00000
162 -1.5822 2.00000
163 -1.5645 2.00000
164 -0.6713 0.59731
165 0.4911 -0.00000
166 0.5025 -0.00000
167 0.9548 -0.00000
168 0.9565 -0.00000
169 1.6391 -0.00000
170 1.6758 -0.00000
171 1.7063 -0.00000
172 1.7321 -0.00000
173 1.7608 -0.00000
174 1.7726 -0.00000
175 1.9001 -0.00000
176 1.9116 -0.00000
177 2.0815 -0.00000
178 2.1101 -0.00000
179 2.2973 -0.00000
180 2.3093 -0.00000
181 2.3635 -0.00000
182 2.3839 -0.00000
183 2.4750 -0.00000
184 2.4852 -0.00000
185 2.4912 -0.00000
186 2.5094 -0.00000
187 2.5237 -0.00000
188 2.5331 -0.00000
189 2.6968 -0.00000
190 2.7207 -0.00000
191 2.7498 -0.00000
192 2.7973 -0.00000
193 2.9214 -0.00000
194 2.9679 -0.00000
195 3.4281 -0.00000
196 3.4468 -0.00000
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198 3.5513 -0.00000
199 3.5988 -0.00000
200 3.6025 -0.00000
201 3.6316 -0.00000
202 3.6510 -0.00000
203 3.6961 -0.00000
204 3.7711 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3098 2.00000
2 -25.0925 2.00000
3 -24.7720 2.00000
4 -24.1424 2.00000
5 -23.1230 2.00000
6 -22.9262 2.00000
7 -21.5725 2.00000
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10 -21.0587 2.00000
11 -21.0580 2.00000
12 -21.0561 2.00000
13 -21.0518 2.00000
14 -20.8617 2.00000
15 -20.7950 2.00000
16 -20.7535 2.00000
17 -20.5964 2.00000
18 -20.5803 2.00000
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20 -20.4182 2.00000
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22 -20.0756 2.00000
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25 -11.9722 2.00000
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32 -10.2107 2.00000
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34 -10.1631 2.00000
35 -10.0980 2.00000
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105 -4.6234 2.00000
106 -4.5724 2.00000
107 -4.5016 2.00000
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112 -4.3416 2.00000
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117 -4.1596 2.00000
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120 -3.9341 2.00000
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125 -3.5017 2.00000
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127 -3.4263 2.00000
128 -3.3492 2.00000
129 -3.3119 2.00000
130 -3.3099 2.00000
131 -3.2958 2.00000
132 -3.2711 2.00000
133 -3.2391 2.00000
134 -3.2067 2.00000
135 -3.0325 2.00000
136 -2.9997 2.00000
137 -2.8531 2.00000
138 -2.8300 2.00000
139 -2.7239 2.00000
140 -2.6790 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29796.16874-35434.41288 29320.11789 152.00839 -27.25745 24.11728
Hartree 34219.12644-29102.47877 33262.48614 74.08853 -9.61121 36.32854
E(xc) -1328.32377 -1329.48614 -1327.38515 0.33457 -0.15304 -0.14522
Local -68280.97959 60274.24180-66800.84200 -223.30265 30.86191 -71.50282
n-local 894.40094 904.00297 909.91251 0.10234 -0.09582 1.79160
augment -22.30854 -20.36808 -24.88891 -0.41495 0.33928 1.52699
Kinetic 4576.16086 4544.33250 4496.10128 -5.12001 7.89246 6.84561
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1982854 -19.6119503 -19.9415825 -2.3037844 1.9761192 -1.0380085
in kB -0.9128026 -14.9395442 -15.1906439 -1.7549243 1.5053230 -0.7907104
external PRESSURE = -10.3476636 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.867E+02 0.308E+02 -.454E+02 0.877E+02 -.352E+02 0.507E+01 -.995E+00 0.443E+01 0.175E-03 -.418E-03 -.107E-03
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.810E+00 -.468E+01 0.666E-04 0.297E-03 0.538E-05
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.111E+03 -.360E+02 -.531E+01 0.863E+00 0.470E+01 0.932E-04 0.110E-03 -.683E-04
0.400E+02 -.845E+02 -.283E+02 -.449E+02 0.855E+02 0.326E+02 0.499E+01 -.997E+00 -.434E+01 -.155E-03 -.401E-03 -.872E-04
0.230E+02 -.116E+03 0.178E+02 -.249E+02 0.121E+03 -.233E+02 0.178E+01 -.548E+01 0.553E+01 0.206E-04 -.827E-03 0.466E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.868E+00 -.470E+01 0.976E-04 0.114E-03 0.112E-03
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.892E+00 0.464E+01 0.971E-04 0.296E-03 -.696E-04
-.302E+02 -.119E+03 0.229E+02 0.353E+02 0.125E+03 -.232E+02 -.518E+01 -.608E+01 0.140E+00 -.707E-04 -.597E-03 0.122E-03
0.371E+02 -.834E+02 0.285E+02 -.422E+02 0.843E+02 -.327E+02 0.511E+01 -.940E+00 0.428E+01 0.118E-03 -.390E-03 -.111E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 0.633E-04 0.294E-03 0.284E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.873E+00 0.470E+01 0.581E-04 0.110E-03 -.424E-04
0.333E+02 -.840E+02 -.326E+02 -.382E+02 0.849E+02 0.370E+02 0.490E+01 -.905E+00 -.442E+01 -.117E-03 -.445E-03 -.129E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.855E+00 -.470E+01 0.933E-04 0.113E-03 0.109E-03
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.844E+00 0.465E+01 0.904E-04 0.297E-03 -.703E-04
0.103E+00 -.494E+02 0.640E+01 0.589E+00 0.377E+02 -.825E+01 -.613E+00 0.909E+01 0.152E+01 -.125E-03 0.618E-03 0.138E-03
0.395E+02 -.541E+03 -.885E+02 -.468E+02 0.556E+03 0.920E+02 0.708E+01 -.152E+02 -.356E+01 -.120E-02 -.359E-03 0.115E-02
-.217E+03 -.799E+03 -.722E+02 0.263E+03 0.815E+03 0.644E+02 -.454E+02 -.156E+02 0.774E+01 0.132E-02 -.341E-02 0.137E-02
0.973E+02 -.801E+03 0.361E+03 -.105E+03 0.820E+03 -.401E+03 0.759E+01 -.194E+02 0.406E+02 -.108E-02 -.192E-02 -.164E-02
0.520E+02 -.799E+03 -.335E+03 -.657E+02 0.815E+03 0.379E+03 0.136E+02 -.168E+02 -.439E+02 0.156E-03 -.298E-02 0.207E-02
0.203E+03 -.752E+03 -.146E+02 -.237E+03 0.763E+03 0.261E+02 0.330E+02 -.105E+02 -.112E+02 -.135E-02 -.302E-02 0.303E-04
0.299E+02 -.868E+03 -.540E+02 -.338E+02 0.923E+03 0.629E+02 0.364E+01 -.516E+02 -.836E+01 -.390E-03 0.215E-02 0.399E-03
-.233E+03 -.798E+03 0.264E+03 0.249E+03 0.809E+03 -.275E+03 -.158E+02 -.124E+02 0.108E+02 0.116E-02 -.510E-03 -.441E-02
-----------------------------------------------------------------------------------------------
-.104E+03 0.525E+02 0.471E+02 0.284E-13 0.114E-12 -.227E-12 0.104E+03 -.525E+02 -.470E+02 -.438E-03 -.339E-01 -.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50697 7.79346 0.67939 0.001769 -0.000734 -0.002843
6.51155 9.75836 4.81567 0.007826 -0.012611 0.022432
0.75897 7.78729 2.08557 0.002438 -0.002360 0.010352
0.76088 9.71196 3.44284 -0.009158 0.004838 -0.022769
6.58309 13.73036 4.73984 0.024800 0.258158 0.232175
0.78864 13.61341 3.31564 -0.012110 0.072838 -0.089754
6.49319 11.62447 0.71969 -0.014819 0.006836 0.008082
6.47909 5.82027 4.79104 0.001822 0.001011 0.009680
0.76061 11.61322 2.08188 0.002299 0.004967 -0.002552
0.73025 5.80118 3.40156 -0.000338 -0.000259 -0.010955
2.60358 16.64660 5.65979 0.278653 0.988034 -0.713033
6.51115 7.80310 6.12294 0.003346 -0.007456 -0.009500
6.50851 9.73571 10.17565 0.002594 0.014123 0.026948
0.76127 7.83033 7.52492 0.001246 -0.002304 0.008420
0.76880 9.81852 8.80973 -0.005333 -0.022392 -0.021969
6.52872 13.60794 10.29243 -0.115140 0.059279 0.049038
0.78252 13.67385 8.92993 0.017767 1.681568 -0.478988
6.52217 11.75904 6.07778 -0.008760 -0.005947 0.001454
6.47918 5.80092 10.21404 0.002438 0.002966 0.008822
0.77145 11.80118 7.48660 -0.017229 -0.184264 -0.088800
0.73286 5.82942 8.83268 0.002686 0.004567 -0.012040
2.67567 7.79399 0.68092 0.001235 -0.002709 -0.004910
2.68136 9.74288 4.80683 -0.011306 0.001502 0.005947
4.59188 7.79837 2.08502 0.001509 0.002385 0.011923
4.59974 9.72539 3.44419 0.007182 0.004439 -0.005063
2.68783 13.64930 4.69550 0.029914 0.624896 0.313088
4.64727 13.70947 3.38800 0.034029 -0.035649 -0.207924
2.70626 11.61866 0.74059 0.011233 0.024891 0.005330
2.64539 5.81184 4.78957 0.003930 0.003252 0.007358
4.60928 11.67408 2.15409 0.012635 -0.065484 -0.040924
4.56266 5.81074 3.40329 0.003040 0.002937 -0.008837
2.67244 7.79335 6.12154 0.002801 0.004823 -0.009290
2.68872 9.73823 10.18144 -0.004516 0.010120 0.029741
4.59113 7.81233 7.51375 0.004341 -0.000031 0.009189
4.59794 9.78975 8.80113 -0.002415 0.006081 -0.011744
2.70081 13.59852 10.31750 0.033377 0.096199 0.017248
4.59927 13.69369 8.89885 -0.006681 0.122309 0.034378
2.68989 11.72849 6.08491 0.008654 0.031265 0.042287
2.64846 5.80143 10.21566 0.002886 -0.000113 0.007163
4.60598 11.77043 7.48671 0.010276 0.017006 0.014614
4.56324 5.82014 8.83060 0.003354 0.000849 -0.007971
4.60225 16.72977 8.06580 -0.287910 0.138174 -0.214523
2.57068 14.98640 5.70976 0.798080 -0.001582 -0.773520
0.86529 14.93452 2.27073 -0.027832 -0.076465 0.061917
2.56288 4.50786 5.85835 0.002820 0.004359 -0.003985
0.64520 4.49093 2.34047 0.000079 -0.003662 0.001236
2.78276 14.92963 0.50582 0.003934 -0.112501 -0.075383
0.86672 15.25304 8.38844 0.230599 -1.024599 0.731390
2.56281 4.49655 0.44509 -0.001489 -0.007578 -0.001770
0.64854 4.54725 7.73889 -0.002950 -0.006002 -0.000373
6.63229 15.00759 5.80379 -0.061765 -0.211029 -0.174503
4.72627 14.96504 2.26456 -0.110336 -0.032443 0.214434
6.39284 4.51928 5.86303 0.001084 -0.003737 -0.004691
4.47987 4.50249 2.33963 0.000917 -0.001146 0.002316
6.60650 14.94457 0.47549 0.048524 -0.096084 -0.102684
4.55028 15.11149 8.04299 0.057897 -0.675621 0.203301
6.39477 4.49627 0.44362 -0.000040 -0.006348 -0.000886
4.47807 4.53294 7.74269 0.000599 -0.006997 0.000727
0.09764 15.04557 1.62085 0.016460 -0.023748 0.022223
7.15299 4.43652 6.51537 0.001479 0.006068 -0.001637
1.40381 4.40156 1.68873 0.001046 0.004883 0.001012
2.01368 15.04184 1.15754 0.015243 -0.009384 -0.036149
0.63488 15.90021 7.68942 -0.061181 -0.469468 -0.007050
7.15310 4.40601 1.09584 0.001760 0.002790 -0.001816
1.41076 4.45255 7.09037 0.002478 0.003752 -0.000602
7.28653 15.73957 5.76216 -0.087602 -0.085848 -0.180992
3.94254 15.06968 1.62921 0.025556 -0.041227 0.048757
3.32165 4.42361 6.51172 0.003443 0.006245 -0.002997
5.23836 4.41164 1.68780 0.000862 0.005235 0.000689
5.84777 15.04382 1.14131 -0.013033 -0.006413 -0.015871
3.32172 4.40812 1.09667 0.000546 0.005129 0.000379
5.23928 4.44508 7.09185 0.001861 0.002093 0.000194
3.39583 19.01043 7.01968 0.077547 -2.647649 -0.337026
3.48871 17.40990 6.94409 -0.145104 -0.630220 -0.041642
6.09091 17.19411 7.81418 0.347092 0.195575 -0.101816
2.28265 17.24964 4.18348 -0.364988 -0.715058 0.301941
4.17240 17.23709 9.50546 -0.049493 0.078341 0.291713
1.07910 16.83853 6.23691 -0.806875 0.318444 0.305893
3.33435 19.91029 7.16684 -0.198451 3.340907 0.486195
4.31468 17.57344 5.21644 0.266873 -0.927017 0.279794
-----------------------------------------------------------------------------------
total drift: 0.061807 -0.014952 0.100311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.6924044614 eV
energy without entropy= -444.6552856898 energy(sigma->0) = -444.68003154
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.919 0.162 1.784
6 0.708 0.930 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.607 0.894 0.450 1.951
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.715
14 0.725 0.923 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.712 0.919 0.151 1.782
17 0.703 0.895 0.163 1.761
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.920 0.056 1.702
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.911 0.154 1.772
27 0.709 0.916 0.149 1.775
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.931 0.058 1.716
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.711 0.919 0.151 1.781
37 0.705 0.904 0.161 1.769
38 0.725 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.631 0.972 0.506 2.109
43 1.242 2.941 0.005 4.189
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.934 0.009 4.190
48 1.230 2.956 0.007 4.193
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.941 0.009 4.193
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.189
56 1.237 2.973 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.142
63 0.141 0.006 0.000 0.148
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 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.152 0.010 0.001 0.163
74 1.030 2.023 0.008 3.061
75 1.474 3.756 0.006 5.236
76 1.475 3.742 0.005 5.223
77 1.475 3.750 0.006 5.231
78 1.470 3.766 0.004 5.240
79 1.470 3.779 0.009 5.257
80 1.494 3.625 0.003 5.122
--------------------------------------------------
tot 61.83 110.30 4.97 177.10
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 843.706
User time (sec): 841.918
System time (sec): 1.788
Elapsed time (sec): 843.744
Maximum memory used (kb): 1587284.
Average memory used (kb): N/A
Minor page faults: 181398
Major page faults: 0
Voluntary context switches: 8646