iterations/neb0_image05_iter4_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 08:41:47
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 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 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 0.857 0.542 0.437- 51 1.64 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.347 0.656 0.521- 76 1.56 43 1.64 78 1.64 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.38
17 0.101 0.542 0.822- 48 1.54 16 2.37 36 2.38 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.37
27 0.606 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.38
28 0.352 0.458 0.067- 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 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 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 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.599 0.540 0.821- 56 1.65 36 2.37 40 2.38 16 2.38
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.742- 77 1.59 75 1.59 56 1.64 74 1.70
43 0.339 0.591 0.525- 11 1.64 26 1.65
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.114 0.598 0.766- 63 0.99 17 1.54
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.859 0.593 0.529- 66 0.98 5 1.64
52 0.616 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.596 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.060 0.627 0.719- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.528- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 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 0.683 0.175 0.655- 58 1.01
73 0.449 0.741 0.644-
74 0.463 0.686 0.634- 11 1.70 42 1.70
75 0.798 0.677 0.721- 42 1.59
76 0.333 0.681 0.390- 11 1.56
77 0.551 0.681 0.876- 42 1.59
78 0.144 0.667 0.563- 11 1.64
79 0.430 0.791 0.665-
80 0.560 0.728 0.511-
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)
0.848692020 0.307380280 0.062843800
0.849210650 0.385214510 0.444428490
0.098563980 0.307225010 0.192760690
0.098919950 0.383279940 0.317843340
0.857179770 0.541872170 0.437204830
0.103139870 0.537405900 0.306475550
0.847903270 0.458586320 0.066002280
0.845048620 0.229496270 0.442118300
0.099142840 0.458401350 0.192445950
0.094935800 0.228781650 0.313943920
0.346746000 0.655845310 0.520799100
0.848988630 0.307859690 0.564664170
0.849290040 0.383952900 0.938928660
0.098786220 0.308596620 0.694034530
0.099862790 0.386929350 0.812646100
0.851472370 0.537152290 0.949922670
0.101149590 0.541711670 0.821520260
0.850693120 0.464188920 0.561483060
0.845038610 0.228742020 0.942639790
0.100127810 0.465343970 0.691558700
0.095136200 0.229748910 0.814996760
0.348623890 0.307377760 0.062944020
0.349446660 0.384701550 0.443852760
0.598730910 0.307463320 0.192666940
0.599647920 0.383589990 0.317767240
0.352174390 0.539216510 0.434356420
0.605757790 0.540256910 0.310887710
0.351679690 0.458400810 0.067424720
0.344912330 0.229236470 0.442036240
0.600903340 0.460021020 0.196766770
0.595010380 0.228991210 0.313938880
0.348428180 0.307531980 0.564566070
0.350075300 0.384014470 0.939337790
0.598646470 0.308117170 0.693381690
0.599643960 0.386091490 0.812219530
0.351025850 0.536853170 0.951803860
0.599059860 0.540256320 0.821499200
0.350335730 0.463141260 0.562028020
0.345073330 0.228748720 0.942763330
0.600596360 0.464347660 0.691413070
0.595006960 0.229500060 0.814893500
0.599422070 0.660405370 0.741554300
0.339407330 0.591180080 0.525270540
0.112439300 0.589611340 0.210511240
0.334054090 0.177872440 0.540900990
0.083864750 0.177089010 0.216011680
0.362105300 0.589169480 0.046417990
0.113628280 0.597516690 0.765522300
0.334011630 0.177199580 0.041071070
0.084218120 0.179015400 0.714408410
0.858640580 0.593422210 0.529041720
0.616155740 0.589972960 0.208751190
0.833927900 0.178239650 0.541274160
0.584201470 0.177329560 0.215890580
0.861996250 0.589729760 0.044017470
0.593385490 0.595814810 0.742609870
0.834133820 0.177202510 0.040977370
0.584006870 0.178646650 0.714656400
0.012458970 0.593785330 0.150524040
0.933142560 0.174960070 0.601476050
0.182834500 0.173557140 0.155845620
0.262299290 0.593700410 0.106657770
0.059663520 0.626856940 0.719054490
0.933034070 0.173701670 0.101242060
0.183622350 0.175393590 0.654457480
0.947057150 0.621232860 0.528143310
0.513988130 0.594352110 0.150681330
0.433100470 0.174558810 0.601191420
0.683133180 0.173789940 0.155674820
0.762708600 0.593704490 0.105233970
0.433036270 0.173705140 0.101219960
0.683317910 0.175224680 0.654555430
0.449114180 0.740515150 0.644109330
0.462940970 0.686232480 0.633563330
0.798378110 0.676529540 0.721498180
0.333429560 0.681487500 0.390377860
0.550665120 0.680590980 0.876174190
0.143798930 0.666575590 0.562536990
0.430204130 0.791466940 0.664674490
0.559708320 0.727522560 0.510663210
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)
0.84869202 0.30738028 0.06284380
0.84921065 0.38521451 0.44442849
0.09856398 0.30722501 0.19276069
0.09891995 0.38327994 0.31784334
0.85717977 0.54187217 0.43720483
0.10313987 0.53740590 0.30647555
0.84790327 0.45858632 0.06600228
0.84504862 0.22949627 0.44211830
0.09914284 0.45840135 0.19244595
0.09493580 0.22878165 0.31394392
0.34674600 0.65584531 0.52079910
0.84898863 0.30785969 0.56466417
0.84929004 0.38395290 0.93892866
0.09878622 0.30859662 0.69403453
0.09986279 0.38692935 0.81264610
0.85147237 0.53715229 0.94992267
0.10114959 0.54171167 0.82152026
0.85069312 0.46418892 0.56148306
0.84503861 0.22874202 0.94263979
0.10012781 0.46534397 0.69155870
0.09513620 0.22974891 0.81499676
0.34862389 0.30737776 0.06294402
0.34944666 0.38470155 0.44385276
0.59873091 0.30746332 0.19266694
0.59964792 0.38358999 0.31776724
0.35217439 0.53921651 0.43435642
0.60575779 0.54025691 0.31088771
0.35167969 0.45840081 0.06742472
0.34491233 0.22923647 0.44203624
0.60090334 0.46002102 0.19676677
0.59501038 0.22899121 0.31393888
0.34842818 0.30753198 0.56456607
0.35007530 0.38401447 0.93933779
0.59864647 0.30811717 0.69338169
0.59964396 0.38609149 0.81221953
0.35102585 0.53685317 0.95180386
0.59905986 0.54025632 0.82149920
0.35033573 0.46314126 0.56202802
0.34507333 0.22874872 0.94276333
0.60059636 0.46434766 0.69141307
0.59500696 0.22950006 0.81489350
0.59942207 0.66040537 0.74155430
0.33940733 0.59118008 0.52527054
0.11243930 0.58961134 0.21051124
0.33405409 0.17787244 0.54090099
0.08386475 0.17708901 0.21601168
0.36210530 0.58916948 0.04641799
0.11362828 0.59751669 0.76552230
0.33401163 0.17719958 0.04107107
0.08421812 0.17901540 0.71440841
0.85864058 0.59342221 0.52904172
0.61615574 0.58997296 0.20875119
0.83392790 0.17823965 0.54127416
0.58420147 0.17732956 0.21589058
0.86199625 0.58972976 0.04401747
0.59338549 0.59581481 0.74260987
0.83413382 0.17720251 0.04097737
0.58400687 0.17864665 0.71465640
0.01245897 0.59378533 0.15052404
0.93314256 0.17496007 0.60147605
0.18283450 0.17355714 0.15584562
0.26229929 0.59370041 0.10665777
0.05966352 0.62685694 0.71905449
0.93303407 0.17370167 0.10124206
0.18362235 0.17539359 0.65445748
0.94705715 0.62123286 0.52814331
0.51398813 0.59435211 0.15068133
0.43310047 0.17455881 0.60119142
0.68313318 0.17378994 0.15567482
0.76270860 0.59370449 0.10523397
0.43303627 0.17370514 0.10121996
0.68331791 0.17522468 0.65455543
0.44911418 0.74051515 0.64410933
0.46294097 0.68623248 0.63356333
0.79837811 0.67652954 0.72149818
0.33342956 0.68148750 0.39037786
0.55066512 0.68059098 0.87617419
0.14379893 0.66657559 0.56253699
0.43020413 0.79146694 0.66467449
0.55970832 0.72752256 0.51066321
position of ions in cartesian coordinates (Angst):
6.50361182 7.78477445 0.68105460
6.50758613 9.75601972 4.81638710
0.75530564 7.78084205 2.08899772
0.75803347 9.70702442 3.44455091
6.56865430 13.72356295 4.73810242
0.79037114 13.61044930 3.32135522
6.49756755 11.61424886 0.71528387
6.47569208 5.81226843 4.79135097
0.75974150 11.60956427 2.08558680
0.72750253 5.79416982 3.40229189
2.65714927 16.61006949 5.64403525
6.50588477 7.79691608 6.11941242
6.50819451 9.72406794 10.17541401
0.75700868 7.81557972 7.52143265
0.76525855 9.79945010 8.80685707
6.52491792 13.60402633 10.29455895
0.77511942 13.71949810 8.90302865
6.51894645 11.75614143 6.08493791
6.47561537 5.79316615 10.21563249
0.76728942 11.78539445 7.49460144
0.72903821 5.81866684 8.83233179
2.67153973 7.78471063 0.68214071
2.67784470 9.74302840 4.81014776
4.58813484 7.78687753 2.08798172
4.59516198 9.71487680 3.44372620
2.69874757 13.65630518 4.70723346
4.64198252 13.68265455 3.36917094
2.69495663 11.60955059 0.73069922
2.64309768 5.80568869 4.79046166
4.60478238 11.65058436 2.13241265
4.55962404 5.79947718 3.40223727
2.67003999 7.78861643 6.11834929
2.68266203 9.72562727 10.17984786
4.58748776 7.80343707 7.51435765
4.59513163 9.77823029 8.80223422
2.68994619 13.59645075 10.31494590
4.59065561 13.68263961 8.90280042
2.68465773 11.72960818 6.09084378
2.64433144 5.79333583 10.21697133
4.60242997 11.76016171 7.49302321
4.55959784 5.81236442 8.83121273
4.59343126 16.72555848 8.03641675
2.60091231 14.97234494 5.69249341
0.86163360 14.93261472 2.28136504
2.55988990 4.50483299 5.86188466
0.64266397 4.48499169 2.34097474
2.77484912 14.92142408 0.50304383
0.87074487 15.13282719 8.29616420
2.55956452 4.48779200 0.44509786
0.64537188 4.53377982 7.74222969
6.57984863 15.02912957 5.73336267
4.72166305 14.94177318 2.26229092
6.39047289 4.51413302 5.86592880
4.47679428 4.49108390 2.33966235
6.60556346 14.93561385 0.47702877
4.54717235 15.08972504 8.04785624
6.39205088 4.48786621 0.44408241
4.47530305 4.52444079 7.74491722
0.09547433 15.03832602 1.63126816
7.15076475 4.43107372 6.51835234
1.40107906 4.39554284 1.68893950
2.01002569 15.03617532 1.15587798
0.45720752 15.87590423 7.79258046
7.14993338 4.39920323 1.09718653
1.40711643 4.44205314 7.09252587
7.25739365 15.73346766 5.72362637
3.93874244 15.05268041 1.63297275
3.31889221 4.42091133 6.51526773
5.23491787 4.40143878 1.68708850
5.84471227 15.03627865 1.14044789
3.31840024 4.39929112 1.09694702
5.23633348 4.43777529 7.09358738
3.44160687 18.75443479 6.98038028
3.54756295 17.37966103 6.86609053
6.11805129 17.13392244 7.81906337
2.55510406 17.25948872 4.23062637
4.21980188 17.23678328 9.49532750
1.10194558 16.88182671 6.09635962
3.29669727 20.04485002 7.20325026
4.28910083 18.42538186 5.53418998
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2350
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095679E+04 (-0.1161027E+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 = 23044.06655115
-Hartree energ DENC = -37221.87732490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07168856
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01677909
eigenvalues EBANDS = -536.68595039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.67909641 eV
energy without entropy = 2095.66231731 energy(sigma->0) = 2095.67350338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232714E+04 (-0.2141494E+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 = 23044.06655115
-Hartree energ DENC = -37221.87732490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07168856
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00917765
eigenvalues EBANDS = -2769.39213515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.03468979 eV
energy without entropy = -137.04386744 energy(sigma->0) = -137.03774901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3259376E+03 (-0.3212316E+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 = 23044.06655115
-Hartree energ DENC = -37221.87732490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07168856
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02535656
eigenvalues EBANDS = -3095.29521952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.97230837 eV
energy without entropy = -462.94695181 energy(sigma->0) = -462.96385619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1286632E+02 (-0.1281124E+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 = 23044.06655115
-Hartree energ DENC = -37221.87732490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07168856
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02547365
eigenvalues EBANDS = -3108.16142169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.83862763 eV
energy without entropy = -475.81315399 energy(sigma->0) = -475.83013642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4878831E+00 (-0.4876354E+00)
number of electron 325.9999715 magnetization
augmentation part 12.2827144 magnetization
Broyden mixing:
rms(total) = 0.43329E+01 rms(broyden)= 0.43298E+01
rms(prec ) = 0.45267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37221.87732490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07168856
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02547097
eigenvalues EBANDS = -3108.64930747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.32651074 eV
energy without entropy = -476.30103976 energy(sigma->0) = -476.31802041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2960413E+02 (-0.1486435E+02)
number of electron 325.9999757 magnetization
augmentation part 9.0184777 magnetization
Broyden mixing:
rms(total) = 0.29809E+01 rms(broyden)= 0.29782E+01
rms(prec ) = 0.30856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8039
0.8039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37620.66862438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85276559
PAW double counting = 20010.67059174 -19342.05753281
entropy T*S EENTRO = -0.07108405
eigenvalues EBANDS = -2700.39692053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.72237908 eV
energy without entropy = -446.65129503 energy(sigma->0) = -446.69868440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4318726E+00 (-0.6812586E+01)
number of electron 325.9999758 magnetization
augmentation part 9.3314305 magnetization
Broyden mixing:
rms(total) = 0.16288E+01 rms(broyden)= 0.16262E+01
rms(prec ) = 0.17223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
1.2231 0.6003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37648.57809756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.79802578
PAW double counting = 26090.29153795 -25420.76468942
entropy T*S EENTRO = -0.02322625
eigenvalues EBANDS = -2674.96248235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.29050649 eV
energy without entropy = -446.26728025 energy(sigma->0) = -446.28276441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2109382E+01 (-0.6804462E+00)
number of electron 325.9999754 magnetization
augmentation part 9.0005802 magnetization
Broyden mixing:
rms(total) = 0.97558E+00 rms(broyden)= 0.97230E+00
rms(prec ) = 0.10249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
1.3928 1.1199 0.4920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37673.50492623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.65347808
PAW double counting = 30681.00926722 -30011.96710144
entropy T*S EENTRO = 0.02613905
eigenvalues EBANDS = -2651.34640671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18112467 eV
energy without entropy = -444.20726372 energy(sigma->0) = -444.18983769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.7748584E+00 (-0.9139139E+00)
number of electron 325.9999754 magnetization
augmentation part 8.8918451 magnetization
Broyden mixing:
rms(total) = 0.93394E+00 rms(broyden)= 0.93012E+00
rms(prec ) = 0.99553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
1.5516 1.1047 0.4585 0.4585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37684.40973875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49044688
PAW double counting = 33306.27653840 -32637.28750439
entropy T*S EENTRO = -0.08476712
eigenvalues EBANDS = -2641.33966667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40626628 eV
energy without entropy = -443.32149916 energy(sigma->0) = -443.37801057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6644682E-01 (-0.1591058E+01)
number of electron 325.9999749 magnetization
augmentation part 9.2120423 magnetization
Broyden mixing:
rms(total) = 0.60093E+00 rms(broyden)= 0.59638E+00
rms(prec ) = 0.62847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
1.8530 0.8527 0.8527 0.5911 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37695.96941785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.78792827
PAW double counting = 33937.75943217 -33268.40504257
entropy T*S EENTRO = -0.02470154
eigenvalues EBANDS = -2630.56933694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.47271310 eV
energy without entropy = -443.44801156 energy(sigma->0) = -443.46447925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2895223E+00 (-0.2144155E+00)
number of electron 325.9999753 magnetization
augmentation part 9.3766232 magnetization
Broyden mixing:
rms(total) = 0.32000E+00 rms(broyden)= 0.31689E+00
rms(prec ) = 0.35632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9323
2.2198 0.9247 0.9247 0.5957 0.5957 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37708.87018808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03002071
PAW double counting = 34717.93268590 -34048.57486033
entropy T*S EENTRO = -0.05535894
eigenvalues EBANDS = -2618.59391543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.18319082 eV
energy without entropy = -443.12783188 energy(sigma->0) = -443.16473784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7250315E-02 (-0.1465122E+00)
number of electron 325.9999752 magnetization
augmentation part 9.1110020 magnetization
Broyden mixing:
rms(total) = 0.40335E+00 rms(broyden)= 0.40117E+00
rms(prec ) = 0.43878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
2.3049 1.3366 0.9107 0.8081 0.5339 0.5339 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37717.83641362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33521738
PAW double counting = 35448.35699262 -34779.17146310
entropy T*S EENTRO = -0.01154685
eigenvalues EBANDS = -2610.81165292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.19044114 eV
energy without entropy = -443.17889429 energy(sigma->0) = -443.18659219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1181679E+00 (-0.1481765E+00)
number of electron 325.9999755 magnetization
augmentation part 9.2799072 magnetization
Broyden mixing:
rms(total) = 0.23245E+00 rms(broyden)= 0.22927E+00
rms(prec ) = 0.26609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
2.2936 1.6571 0.8482 0.8482 0.7285 0.4937 0.4937 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37721.19344003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59502760
PAW double counting = 35393.19039079 -34723.87531632
entropy T*S EENTRO = -0.02979275
eigenvalues EBANDS = -2607.70756792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.07227328 eV
energy without entropy = -443.04248053 energy(sigma->0) = -443.06234236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4657153E-01 (-0.2425260E-01)
number of electron 325.9999756 magnetization
augmentation part 9.1614502 magnetization
Broyden mixing:
rms(total) = 0.15333E+00 rms(broyden)= 0.15181E+00
rms(prec ) = 0.16673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9006
2.2935 1.7209 0.8389 0.7215 0.7215 0.6138 0.4472 0.4472 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37718.17280068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68060147
PAW double counting = 35346.74679871 -34677.40852812
entropy T*S EENTRO = 0.02363333
eigenvalues EBANDS = -2610.84383181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.02570175 eV
energy without entropy = -443.04933508 energy(sigma->0) = -443.03357952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1754332E-01 (-0.1523917E-01)
number of electron 325.9999754 magnetization
augmentation part 9.1576163 magnetization
Broyden mixing:
rms(total) = 0.40750E+00 rms(broyden)= 0.40490E+00
rms(prec ) = 0.43666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
2.2262 1.9535 0.8496 0.8496 0.9378 0.6641 0.4658 0.4658 0.3143 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37716.97172795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65423513
PAW double counting = 35288.50152774 -34619.12342399
entropy T*S EENTRO = -0.06767706
eigenvalues EBANDS = -2611.98460431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.04324507 eV
energy without entropy = -442.97556801 energy(sigma->0) = -443.02068605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1218881E-01 (-0.2395748E-01)
number of electron 325.9999756 magnetization
augmentation part 9.2558256 magnetization
Broyden mixing:
rms(total) = 0.17420E+00 rms(broyden)= 0.17070E+00
rms(prec ) = 0.19790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9578
2.3801 2.3801 0.9763 0.9763 0.8542 0.8542 0.6842 0.4808 0.4808 0.3108
0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37716.58446474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61983622
PAW double counting = 35218.27573404 -34548.84391588
entropy T*S EENTRO = 0.00150255
eigenvalues EBANDS = -2612.44817382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03105626 eV
energy without entropy = -443.03255881 energy(sigma->0) = -443.03155711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.8833892E-02 (-0.1140881E-01)
number of electron 325.9999755 magnetization
augmentation part 9.1739484 magnetization
Broyden mixing:
rms(total) = 0.90490E-01 rms(broyden)= 0.89039E-01
rms(prec ) = 0.97771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
2.3879 2.3879 0.9222 0.9222 0.9980 0.9980 0.7140 0.5102 0.5102 0.3141
0.3560 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37713.25433983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66471123
PAW double counting = 35140.60450012 -34471.14745711
entropy T*S EENTRO = 0.00235290
eigenvalues EBANDS = -2615.84041504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.02222237 eV
energy without entropy = -443.02457527 energy(sigma->0) = -443.02300667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5686665E-02 (-0.8039384E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1811705 magnetization
Broyden mixing:
rms(total) = 0.12235E+00 rms(broyden)= 0.12222E+00
rms(prec ) = 0.13340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
2.4859 2.4859 1.0085 1.0085 1.1368 0.7325 0.7325 0.7594 0.5581 0.5581
0.3113 0.4290 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37713.30004813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68014762
PAW double counting = 35134.19210959 -34464.73887742
entropy T*S EENTRO = 0.01003734
eigenvalues EBANDS = -2615.81970339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.02790903 eV
energy without entropy = -443.03794637 energy(sigma->0) = -443.03125481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3260033E-02 (-0.2025199E-02)
number of electron 325.9999755 magnetization
augmentation part 9.1927686 magnetization
Broyden mixing:
rms(total) = 0.60339E-01 rms(broyden)= 0.58397E-01
rms(prec ) = 0.63889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
2.5499 2.1630 1.4558 1.4558 0.9163 0.9163 0.7617 0.7617 0.6177 0.5521
0.5521 0.3115 0.4170 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37712.59264300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68746399
PAW double counting = 35101.86096857 -34432.39888941
entropy T*S EENTRO = -0.02576132
eigenvalues EBANDS = -2616.50421320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.02464900 eV
energy without entropy = -442.99888769 energy(sigma->0) = -443.01606190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7081295E-02 (-0.8680225E-03)
number of electron 325.9999755 magnetization
augmentation part 9.2025621 magnetization
Broyden mixing:
rms(total) = 0.85274E-01 rms(broyden)= 0.84761E-01
rms(prec ) = 0.93949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
2.7517 2.0929 2.0929 1.0153 1.0153 0.9315 0.9315 0.7320 0.7320 0.5610
0.5610 0.5313 0.4304 0.3114 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37712.41933751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70426212
PAW double counting = 35118.09358982 -34448.64414294
entropy T*S EENTRO = -0.00007215
eigenvalues EBANDS = -2616.71445499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03173030 eV
energy without entropy = -443.03165815 energy(sigma->0) = -443.03170625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1876346E-02 (-0.5734900E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1828947 magnetization
Broyden mixing:
rms(total) = 0.11527E-01 rms(broyden)= 0.96940E-02
rms(prec ) = 0.10974E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
2.9027 2.2786 1.6182 1.2534 1.2534 1.0277 1.0277 0.7522 0.7522 0.5720
0.5720 0.6655 0.5886 0.3114 0.4274 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37711.15743390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70732251
PAW double counting = 35109.43825220 -34439.99038694
entropy T*S EENTRO = -0.01885331
eigenvalues EBANDS = -2617.95717987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.02985395 eV
energy without entropy = -443.01100064 energy(sigma->0) = -443.02356951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.4806873E-02 (-0.5153484E-03)
number of electron 325.9999754 magnetization
augmentation part 9.1740033 magnetization
Broyden mixing:
rms(total) = 0.99447E-01 rms(broyden)= 0.98972E-01
rms(prec ) = 0.10759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
3.2223 2.4411 2.4411 1.4103 1.4103 0.9123 0.9123 0.8593 0.8593 0.7084
0.7084 0.5604 0.5604 0.5569 0.3114 0.4257 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37710.17360270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69441984
PAW double counting = 35104.96725542 -34435.51505746
entropy T*S EENTRO = -0.03648462
eigenvalues EBANDS = -2618.91961668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03466082 eV
energy without entropy = -442.99817621 energy(sigma->0) = -443.02249929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2006295E-02 (-0.3256057E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1758997 magnetization
Broyden mixing:
rms(total) = 0.20914E-01 rms(broyden)= 0.19922E-01
rms(prec ) = 0.22217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
3.7547 2.5067 2.5067 1.2588 1.2588 1.0461 1.0461 0.9091 0.7484 0.7484
0.6635 0.6635 0.5608 0.5608 0.5723 0.3114 0.4244 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37709.66886588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70325725
PAW double counting = 35117.42527662 -34447.97952038
entropy T*S EENTRO = -0.01952248
eigenvalues EBANDS = -2619.44170502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03265453 eV
energy without entropy = -443.01313205 energy(sigma->0) = -443.02614704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2662706E-02 (-0.1238051E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1819346 magnetization
Broyden mixing:
rms(total) = 0.79523E-02 rms(broyden)= 0.74714E-02
rms(prec ) = 0.82096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
4.1920 2.5332 2.4491 1.5868 1.0800 1.0800 1.0725 1.0725 0.7908 0.7908
0.6338 0.6338 0.6611 0.5458 0.5458 0.3114 0.5152 0.4260 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37709.57544938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70400080
PAW double counting = 35117.51298659 -34448.06704960
entropy T*S EENTRO = -0.01657149
eigenvalues EBANDS = -2619.54165951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03531724 eV
energy without entropy = -443.01874575 energy(sigma->0) = -443.02979341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.8145465E-03 (-0.1772138E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1835099 magnetization
Broyden mixing:
rms(total) = 0.18710E-01 rms(broyden)= 0.18634E-01
rms(prec ) = 0.20246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
5.1649 2.7650 2.3806 1.6938 1.2210 1.0371 1.0371 1.0116 1.0116 0.8617
0.8617 0.6775 0.6775 0.3114 0.5591 0.5591 0.6366 0.4249 0.5331 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37709.39768841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70054162
PAW double counting = 35117.39768049 -34447.95072319
entropy T*S EENTRO = -0.01398003
eigenvalues EBANDS = -2619.72038761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03613178 eV
energy without entropy = -443.02215175 energy(sigma->0) = -443.03147177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2497875E-03 (-0.1768432E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1858778 magnetization
Broyden mixing:
rms(total) = 0.11470E-01 rms(broyden)= 0.11454E-01
rms(prec ) = 0.12572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
5.9518 2.8092 2.3263 2.3263 1.5401 1.1496 1.1496 1.0109 1.0109 0.8376
0.8376 0.8111 0.6634 0.6634 0.6701 0.5570 0.5570 0.3114 0.4250 0.5467
0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37709.20136361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69630939
PAW double counting = 35118.02147849 -34448.57424244
entropy T*S EENTRO = -0.01541356
eigenvalues EBANDS = -2619.91157521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03638157 eV
energy without entropy = -443.02096801 energy(sigma->0) = -443.03124372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3028305E-03 (-0.1801928E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1836154 magnetization
Broyden mixing:
rms(total) = 0.37694E-02 rms(broyden)= 0.35261E-02
rms(prec ) = 0.38378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
6.3467 2.5936 2.4836 2.4836 1.6136 1.1035 1.1035 0.9328 0.9328 0.9122
0.9122 0.8244 0.8244 0.6647 0.6647 0.3114 0.5567 0.5567 0.6409 0.4250
0.5405 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37708.96668729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69532446
PAW double counting = 35117.42964113 -34447.98232144
entropy T*S EENTRO = -0.01846572
eigenvalues EBANDS = -2620.14260090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03668440 eV
energy without entropy = -443.01821868 energy(sigma->0) = -443.03052916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1069669E-03 (-0.1263653E-05)
number of electron 325.9999755 magnetization
augmentation part 9.1839462 magnetization
Broyden mixing:
rms(total) = 0.38834E-02 rms(broyden)= 0.38714E-02
rms(prec ) = 0.41984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
6.4854 2.7205 2.4554 2.4554 1.6260 1.0680 1.0680 1.0787 1.0787 0.9827
0.9827 0.7990 0.7990 0.6616 0.6616 0.6904 0.6904 0.5576 0.5576 0.3114
0.5431 0.4250 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37708.94362779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69552608
PAW double counting = 35117.17738513 -34447.72979540
entropy T*S EENTRO = -0.01853277
eigenvalues EBANDS = -2620.16617198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03679137 eV
energy without entropy = -443.01825860 energy(sigma->0) = -443.03061378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2497976E-04 (-0.6012554E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1837399 magnetization
Broyden mixing:
rms(total) = 0.27752E-02 rms(broyden)= 0.27748E-02
rms(prec ) = 0.30168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
6.7050 2.6855 2.3706 2.1435 2.0347 1.1444 1.1444 1.0942 1.0942 0.9401
0.9401 0.8523 0.8523 0.8298 0.8298 0.6645 0.6645 0.3114 0.5573 0.5573
0.4250 0.6358 0.5418 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37708.90192628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69541826
PAW double counting = 35117.39027753 -34447.94256364
entropy T*S EENTRO = -0.01834023
eigenvalues EBANDS = -2620.20810735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03681635 eV
energy without entropy = -443.01847612 energy(sigma->0) = -443.03070294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2006371E-04 (-0.2353293E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1835884 magnetization
Broyden mixing:
rms(total) = 0.18635E-02 rms(broyden)= 0.18611E-02
rms(prec ) = 0.20391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
7.1339 3.0954 2.4363 2.4363 1.6963 1.6963 1.2425 1.2425 1.0968 1.0968
1.0385 1.0385 0.8318 0.8318 0.6641 0.6641 0.8396 0.8083 0.3114 0.5573
0.5573 0.6527 0.4250 0.5424 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37708.88285839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69602997
PAW double counting = 35117.84482003 -34448.39742696
entropy T*S EENTRO = -0.01815659
eigenvalues EBANDS = -2620.22766983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03683641 eV
energy without entropy = -443.01867982 energy(sigma->0) = -443.03078421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4127302E-04 (-0.5125821E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1838692 magnetization
Broyden mixing:
rms(total) = 0.45737E-03 rms(broyden)= 0.43320E-03
rms(prec ) = 0.47881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
7.4098 3.4688 2.6171 2.2957 1.8549 1.8549 1.2056 1.2056 1.1249 1.1249
1.0532 1.0532 0.8310 0.8310 0.8603 0.8603 0.6640 0.6640 0.7573 0.3114
0.5573 0.5573 0.6566 0.4250 0.5424 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37708.83941623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69608266
PAW double counting = 35118.01939104 -34448.57211219
entropy T*S EENTRO = -0.01783842
eigenvalues EBANDS = -2620.27140989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03687768 eV
energy without entropy = -443.01903926 energy(sigma->0) = -443.03093154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1155304E-04 (-0.1111524E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1837908 magnetization
Broyden mixing:
rms(total) = 0.28221E-03 rms(broyden)= 0.26979E-03
rms(prec ) = 0.29552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
7.4287 3.4806 2.5426 2.5426 1.7860 1.7860 1.3098 1.3098 1.1541 1.1541
1.0784 1.0784 0.8352 0.8352 0.9072 0.9072 0.6643 0.6643 0.7608 0.7608
0.3114 0.5573 0.5573 0.4250 0.6491 0.5422 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37708.81596547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69595915
PAW double counting = 35118.11410937 -34448.66680015
entropy T*S EENTRO = -0.01772474
eigenvalues EBANDS = -2620.29489275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03688924 eV
energy without entropy = -443.01916449 energy(sigma->0) = -443.03098099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5351227E-05 (-0.5448444E-07)
number of electron 325.9999755 magnetization
augmentation part 9.1837908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.06655115
-Hartree energ DENC = -37708.79910114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69580796
PAW double counting = 35117.90570696 -34448.45835498
entropy T*S EENTRO = -0.01776268
eigenvalues EBANDS = -2620.31161606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.03689459 eV
energy without entropy = -443.01913191 energy(sigma->0) = -443.03097370
--------------------------------------------------------------------------------------------------------
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 -89.7785 2 -89.8209 3 -89.7771 4 -89.7990 5 -89.9827
6 -89.9562 7 -89.6651 8 -90.1138 9 -89.6786 10 -90.1069
11 -91.0366 12 -89.7501 13 -89.8083 14 -89.7660 15 -89.8678
16 -89.9289 17 -89.9587 18 -89.7888 19 -90.1014 20 -89.7867
21 -90.1118 22 -89.7757 23 -89.8342 24 -89.7773 25 -89.7835
26 -90.1343 27 -90.0142 28 -89.6545 29 -90.1176 30 -89.6895
31 -90.1097 32 -89.7546 33 -89.8077 34 -89.7607 35 -89.8556
36 -89.9263 37 -90.1631 38 -89.8276 39 -90.1007 40 -89.8428
41 -90.1140 42 -90.9146 43 -77.0829 44 -76.8102 45 -76.8936
46 -76.8947 47 -76.7268 48 -76.8900 49 -76.8937 50 -76.8943
51 -76.6436 52 -76.8598 53 -76.8881 54 -76.8938 55 -76.7409
56 -76.9153 57 -76.8951 58 -76.8902 59 -40.0021 60 -40.1964
61 -40.2276 62 -39.9097 63 -40.6573 64 -40.2240 65 -40.1980
66 -40.5282 67 -40.0025 68 -40.2060 69 -40.2239 70 -39.8932
71 -40.2251 72 -40.1939 73 -36.4110 74 -69.8765 75 -81.0569
76 -81.0296 77 -80.8766 78 -80.8654 79 -76.7583 80 -79.2351
E-fermi : -0.7568 XC(G=0): -5.5368 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5705 2.00000
2 -25.4473 2.00000
3 -24.8884 2.00000
4 -24.7943 2.00000
5 -22.4647 2.00000
6 -21.6314 2.00000
7 -21.6200 2.00000
8 -21.5880 2.00000
9 -21.2433 2.00000
10 -21.1545 2.00000
11 -21.1010 2.00000
12 -21.1003 2.00000
13 -21.0985 2.00000
14 -21.0938 2.00000
15 -21.0668 2.00000
16 -20.9637 2.00000
17 -20.9615 2.00000
18 -20.9189 2.00000
19 -20.6616 2.00000
20 -20.6010 2.00000
21 -20.4353 2.00000
22 -20.0034 2.00000
23 -16.5531 2.00000
24 -12.3172 2.00000
25 -11.6694 2.00000
26 -11.3567 2.00000
27 -11.2455 2.00000
28 -11.0680 2.00000
29 -10.9667 2.00000
30 -10.7517 2.00000
31 -10.6948 2.00000
32 -10.6454 2.00000
33 -10.5023 2.00000
34 -10.3163 2.00000
35 -10.2908 2.00000
36 -10.1850 2.00000
37 -10.1703 2.00000
38 -10.1092 2.00000
39 -10.0239 2.00000
40 -10.0020 2.00000
41 -9.7455 2.00000
42 -9.6911 2.00000
43 -9.6505 2.00000
44 -9.6060 2.00000
45 -9.5825 2.00000
46 -9.4751 2.00000
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48 -9.0808 2.00000
49 -9.0500 2.00000
50 -8.9633 2.00000
51 -8.8418 2.00000
52 -8.7214 2.00000
53 -8.6438 2.00000
54 -8.5371 2.00000
55 -8.3585 2.00000
56 -8.2481 2.00000
57 -8.1616 2.00000
58 -7.9823 2.00000
59 -7.8026 2.00000
60 -7.7549 2.00000
61 -7.6689 2.00000
62 -7.6117 2.00000
63 -7.5939 2.00000
64 -7.5500 2.00000
65 -7.3732 2.00000
66 -7.3461 2.00000
67 -7.2444 2.00000
68 -7.1262 2.00000
69 -7.0363 2.00000
70 -6.9875 2.00000
71 -6.9518 2.00000
72 -6.8514 2.00000
73 -6.7821 2.00000
74 -6.7687 2.00000
75 -6.7053 2.00000
76 -6.6618 2.00000
77 -6.5573 2.00000
78 -6.3927 2.00000
79 -6.3282 2.00000
80 -6.2151 2.00000
81 -6.1062 2.00000
82 -6.0448 2.00000
83 -5.9671 2.00000
84 -5.8979 2.00000
85 -5.8226 2.00000
86 -5.7914 2.00000
87 -5.6915 2.00000
88 -5.6650 2.00000
89 -5.6177 2.00000
90 -5.6082 2.00000
91 -5.5036 2.00000
92 -5.4870 2.00000
93 -5.4215 2.00000
94 -5.3714 2.00000
95 -5.1778 2.00000
96 -5.1419 2.00000
97 -5.0988 2.00000
98 -5.0086 2.00000
99 -4.9816 2.00000
100 -4.9476 2.00000
101 -4.9191 2.00000
102 -4.9148 2.00000
103 -4.8039 2.00000
104 -4.7653 2.00000
105 -4.7077 2.00000
106 -4.6745 2.00000
107 -4.6548 2.00000
108 -4.6279 2.00000
109 -4.6045 2.00000
110 -4.5635 2.00000
111 -4.5505 2.00000
112 -4.5071 2.00000
113 -4.4798 2.00000
114 -4.4417 2.00000
115 -4.4071 2.00000
116 -4.3635 2.00000
117 -4.3396 2.00000
118 -4.1947 2.00000
119 -4.1635 2.00000
120 -4.1451 2.00000
121 -4.0677 2.00000
122 -4.0500 2.00000
123 -4.0388 2.00000
124 -3.7965 2.00000
125 -3.7096 2.00000
126 -3.6830 2.00000
127 -3.6728 2.00000
128 -3.6201 2.00000
129 -3.5189 2.00000
130 -3.4822 2.00000
131 -3.4497 2.00000
132 -3.4224 2.00000
133 -3.4161 2.00000
134 -3.1459 2.00000
135 -3.1136 2.00000
136 -2.9504 2.00000
137 -2.7937 2.00000
138 -2.6219 2.00000
139 -2.5981 2.00000
140 -2.5150 2.00000
141 -2.3984 2.00000
142 -2.2997 2.00000
143 -2.2903 2.00000
144 -2.2822 2.00000
145 -2.2439 2.00000
146 -2.1963 2.00000
147 -2.1874 2.00000
148 -2.1705 2.00000
149 -2.1486 2.00000
150 -2.1256 2.00000
151 -2.0649 2.00000
152 -2.0094 2.00000
153 -1.9097 2.00000
154 -1.8873 2.00000
155 -1.8173 2.00000
156 -1.7073 2.00000
157 -1.5986 2.00000
158 -1.3714 2.00012
159 -1.1483 2.01831
160 -0.9380 2.02484
161 -0.9062 1.95043
162 -0.8892 1.89190
163 -0.7071 0.59343
164 -0.5889 0.00113
165 0.3566 -0.00000
166 0.6797 -0.00000
167 0.6872 -0.00000
168 0.7454 -0.00000
169 0.7480 -0.00000
170 0.7506 -0.00000
171 0.9193 -0.00000
172 0.9603 -0.00000
173 1.0057 -0.00000
174 1.0351 -0.00000
175 1.0880 -0.00000
176 1.2407 -0.00000
177 1.2711 -0.00000
178 1.4261 -0.00000
179 1.5615 -0.00000
180 1.6649 -0.00000
181 1.7350 -0.00000
182 1.7451 -0.00000
183 2.1065 -0.00000
184 2.1166 -0.00000
185 2.1863 -0.00000
186 2.2410 -0.00000
187 2.2709 -0.00000
188 2.3230 -0.00000
189 2.4495 -0.00000
190 2.4731 -0.00000
191 2.5035 -0.00000
192 2.5267 -0.00000
193 2.5536 -0.00000
194 2.5711 -0.00000
195 2.6244 -0.00000
196 2.8489 -0.00000
197 2.8615 -0.00000
198 2.9227 -0.00000
199 3.0342 -0.00000
200 3.1711 -0.00000
201 3.2039 -0.00000
202 3.2217 -0.00000
203 3.2381 -0.00000
204 3.2473 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.5690 2.00000
2 -25.4474 2.00000
3 -24.8884 2.00000
4 -24.7934 2.00000
5 -22.4640 2.00000
6 -21.4744 2.00000
7 -21.4727 2.00000
8 -21.4624 2.00000
9 -21.4411 2.00000
10 -21.4395 2.00000
11 -21.4245 2.00000
12 -21.2384 2.00000
13 -21.1563 2.00000
14 -20.9684 2.00000
15 -20.9145 2.00000
16 -20.7821 2.00000
17 -20.7799 2.00000
18 -20.7428 2.00000
19 -20.7397 2.00000
20 -20.6059 2.00000
21 -20.5906 2.00000
22 -20.0028 2.00000
23 -16.5524 2.00000
24 -11.7975 2.00000
25 -11.7843 2.00000
26 -11.2634 2.00000
27 -11.1905 2.00000
28 -11.0932 2.00000
29 -10.9482 2.00000
30 -10.8117 2.00000
31 -10.7882 2.00000
32 -10.7770 2.00000
33 -10.7139 2.00000
34 -10.5901 2.00000
35 -10.5411 2.00000
36 -10.3533 2.00000
37 -10.2965 2.00000
38 -10.2732 2.00000
39 -10.2466 2.00000
40 -9.8974 2.00000
41 -9.8202 2.00000
42 -9.7531 2.00000
43 -9.5998 2.00000
44 -9.5730 2.00000
45 -9.5132 2.00000
46 -9.4118 2.00000
47 -9.3964 2.00000
48 -9.3144 2.00000
49 -9.3117 2.00000
50 -8.9208 2.00000
51 -8.6603 2.00000
52 -8.6441 2.00000
53 -8.4195 2.00000
54 -8.4104 2.00000
55 -8.3567 2.00000
56 -8.2553 2.00000
57 -8.1900 2.00000
58 -8.0235 2.00000
59 -7.9048 2.00000
60 -7.5618 2.00000
61 -7.4835 2.00000
62 -7.4721 2.00000
63 -7.4476 2.00000
64 -7.4470 2.00000
65 -7.3822 2.00000
66 -7.3449 2.00000
67 -7.2881 2.00000
68 -7.1871 2.00000
69 -6.9993 2.00000
70 -6.8352 2.00000
71 -6.7206 2.00000
72 -6.6388 2.00000
73 -6.6146 2.00000
74 -6.4393 2.00000
75 -6.3806 2.00000
76 -6.2121 2.00000
77 -6.0995 2.00000
78 -6.0514 2.00000
79 -6.0130 2.00000
80 -5.9795 2.00000
81 -5.9391 2.00000
82 -5.8703 2.00000
83 -5.8408 2.00000
84 -5.8169 2.00000
85 -5.7525 2.00000
86 -5.7214 2.00000
87 -5.6044 2.00000
88 -5.5240 2.00000
89 -5.4455 2.00000
90 -5.4351 2.00000
91 -5.3834 2.00000
92 -5.3620 2.00000
93 -5.3011 2.00000
94 -5.2972 2.00000
95 -5.2858 2.00000
96 -5.2698 2.00000
97 -5.1656 2.00000
98 -5.1407 2.00000
99 -5.0992 2.00000
100 -5.0457 2.00000
101 -5.0117 2.00000
102 -4.9908 2.00000
103 -4.9215 2.00000
104 -4.9102 2.00000
105 -4.8366 2.00000
106 -4.8132 2.00000
107 -4.7819 2.00000
108 -4.6930 2.00000
109 -4.6367 2.00000
110 -4.6015 2.00000
111 -4.5890 2.00000
112 -4.5437 2.00000
113 -4.5059 2.00000
114 -4.4852 2.00000
115 -4.4161 2.00000
116 -4.3913 2.00000
117 -4.2846 2.00000
118 -4.2626 2.00000
119 -4.2329 2.00000
120 -4.1993 2.00000
121 -4.0803 2.00000
122 -4.0521 2.00000
123 -3.9329 2.00000
124 -3.9259 2.00000
125 -3.8881 2.00000
126 -3.8738 2.00000
127 -3.7938 2.00000
128 -3.7840 2.00000
129 -3.6410 2.00000
130 -3.6158 2.00000
131 -3.4231 2.00000
132 -3.3778 2.00000
133 -3.3316 2.00000
134 -3.3012 2.00000
135 -3.2242 2.00000
136 -3.1980 2.00000
137 -3.0631 2.00000
138 -3.0478 2.00000
139 -3.0340 2.00000
140 -2.9962 2.00000
141 -2.9476 2.00000
142 -2.8873 2.00000
143 -2.8443 2.00000
144 -2.7855 2.00000
145 -2.6236 2.00000
146 -2.6028 2.00000
147 -2.2796 2.00000
148 -2.2679 2.00000
149 -2.2062 2.00000
150 -2.1793 2.00000
151 -2.1522 2.00000
152 -2.1222 2.00000
153 -2.0881 2.00000
154 -1.9804 2.00000
155 -1.9684 2.00000
156 -1.8932 2.00000
157 -1.8446 2.00000
158 -1.8278 2.00000
159 -1.8035 2.00000
160 -1.6661 2.00000
161 -1.6611 2.00000
162 -0.9372 2.02351
163 -0.9006 1.93252
164 -0.7071 0.59325
165 0.4186 -0.00000
166 0.4355 -0.00000
167 0.8883 -0.00000
168 0.8903 -0.00000
169 1.5779 -0.00000
170 1.5914 -0.00000
171 1.6308 -0.00000
172 1.6607 -0.00000
173 1.6911 -0.00000
174 1.7134 -0.00000
175 1.8304 -0.00000
176 1.8460 -0.00000
177 2.0191 -0.00000
178 2.0385 -0.00000
179 2.2313 -0.00000
180 2.2590 -0.00000
181 2.3021 -0.00000
182 2.3086 -0.00000
183 2.4025 -0.00000
184 2.4174 -0.00000
185 2.4219 -0.00000
186 2.4353 -0.00000
187 2.4503 -0.00000
188 2.4559 -0.00000
189 2.6269 -0.00000
190 2.6470 -0.00000
191 2.6771 -0.00000
192 2.7261 -0.00000
193 2.8509 -0.00000
194 2.8856 -0.00000
195 3.3625 -0.00000
196 3.3782 -0.00000
197 3.4408 -0.00000
198 3.4698 -0.00000
199 3.5188 -0.00000
200 3.5327 -0.00000
201 3.5624 -0.00000
202 3.5659 -0.00000
203 3.5923 -0.00000
204 3.6918 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.5703 2.00000
2 -25.4468 2.00000
3 -24.8880 2.00000
4 -24.7936 2.00000
5 -22.4642 2.00000
6 -21.6193 2.00000
7 -21.6148 2.00000
8 -21.6055 2.00000
9 -21.2456 2.00000
10 -21.1536 2.00000
11 -21.1001 2.00000
12 -21.0999 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28944.07158-34441.14941 28541.07876 173.80514 -113.07897 17.87258
Hartree 33389.73126-28142.33390 32461.34924 106.81094 -59.34417 15.54796
E(xc) -1328.28249 -1329.55499 -1327.47276 0.23170 -0.03509 -0.16756
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Kinetic 4580.14018 4532.88729 4505.69782 -0.68705 16.60133 0.66934
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Total -1.0263078 -19.3591776 -14.9886280 0.4183824 -1.1929569 -1.4206242
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.623E+03 0.501E+02 -.495E+02 -.644E+03 -.564E+02 0.236E+02 0.211E+02 0.626E+01 -.684E-04 0.523E-04 -.177E-03
0.261E+02 0.624E+03 -.499E+02 -.499E+02 -.645E+03 0.564E+02 0.238E+02 0.210E+02 -.650E+01 -.253E-04 -.638E-03 -.295E-03
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0.261E+02 0.625E+03 0.507E+02 -.499E+02 -.646E+03 -.572E+02 0.238E+02 0.210E+02 0.645E+01 -.292E-04 -.569E-03 0.338E-03
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0.405E+02 -.865E+02 0.307E+02 -.456E+02 0.875E+02 -.352E+02 0.511E+01 -.960E+00 0.447E+01 -.277E-04 0.134E-03 0.121E-04
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0.404E+02 -.850E+02 -.290E+02 -.455E+02 0.860E+02 0.334E+02 0.503E+01 -.102E+01 -.441E+01 0.796E-04 0.150E-03 -.235E-04
0.303E+02 -.126E+03 0.105E+02 -.333E+02 0.132E+03 -.140E+02 0.313E+01 -.605E+01 0.396E+01 0.484E-04 0.287E-03 -.174E-03
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0.380E+02 -.837E+02 0.283E+02 -.432E+02 0.846E+02 -.326E+02 0.521E+01 -.991E+00 0.432E+01 -.877E-04 0.173E-03 -.327E-04
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-.415E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.866E+00 0.470E+01 0.143E-04 -.914E-04 -.260E-04
0.335E+02 -.843E+02 -.329E+02 -.384E+02 0.852E+02 0.373E+02 0.492E+01 -.909E+00 -.440E+01 -.245E-04 0.144E-03 0.149E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.858E+00 -.470E+01 0.807E-05 -.920E-04 0.286E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.110E+03 -.351E+02 -.527E+01 0.837E+00 0.466E+01 -.290E-04 0.423E-04 0.209E-04
0.130E+02 -.109E+03 -.208E+02 -.137E+02 0.111E+03 0.214E+02 -.766E-01 0.578E-01 0.222E+00 0.213E-03 -.550E-03 -.333E-03
0.339E+02 -.475E+03 -.765E+02 -.410E+02 0.484E+03 0.817E+02 0.723E+01 -.786E+01 -.502E+01 0.904E-03 0.148E-02 -.128E-02
-.223E+03 -.768E+03 -.719E+02 0.267E+03 0.783E+03 0.654E+02 -.441E+02 -.145E+02 0.633E+01 -.121E-02 0.141E-02 -.154E-02
0.417E+02 -.765E+03 0.376E+03 -.453E+02 0.790E+03 -.423E+03 0.404E+01 -.251E+02 0.448E+02 0.122E-02 0.126E-02 0.275E-02
0.528E+02 -.788E+03 -.335E+03 -.643E+02 0.805E+03 0.380E+03 0.113E+02 -.170E+02 -.447E+02 -.503E-03 0.960E-03 -.233E-02
0.216E+03 -.739E+03 0.323E+01 -.251E+03 0.752E+03 0.672E+01 0.351E+02 -.123E+02 -.964E+01 0.135E-02 0.137E-02 0.707E-03
0.535E+02 -.819E+03 -.893E+02 -.555E+02 0.840E+03 0.918E+02 0.217E+01 -.245E+02 -.270E+01 0.579E-03 -.270E-02 -.981E-03
-.199E+03 -.854E+03 0.258E+03 0.206E+03 0.865E+03 -.266E+03 -.591E+01 -.118E+02 0.769E+01 -.138E-02 -.179E-02 0.316E-02
-----------------------------------------------------------------------------------------------
-.102E+03 0.410E+02 0.273E+02 0.284E-13 -.216E-11 0.000E+00 0.102E+03 -.410E+02 -.272E+02 0.690E-03 0.195E-01 -.949E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50361 7.78477 0.68105 0.000743 -0.002219 0.019971
6.50759 9.75602 4.81639 -0.003086 0.006824 0.009414
0.75531 7.78084 2.08900 0.002663 -0.005796 -0.017356
0.75803 9.70702 3.44455 -0.008588 0.008666 -0.011928
6.56865 13.72356 4.73810 0.032054 -0.302249 -0.296391
0.79037 13.61045 3.32136 -0.020327 -0.028977 0.084787
6.49757 11.61425 0.71528 -0.017010 0.043090 -0.000341
6.47569 5.81227 4.79135 0.000063 -0.006083 -0.013216
0.75974 11.60956 2.08559 0.010230 0.000724 -0.010539
0.72750 5.79417 3.40229 0.001059 -0.014862 0.010166
2.65715 16.61007 5.64404 -2.006403 0.352744 0.938215
6.50588 7.79692 6.11941 0.001741 0.002360 0.016767
6.50819 9.72407 10.17541 -0.006120 0.008133 0.010768
0.75701 7.81558 7.52143 0.000923 0.000401 -0.008973
0.76526 9.79945 8.80686 0.000169 0.000122 -0.008280
6.52492 13.60403 10.29456 -0.015870 -0.088997 -0.145661
0.77512 13.71950 8.90303 -0.272965 -2.655319 1.430068
6.51895 11.75614 6.08494 0.003313 -0.035424 0.010291
6.47562 5.79317 10.21563 0.006426 -0.012928 -0.009579
0.76729 11.78539 7.49460 -0.022467 -0.020526 -0.000819
0.72904 5.81867 8.83233 0.005058 -0.012652 0.002556
2.67154 7.78471 0.68214 0.003483 -0.001763 0.022028
2.67784 9.74303 4.81015 0.006389 0.014769 -0.011374
4.58813 7.78688 2.08798 0.001150 0.008451 -0.014423
4.59516 9.71488 3.44373 0.001752 0.016555 0.001071
2.69875 13.65631 4.70723 0.014439 -0.447306 -0.444462
4.64198 13.68265 3.36917 0.062179 -0.258755 0.018423
2.69496 11.60955 0.73070 0.012705 0.041218 0.002330
2.64310 5.80569 4.79046 0.005793 -0.011451 -0.026270
4.60478 11.65058 2.13241 -0.016421 -0.034900 0.011251
4.55962 5.79948 3.40224 0.003982 -0.007622 0.017870
2.67004 7.78862 6.11835 0.000813 0.011162 0.026266
2.68266 9.72563 10.17985 0.001778 0.010067 0.010324
4.58749 7.80344 7.51436 0.006568 -0.001284 -0.020181
4.59513 9.77823 8.80223 -0.006448 -0.001906 0.007420
2.68995 13.59645 10.31495 -0.059056 -0.084173 -0.150125
4.59066 13.68264 8.90280 -0.016267 -0.180093 0.286135
2.68466 11.72961 6.09084 0.011415 -0.019510 0.044865
2.64433 5.79334 10.21697 0.003039 -0.014907 -0.011489
4.60243 11.76016 7.49302 0.003776 0.025129 -0.014498
4.55960 5.81236 8.83121 0.002423 -0.013812 0.006840
4.59343 16.72556 8.03642 0.789934 -0.311183 0.586207
2.60091 14.97234 5.69249 0.818963 0.687483 -0.078997
0.86163 14.93261 2.28137 0.016722 0.029664 0.027467
2.55989 4.50483 5.86188 0.002584 0.017109 -0.000276
0.64266 4.48499 2.34097 -0.001462 0.009980 -0.002916
2.77485 14.92142 0.50304 0.047541 0.048822 0.038033
0.87074 15.13283 8.29616 0.180251 3.559906 -1.701798
2.55956 4.48779 0.44510 -0.000639 0.009712 0.000565
0.64537 4.53378 7.74223 -0.000468 0.009576 -0.003901
6.57985 15.02913 5.73336 -0.165217 0.249397 0.279337
4.72166 14.94177 2.26229 -0.053090 0.156001 0.136253
6.39047 4.51413 5.86593 0.000749 0.013517 -0.001111
4.47679 4.49108 2.33966 -0.001182 0.014381 -0.000183
6.60556 14.93561 0.47703 0.012611 0.039894 0.033082
4.54717 15.08973 8.04786 -0.148775 0.259527 -0.187284
6.39205 4.48787 0.44408 -0.001973 0.012599 0.000844
4.47530 4.52444 7.74492 -0.000212 0.009575 -0.003828
0.09547 15.03833 1.63127 -0.013531 -0.012050 -0.009425
7.15076 4.43107 6.51835 0.001463 -0.005569 -0.002240
1.40108 4.39554 1.68894 0.002071 -0.005080 0.000306
2.01003 15.03618 1.15588 -0.006246 -0.013192 -0.024219
0.45721 15.87590 7.79258 0.194826 -0.740322 0.433888
7.14993 4.39920 1.09719 0.001170 -0.006556 -0.004587
1.40712 4.44205 7.09253 -0.000362 -0.006961 0.002397
7.25739 15.73347 5.72363 0.087925 0.095426 -0.181129
3.93874 15.05268 1.63297 -0.041131 -0.018229 -0.046005
3.31889 4.42091 6.51527 0.004014 -0.006210 -0.002757
5.23492 4.40144 1.68709 0.000808 -0.004622 0.002002
5.84471 15.03628 1.14045 0.022880 0.003122 -0.043042
3.31840 4.39929 1.09695 -0.000961 -0.004494 -0.002505
5.23633 4.43778 7.09359 0.002142 -0.008552 0.001058
3.44161 18.75443 6.98038 -0.786308 2.896468 0.801586
3.54756 17.37966 6.86609 0.126408 0.474801 0.094165
6.11805 17.13392 7.81906 0.134851 0.099721 -0.129867
2.55510 17.25949 4.23063 0.387076 -0.297246 -1.331299
4.21980 17.23678 9.49533 -0.159774 0.047956 -0.039847
1.10195 16.88183 6.09636 -0.410880 -0.013092 0.313048
3.29670 20.04485 7.20325 0.225015 -3.187712 -0.203742
4.28910 18.42538 5.53419 0.997108 -0.390466 -0.521201
-----------------------------------------------------------------------------------
total drift: 0.056957 0.010522 0.094882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.0368945875 eV
energy without entropy= -443.0191319124 energy(sigma->0) = -443.03097370
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.928 0.170 1.802
6 0.709 0.929 0.151 1.789
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 0.917 0.149 1.771
11 0.630 0.954 0.484 2.068
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.920 0.060 1.703
16 0.713 0.921 0.151 1.785
17 0.705 0.957 0.229 1.891
18 0.726 0.920 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.926 0.168 1.800
27 0.709 0.922 0.152 1.783
28 0.725 0.940 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.933 0.058 1.717
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.922 0.152 1.786
37 0.705 0.910 0.165 1.780
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.699
41 0.706 0.916 0.149 1.770
42 0.628 0.961 0.493 2.082
43 1.242 2.964 0.006 4.212
44 1.247 2.937 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.229 3.014 0.008 4.251
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.241 2.955 0.010 4.206
52 1.246 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.138 0.005 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.093 0.003 0.000 0.096
74 1.005 2.087 0.009 3.102
75 1.473 3.755 0.006 5.233
76 1.477 3.758 0.007 5.241
77 1.475 3.748 0.006 5.229
78 1.470 3.760 0.004 5.235
79 1.479 3.649 0.002 5.130
80 1.502 3.594 0.002 5.098
--------------------------------------------------
tot 61.78 110.46 5.09 177.33
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 835.099
User time (sec): 833.155
System time (sec): 1.944
Elapsed time (sec): 835.214
Maximum memory used (kb): 1591000.
Average memory used (kb): N/A
Minor page faults: 189085
Major page faults: 0
Voluntary context switches: 9103