./iterations/neb0_image08_iter49_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 19:11:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.438- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.36 26 2.37 5 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.662 0.517- 76 1.63 43 1.70 80 1.71 78 1.72 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.822- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.356 0.542 0.434- 43 1.62 27 2.36 6 2.37 38 2.38
27 0.608 0.540 0.309- 52 1.67 26 2.36 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.591 0.662 0.747- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.361 0.595 0.517- 26 1.62 11 1.70
44 0.112 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.120 0.604 0.779- 63 0.98 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.536- 66 0.98 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.625 0.705- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.526- 51 0.98
67 0.514 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.437 0.752 0.657- 79 1.00
74 0.439 0.688 0.653- 42 1.69 11 1.75
75 0.786 0.680 0.719- 42 1.60
76 0.275 0.681 0.383- 11 1.63
77 0.551 0.679 0.886- 42 1.60
78 0.141 0.664 0.576- 11 1.72
79 0.436 0.791 0.659- 73 1.00
80 0.557 0.676 0.467- 11 1.71
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)
0.849350360 0.307686320 0.062786380
0.849953270 0.385174310 0.444433090
0.099275390 0.307458590 0.192699010
0.099435630 0.383457800 0.317825970
0.858668490 0.542056950 0.438464790
0.105053190 0.538212960 0.306751990
0.849514360 0.458696610 0.066145310
0.845589990 0.229768570 0.442188330
0.100135060 0.458784370 0.193549280
0.095397180 0.229028880 0.313743740
0.349999390 0.662072980 0.517115660
0.849738660 0.308017660 0.564985970
0.849726640 0.384271860 0.938895220
0.099628050 0.309195690 0.694282330
0.100368480 0.387749740 0.812766060
0.851189240 0.537276370 0.950826380
0.101859910 0.542782700 0.822449940
0.850896180 0.464120490 0.561164410
0.845602680 0.229040820 0.942605150
0.100540850 0.466570750 0.691465150
0.095768240 0.230156120 0.814936490
0.349235500 0.307731880 0.062807060
0.349492740 0.385817050 0.444290240
0.599282450 0.307842590 0.192613400
0.600022700 0.383770980 0.318372710
0.356027460 0.541969850 0.433961280
0.607958900 0.539968560 0.309269700
0.352352150 0.458607590 0.068061090
0.345393240 0.229642020 0.442000120
0.602382900 0.459876540 0.196501150
0.595552760 0.229418970 0.313875400
0.349028330 0.308175000 0.564481160
0.350431840 0.384469990 0.939599670
0.599197720 0.308473730 0.693564430
0.599811900 0.386497220 0.812484240
0.351709710 0.536838270 0.952743270
0.599824610 0.540725880 0.821164000
0.350749870 0.465199170 0.560886530
0.345786670 0.229033760 0.942727290
0.600581670 0.464766880 0.691403080
0.595598680 0.229759970 0.814676510
0.590723090 0.661571770 0.747277500
0.360906510 0.594965010 0.517373550
0.112389700 0.589427030 0.209072390
0.334644540 0.178183440 0.540583330
0.084304130 0.177310950 0.215948340
0.364117700 0.588989480 0.046811080
0.119728250 0.603728670 0.778857690
0.334502560 0.177530680 0.041073500
0.084637950 0.179559310 0.714025600
0.868828080 0.591699770 0.535886840
0.615515370 0.591053680 0.211415330
0.834382150 0.178389240 0.540923730
0.584697480 0.177776240 0.215868240
0.861193310 0.589754670 0.044330120
0.597121000 0.596246730 0.745558620
0.834575180 0.177528380 0.040908390
0.584514710 0.178928370 0.714438940
0.012093880 0.593910870 0.149528280
0.933545030 0.175156480 0.601170350
0.183291140 0.173760200 0.155801400
0.263568570 0.594054270 0.106270990
0.091464850 0.624501130 0.704737450
0.933551990 0.173909290 0.101053540
0.184177100 0.175777720 0.654244650
0.946165720 0.622363360 0.525510780
0.514219060 0.594967620 0.152381060
0.433730330 0.174702240 0.600778170
0.683672870 0.174180980 0.155725420
0.762117630 0.594536390 0.105237870
0.433505610 0.174027680 0.101227920
0.683837770 0.175416050 0.654389030
0.436730300 0.751835140 0.657250090
0.438624300 0.688440730 0.652682610
0.786325230 0.679518010 0.718576250
0.275030400 0.680571420 0.383463700
0.550825590 0.678992870 0.886056580
0.141286810 0.664057170 0.576116400
0.436049960 0.791339340 0.658864430
0.557333770 0.675605470 0.467268190
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)
0.84935036 0.30768632 0.06278638
0.84995327 0.38517431 0.44443309
0.09927539 0.30745859 0.19269901
0.09943563 0.38345780 0.31782597
0.85866849 0.54205695 0.43846479
0.10505319 0.53821296 0.30675199
0.84951436 0.45869661 0.06614531
0.84558999 0.22976857 0.44218833
0.10013506 0.45878437 0.19354928
0.09539718 0.22902888 0.31374374
0.34999939 0.66207298 0.51711566
0.84973866 0.30801766 0.56498597
0.84972664 0.38427186 0.93889522
0.09962805 0.30919569 0.69428233
0.10036848 0.38774974 0.81276606
0.85118924 0.53727637 0.95082638
0.10185991 0.54278270 0.82244994
0.85089618 0.46412049 0.56116441
0.84560268 0.22904082 0.94260515
0.10054085 0.46657075 0.69146515
0.09576824 0.23015612 0.81493649
0.34923550 0.30773188 0.06280706
0.34949274 0.38581705 0.44429024
0.59928245 0.30784259 0.19261340
0.60002270 0.38377098 0.31837271
0.35602746 0.54196985 0.43396128
0.60795890 0.53996856 0.30926970
0.35235215 0.45860759 0.06806109
0.34539324 0.22964202 0.44200012
0.60238290 0.45987654 0.19650115
0.59555276 0.22941897 0.31387540
0.34902833 0.30817500 0.56448116
0.35043184 0.38446999 0.93959967
0.59919772 0.30847373 0.69356443
0.59981190 0.38649722 0.81248424
0.35170971 0.53683827 0.95274327
0.59982461 0.54072588 0.82116400
0.35074987 0.46519917 0.56088653
0.34578667 0.22903376 0.94272729
0.60058167 0.46476688 0.69140308
0.59559868 0.22975997 0.81467651
0.59072309 0.66157177 0.74727750
0.36090651 0.59496501 0.51737355
0.11238970 0.58942703 0.20907239
0.33464454 0.17818344 0.54058333
0.08430413 0.17731095 0.21594834
0.36411770 0.58898948 0.04681108
0.11972825 0.60372867 0.77885769
0.33450256 0.17753068 0.04107350
0.08463795 0.17955931 0.71402560
0.86882808 0.59169977 0.53588684
0.61551537 0.59105368 0.21141533
0.83438215 0.17838924 0.54092373
0.58469748 0.17777624 0.21586824
0.86119331 0.58975467 0.04433012
0.59712100 0.59624673 0.74555862
0.83457518 0.17752838 0.04090839
0.58451471 0.17892837 0.71443894
0.01209388 0.59391087 0.14952828
0.93354503 0.17515648 0.60117035
0.18329114 0.17376020 0.15580140
0.26356857 0.59405427 0.10627099
0.09146485 0.62450113 0.70473745
0.93355199 0.17390929 0.10105354
0.18417710 0.17577772 0.65424465
0.94616572 0.62236336 0.52551078
0.51421906 0.59496762 0.15238106
0.43373033 0.17470224 0.60077817
0.68367287 0.17418098 0.15572542
0.76211763 0.59453639 0.10523787
0.43350561 0.17402768 0.10122792
0.68383777 0.17541605 0.65438903
0.43673030 0.75183514 0.65725009
0.43862430 0.68844073 0.65268261
0.78632523 0.67951801 0.71857625
0.27503040 0.68057142 0.38346370
0.55082559 0.67899287 0.88605658
0.14128681 0.66405717 0.57611640
0.43604996 0.79133934 0.65886443
0.55733377 0.67560547 0.46726819
position of ions in cartesian coordinates (Angst):
6.50865674 7.79252528 0.68043232
6.51327690 9.75500161 4.81643695
0.76075724 7.78675774 2.08832927
0.76198518 9.71152893 3.44436267
6.58006251 13.72824273 4.75175693
0.80503310 13.63088907 3.32435107
6.50991349 11.61704208 0.71683392
6.47984065 5.81916476 4.79210990
0.76734498 11.61926471 2.09754387
0.73103813 5.80043122 3.40012248
2.68208033 16.76779271 5.60411686
6.51163233 7.80091686 6.12289985
6.51154021 9.73214598 10.17505161
0.76345971 7.83075188 7.52411812
0.76913370 9.82022747 8.80815711
6.52274827 13.60716880 10.30435269
0.78056268 13.74662322 8.91310384
6.52050252 11.75440835 6.08148461
6.47993790 5.80073362 10.21525709
0.77045459 11.81646413 7.49358761
0.73388160 5.82897993 8.83167863
2.67622656 7.79367914 0.68065644
2.67819782 9.77127977 4.81488885
4.59236134 7.79648300 2.08740150
4.59803395 9.71946059 3.45028784
2.72827403 13.72603682 4.70295122
4.65884985 13.67535174 3.35163615
2.70010976 11.61478755 0.73759573
2.64678294 5.81595973 4.79007022
4.61612040 11.64692523 2.12953405
4.56378036 5.81031072 3.40154932
2.67463900 7.80490168 6.11742910
2.68539423 9.73716386 10.18268592
4.59171205 7.81246738 7.51633805
4.59641857 9.78850589 8.80510295
2.69518668 13.59607339 10.32512653
4.59651597 13.69453178 8.89916777
2.68783133 11.78172722 6.07847316
2.64979783 5.80055481 10.21658075
4.60231740 11.77077896 7.49291494
4.56413224 5.81894695 8.82886115
4.52677011 16.75509896 8.09844056
2.76566268 15.06820284 5.60691168
0.86125351 14.92794685 2.26577185
2.56441457 4.51270944 5.85844210
0.64603098 4.49061258 2.34028831
2.79027035 14.91686537 0.50730384
0.91748955 15.29015304 8.44068329
2.56332657 4.49617751 0.44512420
0.64858907 4.54755500 7.73808107
6.65791646 14.98550671 5.80754502
4.71675583 14.96914371 2.29116290
6.39395385 4.51792157 5.86213110
4.48059526 4.50239661 2.33942024
6.59941045 14.93624472 0.48041704
4.57579794 15.10066393 8.07981261
6.39543306 4.49611926 0.44333486
4.47919467 4.53157568 7.74256055
0.09267661 15.04150548 1.62047685
7.15384892 4.43604804 6.51503939
1.40457833 4.40068558 1.68846028
2.01975231 15.04513725 1.15168635
0.70090429 15.81624052 7.63742298
7.15390225 4.40446146 1.09514349
1.41136754 4.45178169 7.09021938
7.25056253 15.76209893 5.69509696
3.94051208 15.06826894 1.65139317
3.32371889 4.42454387 6.51078923
5.23905357 4.41134234 1.68763687
5.84018361 15.05734752 1.14049016
3.32199684 4.40745983 1.09703329
5.24031722 4.44262197 7.09178406
3.34670796 19.04112712 7.12279011
3.36122187 17.43558762 7.07329114
6.02568887 17.20960902 7.78739765
2.10758546 17.23628790 4.15569582
4.22103158 17.19630922 9.60242553
1.08269495 16.81804470 6.24352322
3.34149445 20.04161839 7.14028513
4.27090441 17.11051925 5.06390686
--------------------------------------------------------------------------------------------------------
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 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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 2348
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102451E+04 (-0.1160327E+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 = 23811.09527431
-Hartree energ DENC = -37986.63202376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12912647
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00575831
eigenvalues EBANDS = -532.23486488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.45062332 eV
energy without entropy = 2102.44486501 energy(sigma->0) = 2102.44870388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244502E+04 (-0.2154170E+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 = 23811.09527431
-Hartree energ DENC = -37986.63202376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12912647
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01731077
eigenvalues EBANDS = -2776.74832536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.05128469 eV
energy without entropy = -142.06859546 energy(sigma->0) = -142.05705495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240860E+03 (-0.3207965E+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 = 23811.09527431
-Hartree energ DENC = -37986.63202376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12912647
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02126229
eigenvalues EBANDS = -3100.79575099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.13728339 eV
energy without entropy = -466.11602110 energy(sigma->0) = -466.13019596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1279210E+02 (-0.1274186E+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 = 23811.09527431
-Hartree energ DENC = -37986.63202376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12912647
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02398502
eigenvalues EBANDS = -3113.58513107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.92938619 eV
energy without entropy = -478.90540117 energy(sigma->0) = -478.92139118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4524722E+00 (-0.4522602E+00)
number of electron 325.9999856 magnetization
augmentation part 12.2170441 magnetization
Broyden mixing:
rms(total) = 0.42742E+01 rms(broyden)= 0.42708E+01
rms(prec ) = 0.44610E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -37986.63202376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12912647
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02406973
eigenvalues EBANDS = -3114.03751852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.38185835 eV
energy without entropy = -479.35778862 energy(sigma->0) = -479.37383511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3175813E+02 (-0.1441511E+02)
number of electron 325.9999874 magnetization
augmentation part 9.4303055 magnetization
Broyden mixing:
rms(total) = 0.27059E+01 rms(broyden)= 0.27040E+01
rms(prec ) = 0.27648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38392.52905567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45340695
PAW double counting = 19899.24405424 -19230.29823221
entropy T*S EENTRO = 0.01104598
eigenvalues EBANDS = -2696.48209453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.62372673 eV
energy without entropy = -447.63477271 energy(sigma->0) = -447.62740873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6686305E+00 (-0.5658979E+01)
number of electron 325.9999864 magnetization
augmentation part 9.1200726 magnetization
Broyden mixing:
rms(total) = 0.13624E+01 rms(broyden)= 0.13605E+01
rms(prec ) = 0.14315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
1.1999 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38443.85921268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43214186
PAW double counting = 26852.12772125 -26183.18574393
entropy T*S EENTRO = -0.01381906
eigenvalues EBANDS = -2649.77059317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.29235723 eV
energy without entropy = -448.27853817 energy(sigma->0) = -448.28775088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.1394710E+01 (-0.8227485E+00)
number of electron 325.9999875 magnetization
augmentation part 9.0121748 magnetization
Broyden mixing:
rms(total) = 0.99393E+00 rms(broyden)= 0.99132E+00
rms(prec ) = 0.10719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
1.2827 1.2827 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38451.16601429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04387235
PAW double counting = 30819.24524793 -30149.94008987
entropy T*S EENTRO = 0.00417766
eigenvalues EBANDS = -2644.06198949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89764719 eV
energy without entropy = -446.90182485 energy(sigma->0) = -446.89903974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5193890E+00 (-0.1280443E+01)
number of electron 325.9999865 magnetization
augmentation part 9.4218853 magnetization
Broyden mixing:
rms(total) = 0.55421E+00 rms(broyden)= 0.54977E+00
rms(prec ) = 0.64143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
2.2145 0.9625 0.9625 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38466.60857779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.32869036
PAW double counting = 32873.46514060 -32203.96080062
entropy T*S EENTRO = -0.01389777
eigenvalues EBANDS = -2629.56596149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.37825818 eV
energy without entropy = -446.36436042 energy(sigma->0) = -446.37362559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2966718E+00 (-0.8364964E-01)
number of electron 325.9999879 magnetization
augmentation part 9.0902787 magnetization
Broyden mixing:
rms(total) = 0.60263E+00 rms(broyden)= 0.59836E+00
rms(prec ) = 0.68011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
2.2715 1.0443 1.0443 0.6819 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38496.64322697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37121429
PAW double counting = 34953.61591210 -34284.35051410
entropy T*S EENTRO = 0.00263534
eigenvalues EBANDS = -2602.05475556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08158638 eV
energy without entropy = -446.08422172 energy(sigma->0) = -446.08246482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3216440E+00 (-0.3379495E+00)
number of electron 325.9999868 magnetization
augmentation part 9.2869910 magnetization
Broyden mixing:
rms(total) = 0.27676E+00 rms(broyden)= 0.27151E+00
rms(prec ) = 0.31730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
2.3095 1.3076 0.9466 0.9466 0.5556 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38501.74838712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65666519
PAW double counting = 34989.20199711 -34319.84137350
entropy T*S EENTRO = -0.06206919
eigenvalues EBANDS = -2596.94392337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75994237 eV
energy without entropy = -445.69787317 energy(sigma->0) = -445.73925264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4421409E-02 (-0.9077317E-01)
number of electron 325.9999874 magnetization
augmentation part 9.1529245 magnetization
Broyden mixing:
rms(total) = 0.22579E+00 rms(broyden)= 0.22389E+00
rms(prec ) = 0.25316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
2.2104 1.6717 0.9626 0.8608 0.8608 0.5509 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38500.31530151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82960080
PAW double counting = 34965.11253864 -34295.71691417
entropy T*S EENTRO = -0.04831879
eigenvalues EBANDS = -2598.60311727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76436378 eV
energy without entropy = -445.71604499 energy(sigma->0) = -445.74825751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1263693E-01 (-0.7580272E-01)
number of electron 325.9999868 magnetization
augmentation part 9.2929927 magnetization
Broyden mixing:
rms(total) = 0.26113E+00 rms(broyden)= 0.25916E+00
rms(prec ) = 0.30048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
2.2614 2.2614 0.8740 0.8740 0.8867 0.8867 0.4701 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38500.21639047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76303707
PAW double counting = 34804.57575195 -34135.09868582
entropy T*S EENTRO = -0.06388627
eigenvalues EBANDS = -2598.71397567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77700071 eV
energy without entropy = -445.71311444 energy(sigma->0) = -445.75570528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.3485682E-01 (-0.3365599E-01)
number of electron 325.9999872 magnetization
augmentation part 9.2012022 magnetization
Broyden mixing:
rms(total) = 0.67916E-01 rms(broyden)= 0.64777E-01
rms(prec ) = 0.73631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
2.6952 2.5650 0.9626 0.9253 0.9253 0.8263 0.8263 0.4465 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38500.05025224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86942909
PAW double counting = 34733.34303729 -34063.85770935
entropy T*S EENTRO = -0.07080204
eigenvalues EBANDS = -2598.95299516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74214389 eV
energy without entropy = -445.67134185 energy(sigma->0) = -445.71854321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5993785E-02 (-0.1727471E-02)
number of electron 325.9999872 magnetization
augmentation part 9.2159580 magnetization
Broyden mixing:
rms(total) = 0.37224E-01 rms(broyden)= 0.37177E-01
rms(prec ) = 0.42643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
2.7482 2.4870 1.1350 0.8978 0.8978 0.7949 0.7949 0.6366 0.4611 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.57885454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89089405
PAW double counting = 34638.69161802 -33969.16497433
entropy T*S EENTRO = -0.07455129
eigenvalues EBANDS = -2599.48941810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74813767 eV
energy without entropy = -445.67358639 energy(sigma->0) = -445.72328724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3023475E-03 (-0.4388701E-03)
number of electron 325.9999872 magnetization
augmentation part 9.2232937 magnetization
Broyden mixing:
rms(total) = 0.20035E-01 rms(broyden)= 0.20008E-01
rms(prec ) = 0.23459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
2.8857 2.4153 1.3233 0.9764 0.9764 0.8476 0.7529 0.7529 0.2984 0.4468
0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.90328345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91881514
PAW double counting = 34637.90680920 -33968.38150579
entropy T*S EENTRO = -0.07526183
eigenvalues EBANDS = -2599.19116181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74844002 eV
energy without entropy = -445.67317819 energy(sigma->0) = -445.72335274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1636249E-02 (-0.1570541E-03)
number of electron 325.9999871 magnetization
augmentation part 9.2282746 magnetization
Broyden mixing:
rms(total) = 0.14450E-01 rms(broyden)= 0.14222E-01
rms(prec ) = 0.17733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
2.9478 2.1657 2.1657 0.9198 0.9198 0.9018 0.9018 0.7390 0.7390 0.2985
0.4516 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38500.32800892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95040711
PAW double counting = 34642.38487528 -33972.86680743
entropy T*S EENTRO = -0.07709534
eigenvalues EBANDS = -2598.79059549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75007627 eV
energy without entropy = -445.67298093 energy(sigma->0) = -445.72437782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2575754E-02 (-0.5501509E-04)
number of electron 325.9999872 magnetization
augmentation part 9.2219894 magnetization
Broyden mixing:
rms(total) = 0.66217E-02 rms(broyden)= 0.65261E-02
rms(prec ) = 0.86238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
3.1947 2.4896 2.3555 0.9460 0.9460 1.0533 1.0533 0.7565 0.7565 0.2985
0.4507 0.7549 0.6350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38500.33108199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96936901
PAW double counting = 34649.26466261 -33979.75420221
entropy T*S EENTRO = -0.07618316
eigenvalues EBANDS = -2598.80236479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75265202 eV
energy without entropy = -445.67646887 energy(sigma->0) = -445.72725764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2452930E-02 (-0.6770574E-04)
number of electron 325.9999871 magnetization
augmentation part 9.2300280 magnetization
Broyden mixing:
rms(total) = 0.20926E-01 rms(broyden)= 0.20836E-01
rms(prec ) = 0.24372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
3.1744 2.4890 2.4890 0.9923 0.9923 1.0718 1.0718 0.7604 0.7604 0.8619
0.2985 0.4506 0.6381 0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.98023835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95889533
PAW double counting = 34637.14143425 -33967.62999758
entropy T*S EENTRO = -0.07749454
eigenvalues EBANDS = -2599.14485258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75510495 eV
energy without entropy = -445.67761042 energy(sigma->0) = -445.72927344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7717410E-03 (-0.3740265E-04)
number of electron 325.9999872 magnetization
augmentation part 9.2235706 magnetization
Broyden mixing:
rms(total) = 0.46260E-02 rms(broyden)= 0.43073E-02
rms(prec ) = 0.52767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
3.5658 2.4355 2.4355 1.2679 1.2679 0.9405 0.9405 1.0461 0.7648 0.7648
0.2985 0.7668 0.4499 0.6154 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.86222333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96178900
PAW double counting = 34640.93916295 -33971.42958267
entropy T*S EENTRO = -0.07617626
eigenvalues EBANDS = -2599.26599490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75587669 eV
energy without entropy = -445.67970043 energy(sigma->0) = -445.73048461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1542829E-02 (-0.2978985E-04)
number of electron 325.9999872 magnetization
augmentation part 9.2227731 magnetization
Broyden mixing:
rms(total) = 0.89181E-02 rms(broyden)= 0.88870E-02
rms(prec ) = 0.10186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
4.5113 2.8441 2.3490 1.9883 1.1236 1.1236 0.9929 0.9929 0.7614 0.7614
0.2985 0.7903 0.7903 0.4502 0.6409 0.5829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.55350745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95626225
PAW double counting = 34639.56219060 -33970.04968655
entropy T*S EENTRO = -0.07577880
eigenvalues EBANDS = -2599.57404809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75741952 eV
energy without entropy = -445.68164072 energy(sigma->0) = -445.73215992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.6337559E-03 (-0.1605598E-04)
number of electron 325.9999872 magnetization
augmentation part 9.2267717 magnetization
Broyden mixing:
rms(total) = 0.48211E-02 rms(broyden)= 0.47269E-02
rms(prec ) = 0.55026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
5.9230 2.9513 2.4692 1.5704 1.5704 1.1910 0.9292 0.9292 0.9665 0.9665
0.2985 0.7393 0.7393 0.4502 0.6467 0.6467 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.46391570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95502668
PAW double counting = 34641.42467179 -33971.91166391
entropy T*S EENTRO = -0.07661009
eigenvalues EBANDS = -2599.66271057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75805328 eV
energy without entropy = -445.68144319 energy(sigma->0) = -445.73251658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2564092E-03 (-0.5989239E-05)
number of electron 325.9999872 magnetization
augmentation part 9.2255154 magnetization
Broyden mixing:
rms(total) = 0.21787E-02 rms(broyden)= 0.21773E-02
rms(prec ) = 0.24428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
6.8450 3.1721 2.3914 2.1439 1.3197 1.1488 1.1488 0.9393 0.9393 0.2985
0.7451 0.7451 0.8808 0.8808 0.8229 0.4502 0.6205 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.46559791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95909611
PAW double counting = 34644.17794521 -33974.66612887
entropy T*S EENTRO = -0.07645178
eigenvalues EBANDS = -2599.66432096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75830969 eV
energy without entropy = -445.68185791 energy(sigma->0) = -445.73282576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1176448E-03 (-0.2001331E-05)
number of electron 325.9999872 magnetization
augmentation part 9.2252909 magnetization
Broyden mixing:
rms(total) = 0.15538E-02 rms(broyden)= 0.15530E-02
rms(prec ) = 0.17720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
6.7838 3.0662 2.3270 2.3270 1.1712 1.1712 1.2508 1.0142 1.0142 0.8920
0.8920 0.2985 0.7427 0.7427 0.7696 0.7696 0.4502 0.6208 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.39936276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95607818
PAW double counting = 34643.76178378 -33974.24989671
entropy T*S EENTRO = -0.07643292
eigenvalues EBANDS = -2599.72774540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75842733 eV
energy without entropy = -445.68199441 energy(sigma->0) = -445.73294969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3591660E-04 (-0.1009833E-05)
number of electron 325.9999872 magnetization
augmentation part 9.2247264 magnetization
Broyden mixing:
rms(total) = 0.10501E-02 rms(broyden)= 0.10295E-02
rms(prec ) = 0.11906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
7.1094 3.0574 2.3877 2.3877 1.5509 1.0082 1.0082 1.1786 1.1786 0.9447
0.9447 0.2985 0.7486 0.7486 0.8739 0.8739 0.4502 0.7639 0.6249 0.6249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.37118179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95565078
PAW double counting = 34642.70491950 -33973.19286803
entropy T*S EENTRO = -0.07628316
eigenvalues EBANDS = -2599.75584905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75846325 eV
energy without entropy = -445.68218009 energy(sigma->0) = -445.73303553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.5000357E-04 (-0.3580055E-06)
number of electron 325.9999872 magnetization
augmentation part 9.2246331 magnetization
Broyden mixing:
rms(total) = 0.12957E-02 rms(broyden)= 0.12942E-02
rms(prec ) = 0.14875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
7.3377 3.1639 2.5766 2.5766 1.6273 1.6273 1.1174 1.1174 1.0533 1.0533
0.9287 0.9287 0.2985 0.7446 0.7446 0.4502 0.7647 0.7647 0.8065 0.6234
0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.35190354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95567405
PAW double counting = 34642.68991212 -33973.17761253
entropy T*S EENTRO = -0.07625896
eigenvalues EBANDS = -2599.77547290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75851325 eV
energy without entropy = -445.68225429 energy(sigma->0) = -445.73309360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3676428E-04 (-0.4242263E-06)
number of electron 325.9999872 magnetization
augmentation part 9.2249072 magnetization
Broyden mixing:
rms(total) = 0.43219E-03 rms(broyden)= 0.42723E-03
rms(prec ) = 0.48437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
7.4914 3.2895 2.5243 2.5243 1.7201 1.7201 1.1070 1.1070 1.3573 0.2985
0.9536 0.9536 0.9049 0.9049 0.7455 0.7455 0.8823 0.8823 0.4502 0.7516
0.6243 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.33247546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95554978
PAW double counting = 34642.92519860 -33973.41250194
entropy T*S EENTRO = -0.07631227
eigenvalues EBANDS = -2599.79515724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75855002 eV
energy without entropy = -445.68223775 energy(sigma->0) = -445.73311259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1331208E-04 (-0.1236313E-06)
number of electron 325.9999872 magnetization
augmentation part 9.2250856 magnetization
Broyden mixing:
rms(total) = 0.31314E-03 rms(broyden)= 0.30608E-03
rms(prec ) = 0.35370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
7.6405 3.3546 2.9753 2.3774 2.0627 1.1756 1.1756 1.4390 1.1450 1.1450
1.0375 1.0375 0.9172 0.9172 0.2985 0.7449 0.7449 0.4502 0.8019 0.8019
0.7727 0.6241 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.32435158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95548168
PAW double counting = 34642.83956963 -33973.32708181
entropy T*S EENTRO = -0.07635792
eigenvalues EBANDS = -2599.80297184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75856333 eV
energy without entropy = -445.68220541 energy(sigma->0) = -445.73311069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7834318E-05 (-0.9268849E-07)
number of electron 325.9999872 magnetization
augmentation part 9.2250856 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.09527431
-Hartree energ DENC = -38499.31783159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95559907
PAW double counting = 34642.76069450 -33973.24839027
entropy T*S EENTRO = -0.07635445
eigenvalues EBANDS = -2599.80943694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75857116 eV
energy without entropy = -445.68221671 energy(sigma->0) = -445.73311968
--------------------------------------------------------------------------------------------------------
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 -89.9097 2 -89.9183 3 -89.9027 4 -89.8891 5 -90.0552
6 -90.0561 7 -89.7704 8 -90.2506 9 -89.7746 10 -90.2428
11 -89.9626 12 -89.8722 13 -89.9092 14 -89.8962 15 -89.9898
16 -90.1282 17 -90.1310 18 -89.8954 19 -90.2383 20 -89.9522
21 -90.2533 22 -89.9048 23 -89.9363 24 -89.9083 25 -89.8893
26 -89.9952 27 -90.0725 28 -89.7600 29 -90.2568 30 -89.7835
31 -90.2441 32 -89.8806 33 -89.9112 34 -89.8828 35 -89.9584
36 -90.1006 37 -90.2205 38 -89.9078 39 -90.2368 40 -89.9382
41 -90.2482 42 -90.1628 43 -76.1189 44 -76.7925 45 -77.0272
46 -77.0246 47 -76.7615 48 -76.3861 49 -77.0254 50 -77.0331
51 -76.4364 52 -76.8005 53 -77.0169 54 -77.0237 55 -76.8138
56 -76.5684 57 -77.0274 58 -77.0213 59 -39.9903 60 -40.3300
61 -40.3593 62 -39.9109 63 -39.8768 64 -40.3588 65 -40.3356
66 -40.0903 67 -39.9640 68 -40.3409 69 -40.3577 70 -39.9486
71 -40.3585 72 -40.3281 73 -37.2655 74 -68.2320 75 -80.3559
76 -79.4691 77 -80.3435 78 -79.8841 79 -77.7105 80 -79.3828
E-fermi : -0.9395 XC(G=0): -5.5328 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7829 2.00000
2 -24.2757 2.00000
3 -24.1827 2.00000
4 -23.5275 2.00000
5 -23.0136 2.00000
6 -21.8664 2.00000
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22 -20.0921 2.00000
23 -15.0032 2.00000
24 -12.4128 2.00000
25 -11.7253 2.00000
26 -11.4110 2.00000
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31 -10.6246 2.00000
32 -10.4620 2.00000
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34 -10.3491 2.00000
35 -10.3301 2.00000
36 -10.2356 2.00000
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120 -4.0514 2.00000
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129 -3.5641 2.00000
130 -3.5378 2.00000
131 -3.5112 2.00000
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133 -3.4642 2.00000
134 -3.3514 2.00000
135 -3.2353 2.00000
136 -3.2056 2.00000
137 -3.0587 2.00000
138 -2.6668 2.00000
139 -2.6614 2.00000
140 -2.5942 2.00000
141 -2.4888 2.00000
142 -2.4035 2.00000
143 -2.3843 2.00000
144 -2.3594 2.00000
145 -2.3466 2.00000
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148 -2.2717 2.00000
149 -2.2410 2.00000
150 -2.1482 2.00000
151 -2.0637 2.00000
152 -2.0172 2.00000
153 -2.0025 2.00000
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155 -1.9133 2.00000
156 -1.9031 2.00000
157 -1.8326 2.00000
158 -1.7534 2.00000
159 -1.6590 2.00000
160 -1.4977 2.00057
161 -1.1134 2.01164
162 -0.9875 1.39400
163 -0.9419 1.02063
164 -0.6555 -0.06204
165 0.2552 -0.00000
166 0.5809 -0.00000
167 0.5885 -0.00000
168 0.6503 -0.00000
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170 0.6542 -0.00000
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173 0.9183 -0.00000
174 0.9265 -0.00000
175 1.0045 -0.00000
176 1.1323 -0.00000
177 1.1682 -0.00000
178 1.3116 -0.00000
179 1.5355 -0.00000
180 1.5556 -0.00000
181 1.6539 -0.00000
182 1.6686 -0.00000
183 2.0121 -0.00000
184 2.0223 -0.00000
185 2.0810 -0.00000
186 2.1660 -0.00000
187 2.2217 -0.00000
188 2.2435 -0.00000
189 2.3463 -0.00000
190 2.3821 -0.00000
191 2.4145 -0.00000
192 2.4293 -0.00000
193 2.4826 -0.00000
194 2.5238 -0.00000
195 2.5589 -0.00000
196 2.7479 -0.00000
197 2.7556 -0.00000
198 2.7977 -0.00000
199 2.9352 -0.00000
200 3.0420 -0.00000
201 3.1198 -0.00000
202 3.1306 -0.00000
203 3.1371 -0.00000
204 3.1624 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2745 2.00000
3 -24.1829 2.00000
4 -23.5280 2.00000
5 -23.0121 2.00000
6 -21.8655 2.00000
7 -21.6081 2.00000
8 -21.6049 2.00000
9 -21.5744 2.00000
10 -21.5719 2.00000
11 -21.4616 2.00000
12 -21.4368 2.00000
13 -20.9158 2.00000
14 -20.9135 2.00000
15 -20.8769 2.00000
16 -20.8733 2.00000
17 -20.7059 2.00000
18 -20.6414 2.00000
19 -20.6294 2.00000
20 -20.5799 2.00000
21 -20.5425 2.00000
22 -20.0924 2.00000
23 -15.0021 2.00000
24 -11.8861 2.00000
25 -11.8759 2.00000
26 -11.2476 2.00000
27 -11.2354 2.00000
28 -11.0023 2.00000
29 -10.9955 2.00000
30 -10.8790 2.00000
31 -10.8664 2.00000
32 -10.7213 2.00000
33 -10.6911 2.00000
34 -10.5699 2.00000
35 -10.5443 2.00000
36 -10.3515 2.00000
37 -10.3494 2.00000
38 -10.3198 2.00000
39 -10.3113 2.00000
40 -9.7624 2.00000
41 -9.7331 2.00000
42 -9.6337 2.00000
43 -9.6112 2.00000
44 -9.5824 2.00000
45 -9.4511 2.00000
46 -9.4452 2.00000
47 -9.4396 2.00000
48 -9.3399 2.00000
49 -9.2990 2.00000
50 -8.7265 2.00000
51 -8.6962 2.00000
52 -8.5799 2.00000
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55 -8.4181 2.00000
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62 -7.4951 2.00000
63 -7.4038 2.00000
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66 -6.9267 2.00000
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68 -6.7584 2.00000
69 -6.7112 2.00000
70 -6.6661 2.00000
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72 -6.4461 2.00000
73 -6.3831 2.00000
74 -6.2580 2.00000
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80 -5.8381 2.00000
81 -5.8208 2.00000
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85 -5.5135 2.00000
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92 -5.2722 2.00000
93 -5.2155 2.00000
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95 -5.1242 2.00000
96 -5.0629 2.00000
97 -5.0262 2.00000
98 -5.0004 2.00000
99 -4.9839 2.00000
100 -4.9343 2.00000
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103 -4.7661 2.00000
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128 -3.7580 2.00000
129 -3.6727 2.00000
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136 -3.2911 2.00000
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138 -3.1590 2.00000
139 -3.1128 2.00000
140 -3.0991 2.00000
141 -3.0599 2.00000
142 -3.0370 2.00000
143 -2.9434 2.00000
144 -2.9284 2.00000
145 -2.6281 2.00000
146 -2.5743 2.00000
147 -2.3881 2.00000
148 -2.3843 2.00000
149 -2.2710 2.00000
150 -2.2611 2.00000
151 -2.2010 2.00000
152 -2.1946 2.00000
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154 -2.0860 2.00000
155 -1.9837 2.00000
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159 -1.8984 2.00000
160 -1.8521 2.00000
161 -1.7997 2.00000
162 -1.7114 2.00000
163 -1.6893 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.2752 2.00000
3 -24.1822 2.00000
4 -23.5272 2.00000
5 -23.0131 2.00000
6 -21.8659 2.00000
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160 -1.3103 2.02488
161 -1.2985 2.02923
162 -1.0109 1.56392
163 -0.9413 1.01522
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29967.11634-35747.90973 29591.82286 104.60326 34.18757 63.15795
Hartree 34362.94007-29370.50567 33506.79668 37.50405 46.53003 52.08541
E(xc) -1328.17120 -1329.67887 -1327.46957 0.31441 -0.15160 -0.08091
Local -68587.93600 60850.80252-67320.20057 -139.68082 -88.62968 -120.03316
n-local 890.98781 906.80515 908.09794 -0.83483 0.35956 3.14962
augment -22.58415 -20.41728 -24.10565 -0.42286 0.33741 0.76297
Kinetic 4566.63200 4545.83162 4503.28378 -2.62810 7.00239 -0.19912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4584609 -20.5156057 -17.2178810 -1.1448874 -0.3643253 -1.1572419
in kB -4.9197791 -15.6279102 -13.1158447 -0.8721262 -0.2775274 -0.8815374
external PRESSURE = -11.2211780 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.275E+02 -.125E+03 0.269E+02 0.322E+02 0.131E+03 -.277E+02 -.470E+01 -.643E+01 0.694E+00 0.114E-05 -.623E-03 -.779E-04
0.377E+02 -.829E+02 0.304E+02 -.428E+02 0.838E+02 -.347E+02 0.518E+01 -.932E+00 0.439E+01 0.186E-04 -.555E-03 0.291E-04
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.853E+00 -.468E+01 -.234E-04 0.280E-03 -.437E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 -.285E-04 0.140E-03 0.871E-05
0.338E+02 -.858E+02 -.324E+02 -.387E+02 0.869E+02 0.368E+02 0.496E+01 -.107E+01 -.442E+01 -.123E-03 -.552E-03 0.946E-04
-.416E+02 0.111E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.859E+00 -.470E+01 -.230E-04 0.139E-03 0.271E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.465E+01 0.914E-05 0.284E-03 -.153E-05
0.404E+01 -.589E+02 -.598E+01 -.409E+01 0.535E+02 0.593E+01 -.156E-01 0.615E+01 0.970E-01 -.591E-04 0.105E-02 0.597E-04
0.475E+02 -.576E+03 -.864E+02 -.542E+02 0.588E+03 0.871E+02 0.651E+01 -.127E+02 -.703E+00 -.474E-03 -.478E-03 -.293E-03
-.215E+03 -.809E+03 -.547E+02 0.259E+03 0.824E+03 0.453E+02 -.440E+02 -.149E+02 0.940E+01 0.359E-02 -.231E-02 0.134E-02
0.119E+03 -.830E+03 0.347E+03 -.134E+03 0.844E+03 -.386E+03 0.147E+02 -.139E+02 0.392E+02 -.171E-02 -.231E-02 -.235E-02
0.375E+02 -.801E+03 -.324E+03 -.471E+02 0.816E+03 0.368E+03 0.958E+01 -.148E+02 -.442E+02 0.131E-02 -.249E-02 0.372E-02
0.202E+03 -.739E+03 -.266E+02 -.229E+03 0.747E+03 0.363E+02 0.271E+02 -.831E+01 -.966E+01 -.401E-02 -.333E-02 -.157E-02
0.141E+02 -.821E+03 -.271E+02 -.144E+02 0.865E+03 0.279E+02 0.299E+00 -.448E+02 -.770E+00 -.170E-03 0.389E-02 0.256E-03
-.246E+03 -.760E+03 0.239E+03 0.278E+03 0.769E+03 -.251E+03 -.318E+02 -.935E+01 0.118E+02 0.218E-02 -.319E-02 -.570E-02
-----------------------------------------------------------------------------------------------
-.656E+02 0.657E+02 0.363E+02 -.568E-13 -.421E-11 -.853E-13 0.657E+02 -.657E+02 -.362E+02 -.240E-03 -.521E-01 -.449E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50866 7.79253 0.68043 0.004862 0.000697 -0.006019
6.51328 9.75500 4.81644 -0.004556 0.003104 0.005538
0.76076 7.78676 2.08833 0.008829 -0.000963 0.010870
0.76199 9.71153 3.44436 0.014420 0.005877 0.015569
6.58006 13.72824 4.75176 0.050426 0.012831 0.046775
0.80503 13.63089 3.32435 -0.019756 -0.018339 -0.062312
6.50991 11.61704 0.71683 0.016569 0.004571 -0.008864
6.47984 5.81916 4.79211 0.000957 0.002549 0.007719
0.76734 11.61926 2.09754 -0.000478 0.010759 0.025121
0.73104 5.80043 3.40012 0.004110 -0.000848 -0.002280
2.68208 16.76779 5.60412 0.306764 -0.119890 -0.084913
6.51163 7.80092 6.12290 0.001436 -0.002243 -0.004234
6.51154 9.73215 10.17505 0.014421 0.005243 -0.007957
0.76346 7.83075 7.52412 0.007660 0.012170 0.007343
0.76913 9.82023 8.80816 0.000263 0.008800 -0.027097
6.52275 13.60717 10.30435 -0.006742 0.003840 0.026319
0.78056 13.74662 8.91310 0.016436 0.034533 -0.009092
6.52050 11.75441 6.08148 -0.001482 0.018732 -0.011280
6.47994 5.80073 10.21526 0.003311 0.000575 0.005016
0.77045 11.81646 7.49359 0.008244 0.001883 0.000863
0.73388 5.82898 8.83168 0.004483 0.012572 -0.011947
2.67623 7.79368 0.68066 0.000255 -0.010596 -0.008877
2.67820 9.77128 4.81489 0.004484 -0.008696 0.018625
4.59236 7.79648 2.08740 -0.003228 0.004282 0.016092
4.59803 9.71946 3.45029 -0.008471 0.016623 0.007843
2.72827 13.72604 4.70295 -0.003860 0.076108 0.085551
4.65885 13.67535 3.35164 0.066603 -0.023247 -0.041323
2.70011 11.61479 0.73760 0.005173 -0.010488 -0.005283
2.64678 5.81596 4.79007 -0.000033 0.023537 0.010408
4.61612 11.64693 2.12953 0.030862 -0.002026 -0.016169
4.56378 5.81031 3.40155 -0.000586 -0.004145 -0.001899
2.67464 7.80490 6.11743 0.001404 0.016946 -0.019750
2.68539 9.73716 10.18269 -0.009374 -0.016604 -0.001455
4.59171 7.81247 7.51634 -0.005388 0.002401 0.003632
4.59642 9.78851 8.80510 0.000754 0.015717 -0.017320
2.69519 13.59607 10.32513 0.021305 -0.021965 0.037432
4.59652 13.69453 8.89917 -0.006700 -0.029060 0.013965
2.68783 11.78173 6.07847 -0.007643 -0.063262 0.014235
2.64980 5.80055 10.21658 0.000773 0.001345 0.006384
4.60232 11.77078 7.49291 -0.001893 0.008368 0.010736
4.56413 5.81895 8.82886 -0.000027 0.000798 -0.008289
4.52677 16.75510 8.09844 -0.029115 0.079537 -0.003571
2.76566 15.06820 5.60691 -0.102689 0.216877 0.067648
0.86125 14.92795 2.26577 -0.003769 0.022556 -0.020878
2.56441 4.51271 5.85844 0.003366 0.018114 0.003265
0.64603 4.49061 2.34029 0.003275 -0.000397 -0.002298
2.79027 14.91687 0.50730 -0.010731 0.003879 0.025369
0.91749 15.29015 8.44068 0.025864 -0.060504 0.037123
2.56333 4.49618 0.44512 0.002223 -0.003200 0.003512
0.64859 4.54755 7.73808 0.003571 0.003074 -0.001360
6.65792 14.98551 5.80755 0.001311 -0.121995 0.024788
4.71676 14.96914 2.29116 0.018712 0.003935 -0.044217
6.39395 4.51792 5.86213 0.002858 -0.002672 0.001326
4.48060 4.50240 2.33942 0.002012 -0.004917 -0.003377
6.59941 14.93624 0.48042 -0.018172 0.015403 0.026045
4.57580 15.10066 8.07981 -0.080006 0.080074 -0.020552
6.39543 4.49612 0.44333 0.001948 -0.004898 0.002877
4.47919 4.53158 7.74256 0.004888 -0.004418 -0.002671
0.09268 15.04151 1.62048 -0.004793 -0.009955 0.001493
7.15385 4.43605 6.51504 -0.001322 -0.002898 -0.003129
1.40458 4.40069 1.68846 -0.000450 -0.001707 0.001855
2.01975 15.04514 1.15169 -0.003555 0.012782 0.005250
0.70090 15.81624 7.63742 0.120149 0.034279 -0.120356
7.15390 4.40446 1.09514 -0.000303 -0.002916 -0.002509
1.41137 4.45178 7.09022 -0.001496 0.002227 0.002831
7.25056 15.76210 5.69510 -0.002224 0.114653 -0.064396
3.94051 15.06827 1.65139 0.005083 0.020888 -0.001414
3.32372 4.42454 6.51079 -0.000419 0.005683 -0.004517
5.23905 4.41134 1.68764 -0.000495 -0.003783 0.000030
5.84018 15.05735 1.14049 -0.000407 0.006673 0.000134
3.32200 4.40746 1.09703 -0.000039 -0.002932 -0.001513
5.24032 4.44262 7.09178 0.000669 -0.003689 0.002164
3.34671 19.04113 7.12279 -0.065211 0.709861 0.049295
3.36122 17.43559 7.07329 -0.103516 -0.005921 -0.016047
6.02569 17.20961 7.78740 -0.072787 0.063013 -0.036723
2.10759 17.23629 4.15570 -0.124380 0.038530 0.145442
4.22103 17.19631 9.60243 0.003548 -0.064913 0.079977
1.08269 16.81804 6.24352 -0.083609 -0.157899 0.020406
3.34149 20.04162 7.14029 0.011209 -0.621466 -0.004197
4.27090 17.11052 5.06391 -0.015786 -0.343446 -0.166782
-----------------------------------------------------------------------------------
total drift: 0.037383 -0.013841 0.092095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7585711637 eV
energy without entropy= -445.6822167112 energy(sigma->0) = -445.73311968
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.169 1.792
6 0.713 0.920 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.592 0.885 0.457 1.934
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.059 1.700
16 0.717 0.912 0.153 1.782
17 0.707 0.911 0.181 1.798
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.926 0.184 1.815
27 0.714 0.915 0.153 1.782
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.934 0.059 1.720
31 0.707 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.910 0.176 1.792
38 0.727 0.916 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.951 0.481 2.061
43 1.239 2.958 0.005 4.203
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.240 2.958 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.193
56 1.237 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.135 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 0.127 0.006 0.000 0.133
74 1.016 2.052 0.006 3.075
75 1.474 3.749 0.006 5.229
76 1.473 3.749 0.005 5.228
77 1.474 3.749 0.006 5.229
78 1.471 3.746 0.003 5.220
79 1.472 3.733 0.006 5.211
80 1.480 3.710 0.004 5.194
--------------------------------------------------
tot 61.80 110.33 5.03 177.16
total amount of memory used by VASP MPI-rank0 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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): 776.101
User time (sec): 774.325
System time (sec): 1.776
Elapsed time (sec): 776.209
Maximum memory used (kb): 1589628.
Average memory used (kb): N/A
Minor page faults: 169879
Major page faults: 0
Voluntary context switches: 8268