iterations/neb0_image09_iter66_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:57:37
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 0.850 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 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 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 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 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 2.37 14 2.39
22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 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 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.61 6 2.38 38 2.38 27 2.38
27 0.609 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 26 2.38 40 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 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.340 0.592 0.524- 26 1.61 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.779- 63 1.00 17 1.61
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 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.593 0.597 0.745- 37 1.62 42 1.67
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 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.113 0.626 0.701- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.948 0.623 0.530- 51 0.99
67 0.515 0.596 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 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.434 0.754 0.655- 79 0.98
74 0.440 0.689 0.647- 42 1.68 11 1.73
75 0.783 0.681 0.718- 42 1.60
76 0.265 0.684 0.394- 11 1.62
77 0.547 0.679 0.886- 42 1.60
78 0.140 0.661 0.585- 11 1.79
79 0.437 0.793 0.659- 73 0.98
80 0.554 0.660 0.452- 11 1.69
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)
0.849685580 0.307899110 0.062641870
0.850172420 0.385244480 0.444496520
0.099625750 0.307612110 0.192741490
0.099969450 0.383587890 0.318162470
0.861261120 0.542467520 0.439393740
0.104783160 0.537959680 0.304792050
0.849215940 0.458885640 0.065829070
0.845891430 0.229905580 0.442295470
0.100008520 0.458683990 0.192958820
0.095691700 0.229145580 0.313703330
0.353290850 0.659383900 0.517386370
0.850105830 0.308141120 0.565185540
0.850060470 0.384468240 0.938425070
0.100067410 0.309569330 0.694485010
0.100790270 0.388277870 0.812387160
0.852001480 0.537753910 0.951191770
0.103453730 0.543549360 0.820868640
0.851211560 0.464306320 0.560723060
0.846041780 0.229224990 0.942593470
0.101351940 0.466925100 0.690660170
0.096292090 0.230454450 0.814905910
0.349521670 0.307872070 0.062702720
0.350063280 0.385409330 0.444237110
0.599551500 0.308071350 0.192656180
0.600290760 0.384026070 0.318459100
0.353783540 0.541321580 0.435216010
0.609164120 0.541258650 0.310371380
0.353384290 0.458694590 0.068499310
0.345582240 0.229841090 0.442118830
0.603211890 0.460565040 0.197777040
0.595791650 0.229577800 0.313877470
0.349192890 0.308197390 0.564492780
0.350668350 0.384642080 0.939509040
0.599275590 0.308719280 0.693540180
0.599966770 0.386858540 0.812242680
0.353571740 0.536986730 0.953704200
0.600278100 0.541656140 0.819238940
0.351387120 0.464282430 0.560591310
0.346234280 0.229204970 0.942754070
0.600978060 0.465120670 0.691032200
0.595991810 0.229949350 0.814599980
0.587495510 0.663032160 0.745851550
0.340103980 0.592205600 0.524385310
0.112798450 0.589599130 0.208347460
0.334872180 0.178325780 0.540483470
0.084623690 0.177423370 0.215941460
0.363961540 0.589241060 0.047090620
0.110851870 0.604456980 0.779301000
0.334856200 0.177709890 0.041092330
0.084963460 0.179895520 0.713936750
0.875310460 0.590673690 0.539067910
0.617318850 0.591191400 0.209491890
0.834665860 0.178438010 0.540780550
0.585012750 0.177932390 0.215858130
0.861201080 0.590082230 0.044572010
0.592673440 0.597222760 0.744764210
0.834881710 0.177702650 0.040877230
0.584875170 0.179116900 0.714379540
0.012194290 0.594209270 0.148992340
0.933797350 0.175235590 0.601035740
0.183619150 0.173847930 0.155817880
0.263394730 0.594224870 0.106787790
0.113288880 0.625614070 0.700929130
0.933895870 0.174014990 0.100957790
0.184526470 0.176013380 0.654221680
0.947941430 0.622628630 0.529506150
0.514701780 0.595660200 0.151928470
0.434018140 0.174786140 0.600561310
0.684002910 0.174334990 0.155719350
0.761852850 0.594735490 0.105858010
0.433875950 0.174167850 0.101217070
0.684191100 0.175516720 0.654361860
0.434391870 0.753798650 0.655383330
0.440498260 0.688745610 0.647434620
0.782792000 0.681439150 0.718258900
0.265484250 0.683591100 0.393703480
0.547256280 0.678760450 0.886007310
0.140099820 0.661045870 0.584730090
0.437009000 0.792539380 0.659359310
0.553881950 0.659573140 0.451810820
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)
0.84968558 0.30789911 0.06264187
0.85017242 0.38524448 0.44449652
0.09962575 0.30761211 0.19274149
0.09996945 0.38358789 0.31816247
0.86126112 0.54246752 0.43939374
0.10478316 0.53795968 0.30479205
0.84921594 0.45888564 0.06582907
0.84589143 0.22990558 0.44229547
0.10000852 0.45868399 0.19295882
0.09569170 0.22914558 0.31370333
0.35329085 0.65938390 0.51738637
0.85010583 0.30814112 0.56518554
0.85006047 0.38446824 0.93842507
0.10006741 0.30956933 0.69448501
0.10079027 0.38827787 0.81238716
0.85200148 0.53775391 0.95119177
0.10345373 0.54354936 0.82086864
0.85121156 0.46430632 0.56072306
0.84604178 0.22922499 0.94259347
0.10135194 0.46692510 0.69066017
0.09629209 0.23045445 0.81490591
0.34952167 0.30787207 0.06270272
0.35006328 0.38540933 0.44423711
0.59955150 0.30807135 0.19265618
0.60029076 0.38402607 0.31845910
0.35378354 0.54132158 0.43521601
0.60916412 0.54125865 0.31037138
0.35338429 0.45869459 0.06849931
0.34558224 0.22984109 0.44211883
0.60321189 0.46056504 0.19777704
0.59579165 0.22957780 0.31387747
0.34919289 0.30819739 0.56449278
0.35066835 0.38464208 0.93950904
0.59927559 0.30871928 0.69354018
0.59996677 0.38685854 0.81224268
0.35357174 0.53698673 0.95370420
0.60027810 0.54165614 0.81923894
0.35138712 0.46428243 0.56059131
0.34623428 0.22920497 0.94275407
0.60097806 0.46512067 0.69103220
0.59599181 0.22994935 0.81459998
0.58749551 0.66303216 0.74585155
0.34010398 0.59220560 0.52438531
0.11279845 0.58959913 0.20834746
0.33487218 0.17832578 0.54048347
0.08462369 0.17742337 0.21594146
0.36396154 0.58924106 0.04709062
0.11085187 0.60445698 0.77930100
0.33485620 0.17770989 0.04109233
0.08496346 0.17989552 0.71393675
0.87531046 0.59067369 0.53906791
0.61731885 0.59119140 0.20949189
0.83466586 0.17843801 0.54078055
0.58501275 0.17793239 0.21585813
0.86120108 0.59008223 0.04457201
0.59267344 0.59722276 0.74476421
0.83488171 0.17770265 0.04087723
0.58487517 0.17911690 0.71437954
0.01219429 0.59420927 0.14899234
0.93379735 0.17523559 0.60103574
0.18361915 0.17384793 0.15581788
0.26339473 0.59422487 0.10678779
0.11328888 0.62561407 0.70092913
0.93389587 0.17401499 0.10095779
0.18452647 0.17601338 0.65422168
0.94794143 0.62262863 0.52950615
0.51470178 0.59566020 0.15192847
0.43401814 0.17478614 0.60056131
0.68400291 0.17433499 0.15571935
0.76185285 0.59473549 0.10585801
0.43387595 0.17416785 0.10121707
0.68419110 0.17551672 0.65436186
0.43439187 0.75379865 0.65538333
0.44049826 0.68874561 0.64743462
0.78279200 0.68143915 0.71825890
0.26548425 0.68359110 0.39370348
0.54725628 0.67876045 0.88600731
0.14009982 0.66104587 0.58473009
0.43700900 0.79253938 0.65935931
0.55388195 0.65957314 0.45181082
position of ions in cartesian coordinates (Angst):
6.51122557 7.79791444 0.67886623
6.51495627 9.75677875 4.81712436
0.76344208 7.79064582 2.08878964
0.76607589 9.71482362 3.44800941
6.59993009 13.73864091 4.76182420
0.80296383 13.62447445 3.30311069
6.50762667 11.62182950 0.71340675
6.48215062 5.82263470 4.79327101
0.76637529 11.61672247 2.09114490
0.73329507 5.80338679 3.39968455
2.70730311 16.69968853 5.60705061
6.51444599 7.80404363 6.12506265
6.51409839 9.73711954 10.16995647
0.76682657 7.84021477 7.52631462
0.77236592 9.83360299 8.80405087
6.52897254 13.61926308 10.30831252
0.79277628 13.76603980 8.89596688
6.52291931 11.75911472 6.07670159
6.48330276 5.80539794 10.21513051
0.77667005 11.82543847 7.48486383
0.73789591 5.83653549 8.83134722
2.67841951 7.79722962 0.67952568
2.68256992 9.76095377 4.81431306
4.59442310 7.80227662 2.08786511
4.60008812 9.72592105 3.45122407
2.71107865 13.70961860 4.71654906
4.66808557 13.70802482 3.36357534
2.70801915 11.61699093 0.74234483
2.64823126 5.82100141 4.79135671
4.62247303 11.66436232 2.14336120
4.56561099 5.81433328 3.40157175
2.67590004 7.80546874 6.11755502
2.68720663 9.74152225 10.18170374
4.59230877 7.81868623 7.51607525
4.59760536 9.79765676 8.80248511
2.70945560 13.59983332 10.33554038
4.59999111 13.71809173 8.87830539
2.69271464 11.75850968 6.07527378
2.65322791 5.80489091 10.21687097
4.60535497 11.77973911 7.48889562
4.56714484 5.82374323 8.82803178
4.50203684 16.79208509 8.08298717
2.60625081 14.99831747 5.68289994
0.86438580 14.93230549 2.25791559
2.56615900 4.51631437 5.85735989
0.64847980 4.49345975 2.34021375
2.78907368 14.92323693 0.51033329
0.84946896 15.30859837 8.44548756
2.56603655 4.50071622 0.44532826
0.65108349 4.55606992 7.73711818
6.70759159 14.95952001 5.84201910
4.73057608 14.97263163 2.27031808
6.39612795 4.51915673 5.86057942
4.48301120 4.50635130 2.33931068
6.59947000 14.94454057 0.48303846
4.54171584 15.12538306 8.07120338
6.39778203 4.50053285 0.44299717
4.48195692 4.53635043 7.74191681
0.09344606 15.04906281 1.61466873
7.15578247 4.43805160 6.51358058
1.40709191 4.40290744 1.68863888
2.01842016 15.04945790 1.15728705
0.86814402 15.84442706 7.59615122
7.15653744 4.40713844 1.09410582
1.41404479 4.45775006 7.08997044
7.26416997 15.76881721 5.73839582
3.94421121 15.08580936 1.64648833
3.32592441 4.42666874 6.50843906
5.24158270 4.41524282 1.68757108
5.83815457 15.06238997 1.14721078
3.32483479 4.41100980 1.09691570
5.24302482 4.44517155 7.09148961
3.32878834 19.09085537 7.10255955
3.37558222 17.44330907 7.01641731
5.99861338 17.25826420 7.78395845
2.03443236 17.31276492 4.26666698
4.19367960 17.19042291 9.60189158
1.07359893 16.74177991 6.33687202
3.34884367 20.07201085 7.14564828
4.24445277 16.70448126 4.89639133
--------------------------------------------------------------------------------------------------------
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 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2349
Maximum index for augmentation-charges 4214 (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) : 0.2096614E+04 (-0.1161104E+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 = 24081.74283960
-Hartree energ DENC = -38256.33113849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22665405
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00444218
eigenvalues EBANDS = -539.11567117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.61447906 eV
energy without entropy = 2096.61003688 energy(sigma->0) = 2096.61299833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237676E+04 (-0.2146084E+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 = 24081.74283960
-Hartree energ DENC = -38256.33113849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22665405
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01923255
eigenvalues EBANDS = -2776.80660159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.06166098 eV
energy without entropy = -141.08089354 energy(sigma->0) = -141.06807183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3252929E+03 (-0.3218598E+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 = 24081.74283960
-Hartree energ DENC = -38256.33113849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22665405
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01482961
eigenvalues EBANDS = -3102.06548721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.35460877 eV
energy without entropy = -466.33977916 energy(sigma->0) = -466.34966556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1286665E+02 (-0.1281543E+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 = 24081.74283960
-Hartree energ DENC = -38256.33113849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22665405
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01634296
eigenvalues EBANDS = -3114.93062487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.22125978 eV
energy without entropy = -479.20491682 energy(sigma->0) = -479.21581212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4774569E+00 (-0.4772132E+00)
number of electron 325.9999811 magnetization
augmentation part 12.2043644 magnetization
Broyden mixing:
rms(total) = 0.42720E+01 rms(broyden)= 0.42686E+01
rms(prec ) = 0.44549E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38256.33113849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22665405
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01637341
eigenvalues EBANDS = -3115.40805130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.69871666 eV
energy without entropy = -479.68234325 energy(sigma->0) = -479.69325885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3260343E+02 (-0.1430990E+02)
number of electron 325.9999834 magnetization
augmentation part 9.4452882 magnetization
Broyden mixing:
rms(total) = 0.27107E+01 rms(broyden)= 0.27088E+01
rms(prec ) = 0.27720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38661.57608587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45395204
PAW double counting = 19900.48234148 -19231.49559024
entropy T*S EENTRO = 0.01579447
eigenvalues EBANDS = -2697.60041136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.09528568 eV
energy without entropy = -447.11108015 energy(sigma->0) = -447.10055050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2045674E+01 (-0.7642633E+01)
number of electron 325.9999847 magnetization
augmentation part 9.1019946 magnetization
Broyden mixing:
rms(total) = 0.13668E+01 rms(broyden)= 0.13650E+01
rms(prec ) = 0.14337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
1.1956 0.7923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38717.27986861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46993342
PAW double counting = 26877.17166773 -26208.22185749
entropy T*S EENTRO = -0.01530397
eigenvalues EBANDS = -2647.89024496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.14096006 eV
energy without entropy = -449.12565609 energy(sigma->0) = -449.13585874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.2933575E+01 (-0.8167179E+00)
number of electron 325.9999840 magnetization
augmentation part 9.1058655 magnetization
Broyden mixing:
rms(total) = 0.82144E+00 rms(broyden)= 0.81994E+00
rms(prec ) = 0.86655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
1.5050 1.1345 0.5513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38725.15194819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00986757
PAW double counting = 30804.38891840 -30135.01592502
entropy T*S EENTRO = -0.02963835
eigenvalues EBANDS = -2640.03337296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.20738475 eV
energy without entropy = -446.17774640 energy(sigma->0) = -446.19750530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5359351E+00 (-0.1227750E+01)
number of electron 325.9999843 magnetization
augmentation part 9.4072505 magnetization
Broyden mixing:
rms(total) = 0.46223E+00 rms(broyden)= 0.45965E+00
rms(prec ) = 0.53682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
2.1719 0.9650 0.9650 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38745.74886493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.85359748
PAW double counting = 33261.49250455 -32592.02335532
entropy T*S EENTRO = -0.00814793
eigenvalues EBANDS = -2621.93376756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.74331990 eV
energy without entropy = -446.73517196 energy(sigma->0) = -446.74060392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.6776063E+00 (-0.5659920E-01)
number of electron 325.9999839 magnetization
augmentation part 9.1786565 magnetization
Broyden mixing:
rms(total) = 0.41289E+00 rms(broyden)= 0.41044E+00
rms(prec ) = 0.45905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
2.2268 1.0906 1.0906 0.8170 0.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38770.60861899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48838266
PAW double counting = 34929.43484676 -34260.21195524
entropy T*S EENTRO = -0.04040452
eigenvalues EBANDS = -2598.75267807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06571358 eV
energy without entropy = -446.02530906 energy(sigma->0) = -446.05224541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1630780E+00 (-0.3706586E+00)
number of electron 325.9999845 magnetization
augmentation part 9.3181367 magnetization
Broyden mixing:
rms(total) = 0.41152E+00 rms(broyden)= 0.40870E+00
rms(prec ) = 0.47866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
2.3242 1.4805 0.9457 0.9457 0.5996 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38776.14069817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86534004
PAW double counting = 34946.03008485 -34276.73967107
entropy T*S EENTRO = 0.00879075
eigenvalues EBANDS = -2593.87735179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22879159 eV
energy without entropy = -446.23758234 energy(sigma->0) = -446.23172184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2305476E+00 (-0.8604748E-01)
number of electron 325.9999840 magnetization
augmentation part 9.1586192 magnetization
Broyden mixing:
rms(total) = 0.21747E+00 rms(broyden)= 0.21446E+00
rms(prec ) = 0.24264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.3849 2.3849 0.9941 0.9941 0.9524 0.5534 0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38774.93423378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10581053
PAW double counting = 34986.19318977 -34316.85391180
entropy T*S EENTRO = -0.06547925
eigenvalues EBANDS = -2595.06833331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99824403 eV
energy without entropy = -445.93276479 energy(sigma->0) = -445.97641762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1687838E-01 (-0.6981186E-01)
number of electron 325.9999843 magnetization
augmentation part 9.2915492 magnetization
Broyden mixing:
rms(total) = 0.23273E+00 rms(broyden)= 0.23137E+00
rms(prec ) = 0.27131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
2.4196 2.4196 0.9504 0.9504 0.8671 0.8671 0.5151 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38771.44875844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86609543
PAW double counting = 34682.80248682 -34013.30338797
entropy T*S EENTRO = -0.05102411
eigenvalues EBANDS = -2598.50524796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01512241 eV
energy without entropy = -445.96409830 energy(sigma->0) = -445.99811438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3412487E-01 (-0.2441444E-01)
number of electron 325.9999841 magnetization
augmentation part 9.2250507 magnetization
Broyden mixing:
rms(total) = 0.52505E-01 rms(broyden)= 0.49855E-01
rms(prec ) = 0.56800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.3819 2.3819 1.4738 0.9612 0.9612 0.7770 0.7770 0.4842 0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38771.06473184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96462934
PAW double counting = 34668.85900783 -33999.36561595
entropy T*S EENTRO = -0.07864075
eigenvalues EBANDS = -2598.92035999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98099754 eV
energy without entropy = -445.90235679 energy(sigma->0) = -445.95478396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4530382E-02 (-0.8826302E-03)
number of electron 325.9999841 magnetization
augmentation part 9.2232609 magnetization
Broyden mixing:
rms(total) = 0.27116E-01 rms(broyden)= 0.27071E-01
rms(prec ) = 0.31521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
2.8464 2.4670 1.3779 0.9432 0.9432 0.8928 0.8928 0.7293 0.4919 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38772.01220623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05396538
PAW double counting = 34678.65742699 -34009.17310945
entropy T*S EENTRO = -0.07945958
eigenvalues EBANDS = -2598.05685885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98552792 eV
energy without entropy = -445.90606835 energy(sigma->0) = -445.95904140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1467907E-02 (-0.2960205E-03)
number of electron 325.9999841 magnetization
augmentation part 9.2316914 magnetization
Broyden mixing:
rms(total) = 0.69909E-02 rms(broyden)= 0.68339E-02
rms(prec ) = 0.10427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
2.9693 2.4471 1.8713 0.9196 0.9196 1.0005 1.0005 0.7284 0.7284 0.4897
0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38771.17734507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03647039
PAW double counting = 34622.48237204 -33952.97168294
entropy T*S EENTRO = -0.07948957
eigenvalues EBANDS = -2598.90203449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98699583 eV
energy without entropy = -445.90750626 energy(sigma->0) = -445.96049931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3070338E-02 (-0.4518916E-03)
number of electron 325.9999842 magnetization
augmentation part 9.2413221 magnetization
Broyden mixing:
rms(total) = 0.38416E-01 rms(broyden)= 0.38302E-01
rms(prec ) = 0.45040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
3.3534 2.2824 2.2824 0.9224 0.9224 0.9900 0.9900 0.9706 0.7260 0.7260
0.4893 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38771.15717842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05112285
PAW double counting = 34615.34890572 -33945.84566819
entropy T*S EENTRO = -0.07818888
eigenvalues EBANDS = -2598.93377306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99006617 eV
energy without entropy = -445.91187729 energy(sigma->0) = -445.96400321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2385682E-02 (-0.1649608E-02)
number of electron 325.9999841 magnetization
augmentation part 9.2179293 magnetization
Broyden mixing:
rms(total) = 0.45699E-01 rms(broyden)= 0.45339E-01
rms(prec ) = 0.52453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
3.4968 2.4770 2.4770 1.4438 0.9177 0.9177 0.9854 0.9854 0.3137 0.7702
0.6922 0.4796 0.5336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38770.83300042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07591956
PAW double counting = 34627.86074688 -33958.36377195
entropy T*S EENTRO = -0.07929886
eigenvalues EBANDS = -2599.27776088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99245185 eV
energy without entropy = -445.91315299 energy(sigma->0) = -445.96601890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1023037E-02 (-0.1596318E-03)
number of electron 325.9999841 magnetization
augmentation part 9.2285277 magnetization
Broyden mixing:
rms(total) = 0.78325E-02 rms(broyden)= 0.76242E-02
rms(prec ) = 0.88309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
3.4908 2.8227 2.4123 1.7713 0.9024 0.9024 0.9184 0.9184 0.8561 0.8561
0.3137 0.6316 0.4859 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38770.44873737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05831756
PAW double counting = 34625.97138162 -33956.47229077
entropy T*S EENTRO = -0.07935665
eigenvalues EBANDS = -2599.64750309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99347489 eV
energy without entropy = -445.91411823 energy(sigma->0) = -445.96702267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1287812E-02 (-0.3453942E-04)
number of electron 325.9999841 magnetization
augmentation part 9.2300184 magnetization
Broyden mixing:
rms(total) = 0.57363E-02 rms(broyden)= 0.57230E-02
rms(prec ) = 0.67220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
4.1835 2.7159 2.4058 1.7204 0.9314 0.9314 0.9631 0.9631 0.8383 0.8383
0.7157 0.7157 0.3137 0.4756 0.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38770.18137641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05073041
PAW double counting = 34624.23739925 -33954.73763976
entropy T*S EENTRO = -0.07943774
eigenvalues EBANDS = -2599.90915226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99476270 eV
energy without entropy = -445.91532495 energy(sigma->0) = -445.96828345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6996308E-03 (-0.1990868E-04)
number of electron 325.9999841 magnetization
augmentation part 9.2322238 magnetization
Broyden mixing:
rms(total) = 0.40745E-02 rms(broyden)= 0.40064E-02
rms(prec ) = 0.46870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
5.0176 3.0016 2.4178 1.8147 1.3992 0.9531 0.9531 0.8976 0.8976 0.8371
0.8371 0.8497 0.3137 0.6756 0.4794 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38770.08489409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05081139
PAW double counting = 34622.82096578 -33953.32048379
entropy T*S EENTRO = -0.07937090
eigenvalues EBANDS = -2600.00720452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99546233 eV
energy without entropy = -445.91609143 energy(sigma->0) = -445.96900536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.6200264E-03 (-0.8441521E-05)
number of electron 325.9999841 magnetization
augmentation part 9.2325451 magnetization
Broyden mixing:
rms(total) = 0.48056E-02 rms(broyden)= 0.48013E-02
rms(prec ) = 0.54984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
5.9300 2.9729 2.2975 2.2975 1.5248 0.9802 0.9802 0.8979 0.8979 0.9540
0.9540 0.3137 0.7570 0.7570 0.7074 0.5096 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38769.97136555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05020976
PAW double counting = 34626.93862181 -33957.43832707
entropy T*S EENTRO = -0.07937971
eigenvalues EBANDS = -2600.12055541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99608235 eV
energy without entropy = -445.91670265 energy(sigma->0) = -445.96962245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2025184E-03 (-0.2796950E-05)
number of electron 325.9999841 magnetization
augmentation part 9.2319416 magnetization
Broyden mixing:
rms(total) = 0.26285E-02 rms(broyden)= 0.26257E-02
rms(prec ) = 0.29989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
6.2029 3.2415 2.5146 1.8375 1.8375 1.1075 1.1075 0.9739 0.9739 0.8433
0.8433 0.9015 0.8261 0.8261 0.3137 0.6827 0.4789 0.5111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38769.90880196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04946673
PAW double counting = 34626.54879650 -33957.04878659
entropy T*S EENTRO = -0.07940104
eigenvalues EBANDS = -2600.18227232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99628487 eV
energy without entropy = -445.91688383 energy(sigma->0) = -445.96981786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1571234E-03 (-0.8329379E-05)
number of electron 325.9999841 magnetization
augmentation part 9.2301903 magnetization
Broyden mixing:
rms(total) = 0.42744E-02 rms(broyden)= 0.42438E-02
rms(prec ) = 0.49080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
6.7902 3.0122 2.4729 2.4729 1.6437 0.9784 0.9784 0.9185 0.9185 0.9805
0.9805 0.8838 0.8838 0.3137 0.8233 0.7198 0.7198 0.5106 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38769.89459224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05135251
PAW double counting = 34628.96479635 -33959.46596145
entropy T*S EENTRO = -0.07944809
eigenvalues EBANDS = -2600.19730289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99644200 eV
energy without entropy = -445.91699390 energy(sigma->0) = -445.96995930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3563906E-04 (-0.1191954E-05)
number of electron 325.9999841 magnetization
augmentation part 9.2307547 magnetization
Broyden mixing:
rms(total) = 0.19467E-02 rms(broyden)= 0.19452E-02
rms(prec ) = 0.22419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
7.1104 3.1505 2.5643 2.5643 1.3112 1.3112 1.1333 1.1333 0.9849 0.9849
0.8962 0.8962 0.8421 0.8421 0.3137 0.7837 0.7837 0.6941 0.5107 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38769.88180792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05072288
PAW double counting = 34627.59567608 -33958.09608875
entropy T*S EENTRO = -0.07942576
eigenvalues EBANDS = -2600.21026799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99647764 eV
energy without entropy = -445.91705188 energy(sigma->0) = -445.97000238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4924398E-04 (-0.9804636E-06)
number of electron 325.9999841 magnetization
augmentation part 9.2308723 magnetization
Broyden mixing:
rms(total) = 0.15453E-02 rms(broyden)= 0.15448E-02
rms(prec ) = 0.18000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
7.2589 3.2207 2.5065 2.5065 1.4529 1.4529 1.0170 1.0170 1.0344 1.0344
0.9559 0.9559 0.8643 0.8643 0.3137 0.8356 0.7864 0.7864 0.6945 0.5105
0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38769.87158696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05075479
PAW double counting = 34627.33852515 -33957.83858208
entropy T*S EENTRO = -0.07943049
eigenvalues EBANDS = -2600.22092110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99652688 eV
energy without entropy = -445.91709639 energy(sigma->0) = -445.97005005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2125904E-04 (-0.9608628E-06)
number of electron 325.9999841 magnetization
augmentation part 9.2314984 magnetization
Broyden mixing:
rms(total) = 0.10407E-02 rms(broyden)= 0.10213E-02
rms(prec ) = 0.11791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
7.4969 3.3852 2.9553 2.2904 2.2904 1.5369 1.1152 1.1152 0.3137 1.0483
1.0483 0.9195 0.9195 0.8482 0.8482 0.8896 0.8484 0.8484 0.7190 0.7190
0.5104 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38769.87721106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05078955
PAW double counting = 34627.18872282 -33957.68910640
entropy T*S EENTRO = -0.07939602
eigenvalues EBANDS = -2600.21506083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99654814 eV
energy without entropy = -445.91715212 energy(sigma->0) = -445.97008280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3042317E-04 (-0.3037071E-06)
number of electron 325.9999841 magnetization
augmentation part 9.2313182 magnetization
Broyden mixing:
rms(total) = 0.54422E-03 rms(broyden)= 0.54417E-03
rms(prec ) = 0.62254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
7.6097 3.9015 2.7237 2.3420 2.3420 1.5136 1.0510 1.0510 1.1614 1.1614
0.9491 0.9491 0.8626 0.8626 0.3137 0.8772 0.8772 0.8276 0.8276 0.7010
0.7010 0.5104 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38769.87338801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05135382
PAW double counting = 34627.07380264 -33957.57456657
entropy T*S EENTRO = -0.07940598
eigenvalues EBANDS = -2600.21908828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99657856 eV
energy without entropy = -445.91717258 energy(sigma->0) = -445.97010990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6510330E-05 (-0.8685134E-07)
number of electron 325.9999841 magnetization
augmentation part 9.2313182 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24081.74283960
-Hartree energ DENC = -38769.86074145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05093982
PAW double counting = 34627.01903394 -33957.51962522
entropy T*S EENTRO = -0.07941151
eigenvalues EBANDS = -2600.23149447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99658507 eV
energy without entropy = -445.91717357 energy(sigma->0) = -445.97011457
--------------------------------------------------------------------------------------------------------
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 -89.9471 2 -89.9509 3 -89.9405 4 -89.9334 5 -90.0854
6 -90.1109 7 -89.8255 8 -90.2891 9 -89.8187 10 -90.2806
11 -89.7487 12 -89.9092 13 -89.9479 14 -89.9369 15 -90.0283
16 -90.2513 17 -90.1916 18 -89.9311 19 -90.2748 20 -89.9868
21 -90.2899 22 -89.9437 23 -89.9569 24 -89.9454 25 -89.9230
26 -90.0128 27 -90.1708 28 -89.8180 29 -90.2903 30 -89.8442
31 -90.2839 32 -89.9114 33 -89.9542 34 -89.9224 35 -89.9980
36 -90.2168 37 -90.3191 38 -89.9249 39 -90.2729 40 -89.9881
41 -90.2869 42 -90.0088 43 -76.0855 44 -76.8664 45 -77.0601
46 -77.0606 47 -76.8195 48 -76.2394 49 -77.0613 50 -77.0683
51 -76.3848 52 -76.8540 53 -77.0523 54 -77.0607 55 -76.8499
56 -76.5428 57 -77.0640 58 -77.0569 59 -40.0404 60 -40.3680
61 -40.3956 62 -39.9481 63 -39.2848 64 -40.3956 65 -40.3704
66 -39.9060 67 -40.0230 68 -40.3798 69 -40.3933 70 -39.9232
71 -40.3941 72 -40.3642 73 -37.4370 74 -67.8458 75 -80.1987
76 -79.4370 77 -80.2428 78 -79.6058 79 -77.7484 80 -79.1206
E-fermi : -0.9668 XC(G=0): -5.5308 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6488 2.00000
2 -24.1426 2.00000
3 -24.0029 2.00000
4 -23.3047 2.00000
5 -22.9022 2.00000
6 -21.9809 2.00000
7 -21.7993 2.00000
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10 -21.2706 2.00000
11 -21.2689 2.00000
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21 -20.3444 2.00000
22 -20.0783 2.00000
23 -14.8261 2.00000
24 -12.4514 2.00000
25 -11.7561 2.00000
26 -11.4463 2.00000
27 -11.3802 2.00000
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29 -10.9552 2.00000
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31 -10.6395 2.00000
32 -10.4974 2.00000
33 -10.4866 2.00000
34 -10.3751 2.00000
35 -10.3676 2.00000
36 -10.2354 2.00000
37 -10.1893 2.00000
38 -10.1417 2.00000
39 -10.1224 2.00000
40 -10.0767 2.00000
41 -9.7523 2.00000
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120 -3.9898 2.00000
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129 -3.5763 2.00000
130 -3.5740 2.00000
131 -3.5382 2.00000
132 -3.4813 2.00000
133 -3.3639 2.00000
134 -3.2977 2.00000
135 -3.2441 2.00000
136 -3.2245 2.00000
137 -2.9167 2.00000
138 -2.6949 2.00000
139 -2.6842 2.00000
140 -2.6239 2.00000
141 -2.5162 2.00000
142 -2.4384 2.00000
143 -2.4242 2.00000
144 -2.3896 2.00000
145 -2.3841 2.00000
146 -2.3289 2.00000
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148 -2.3031 2.00000
149 -2.2733 2.00000
150 -2.1639 2.00000
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152 -2.0551 2.00000
153 -2.0404 2.00000
154 -1.9688 2.00000
155 -1.9328 2.00000
156 -1.9185 2.00000
157 -1.8602 2.00000
158 -1.7394 2.00000
159 -1.6575 2.00001
160 -1.5309 2.00049
161 -1.0953 1.87627
162 -1.0083 1.34325
163 -0.9908 1.20148
164 -0.6665 -0.05518
165 0.2190 -0.00000
166 0.5444 -0.00000
167 0.5497 -0.00000
168 0.6110 -0.00000
169 0.6117 -0.00000
170 0.6192 -0.00000
171 0.8007 -0.00000
172 0.8341 -0.00000
173 0.8792 -0.00000
174 0.8919 -0.00000
175 0.9852 -0.00000
176 1.0855 -0.00000
177 1.1395 -0.00000
178 1.2739 -0.00000
179 1.5246 -0.00000
180 1.5312 -0.00000
181 1.6230 -0.00000
182 1.6389 -0.00000
183 1.9706 -0.00000
184 1.9847 -0.00000
185 2.0416 -0.00000
186 2.1245 -0.00000
187 2.1799 -0.00000
188 2.2235 -0.00000
189 2.3104 -0.00000
190 2.3436 -0.00000
191 2.3727 -0.00000
192 2.3917 -0.00000
193 2.4434 -0.00000
194 2.4829 -0.00000
195 2.5345 -0.00000
196 2.7026 -0.00000
197 2.7158 -0.00000
198 2.7581 -0.00000
199 2.9076 -0.00000
200 2.9860 -0.00000
201 3.0771 -0.00000
202 3.0925 -0.00000
203 3.1002 -0.00000
204 3.1366 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6480 2.00000
2 -24.1417 2.00000
3 -24.0025 2.00000
4 -23.3055 2.00000
5 -22.9005 2.00000
6 -21.9799 2.00000
7 -21.6434 2.00000
8 -21.6401 2.00000
9 -21.6099 2.00000
10 -21.6073 2.00000
11 -21.5292 2.00000
12 -21.5075 2.00000
13 -20.9519 2.00000
14 -20.9495 2.00000
15 -20.9129 2.00000
16 -20.9095 2.00000
17 -20.6774 2.00000
18 -20.6715 2.00000
19 -20.6301 2.00000
20 -20.5288 2.00000
21 -20.3476 2.00000
22 -20.0784 2.00000
23 -14.8250 2.00000
24 -11.9202 2.00000
25 -11.9186 2.00000
26 -11.2774 2.00000
27 -11.2644 2.00000
28 -11.0341 2.00000
29 -11.0287 2.00000
30 -10.9141 2.00000
31 -10.9129 2.00000
32 -10.7266 2.00000
33 -10.7096 2.00000
34 -10.5967 2.00000
35 -10.5636 2.00000
36 -10.3867 2.00000
37 -10.3795 2.00000
38 -10.3449 2.00000
39 -10.3369 2.00000
40 -9.7907 2.00000
41 -9.7654 2.00000
42 -9.6532 2.00000
43 -9.6442 2.00000
44 -9.5951 2.00000
45 -9.4867 2.00000
46 -9.4811 2.00000
47 -9.4357 2.00000
48 -9.3665 2.00000
49 -9.2640 2.00000
50 -8.7563 2.00000
51 -8.7163 2.00000
52 -8.5865 2.00000
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55 -8.4488 2.00000
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62 -7.5263 2.00000
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66 -6.9551 2.00000
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70 -6.5680 2.00000
71 -6.5132 2.00000
72 -6.4144 2.00000
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74 -6.1717 2.00000
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80 -5.8475 2.00000
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92 -5.2529 2.00000
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96 -5.0630 2.00000
97 -5.0271 2.00000
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99 -4.9772 2.00000
100 -4.9588 2.00000
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103 -4.7702 2.00000
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125 -3.8830 2.00000
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128 -3.7521 2.00000
129 -3.6978 2.00000
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136 -3.3010 2.00000
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139 -3.1396 2.00000
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142 -2.9980 2.00000
143 -2.9660 2.00000
144 -2.8873 2.00000
145 -2.6453 2.00000
146 -2.5543 2.00000
147 -2.4244 2.00000
148 -2.4208 2.00000
149 -2.3097 2.00000
150 -2.2953 2.00000
151 -2.2268 2.00000
152 -2.2220 2.00000
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154 -2.1201 2.00000
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159 -1.8986 2.00000
160 -1.8686 2.00000
161 -1.8106 2.00000
162 -1.7408 2.00000
163 -1.6577 2.00001
164 -0.9978 1.25923
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.1422 2.00000
3 -24.0025 2.00000
4 -23.3043 2.00000
5 -22.9016 2.00000
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160 -1.3456 2.02217
161 -1.3310 2.02727
162 -1.0061 1.32540
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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 30260.74664-36040.49260 29861.42293 59.06719 49.85459 0.30732
Hartree 34669.19012-29663.78199 33764.42305 13.65058 63.29910 14.16760
E(xc) -1328.16052 -1329.76149 -1327.50354 0.29230 -0.18981 -0.25283
Local -69188.16493 61438.08684-67847.71764 -70.47992 -121.27423 -22.39901
n-local 888.61045 908.13177 908.36613 -1.15713 0.44884 4.12873
augment -22.29996 -20.86756 -24.09519 -0.26818 0.41376 0.84810
Kinetic 4567.92479 4544.96590 4502.96007 -2.09303 7.59982 2.39430
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5967656 -19.1624835 -17.5875221 -0.9881968 0.1520633 -0.8057754
in kB -5.7868909 -14.5971597 -13.3974215 -0.7527660 0.1158353 -0.6138052
external PRESSURE = -11.2604907 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
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
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
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 0.107E-04 0.419E-04 0.943E-06
-.214E+02 -.128E+03 0.272E+02 0.257E+02 0.134E+03 -.278E+02 -.433E+01 -.653E+01 0.589E+00 -.770E-04 0.133E-04 0.139E-03
0.388E+02 -.850E+02 0.298E+02 -.441E+02 0.860E+02 -.341E+02 0.526E+01 -.103E+01 0.429E+01 0.583E-04 0.157E-04 0.246E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.865E+00 -.468E+01 -.350E-04 0.395E-04 -.486E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 0.640E-05 -.113E-03 -.209E-04
0.323E+02 -.861E+02 -.309E+02 -.371E+02 0.871E+02 0.352E+02 0.482E+01 -.103E+01 -.431E+01 -.573E-04 0.190E-05 0.143E-06
-.416E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.866E+00 -.470E+01 0.184E-04 -.113E-03 0.366E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.870E+00 0.465E+01 0.760E-05 0.416E-04 -.284E-05
0.588E+01 -.531E+02 -.133E+01 -.608E+01 0.465E+02 0.101E+01 0.170E+00 0.683E+01 0.303E+00 0.529E-05 -.794E-04 0.478E-05
0.300E+02 -.596E+03 -.602E+02 -.357E+02 0.610E+03 0.605E+02 0.567E+01 -.138E+02 -.289E+00 0.145E-03 -.299E-03 0.244E-03
-.209E+03 -.823E+03 -.480E+02 0.254E+03 0.838E+03 0.388E+02 -.443E+02 -.152E+02 0.924E+01 -.115E-04 0.686E-03 -.878E-03
0.125E+03 -.867E+03 0.335E+03 -.143E+03 0.886E+03 -.372E+03 0.180E+02 -.181E+02 0.369E+02 0.154E-03 0.470E-03 0.104E-02
0.390E+02 -.804E+03 -.321E+03 -.485E+02 0.817E+03 0.365E+03 0.951E+01 -.133E+02 -.443E+02 -.506E-03 0.310E-03 -.121E-02
0.189E+03 -.750E+03 -.300E+02 -.211E+03 0.760E+03 0.364E+02 0.220E+02 -.994E+01 -.631E+01 0.256E-03 0.110E-02 0.947E-03
0.980E+01 -.811E+03 -.222E+02 -.898E+01 0.857E+03 0.241E+02 -.829E+00 -.465E+02 -.189E+01 -.521E-04 -.709E-03 0.552E-04
-.237E+03 -.701E+03 0.231E+03 0.270E+03 0.704E+03 -.246E+03 -.327E+02 -.308E+01 0.152E+02 -.221E-03 0.846E-03 0.172E-02
-----------------------------------------------------------------------------------------------
-.754E+02 0.722E+02 0.357E+02 0.568E-13 -.330E-11 0.568E-13 0.754E+02 -.722E+02 -.357E+02 -.864E-03 0.907E-02 0.211E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51123 7.79791 0.67887 -0.000583 0.008733 0.000374
6.51496 9.75678 4.81712 -0.000925 0.004404 0.001399
0.76344 7.79065 2.08879 -0.000009 0.006486 0.002575
0.76608 9.71482 3.44801 -0.009358 -0.001650 0.000278
6.59993 13.73864 4.76182 -0.016959 -0.003399 -0.003156
0.80296 13.62447 3.30311 0.040444 -0.002180 0.002523
6.50763 11.62183 0.71341 -0.005933 0.003713 -0.008102
6.48215 5.82263 4.79327 0.000333 -0.002862 -0.002896
0.76638 11.61672 2.09114 0.000185 -0.011860 -0.017946
0.73330 5.80339 3.39968 0.001703 0.002595 -0.000378
2.70730 16.69969 5.60705 -0.027450 -0.026113 0.028966
6.51445 7.80404 6.12506 -0.000857 0.001729 -0.001464
6.51410 9.73712 10.16996 0.000885 0.005318 -0.002948
0.76683 7.84021 7.52631 -0.003276 -0.004247 -0.003398
0.77237 9.83360 8.80405 0.000324 -0.004471 0.003831
6.52897 13.61926 10.30831 0.015331 0.017061 -0.013769
0.79278 13.76604 8.89597 0.012763 0.037723 -0.031053
6.52292 11.75911 6.07670 0.003182 -0.008669 -0.001979
6.48330 5.80540 10.21513 0.001856 0.006212 -0.001195
0.77667 11.82544 7.48486 -0.003666 0.005868 0.006721
0.73790 5.83654 8.83135 -0.000146 0.001384 0.001720
2.67842 7.79723 0.67953 0.003441 0.001212 0.003088
2.68257 9.76095 4.81431 0.005844 -0.013218 -0.019827
4.59442 7.80228 2.08787 0.005961 0.007651 -0.001919
4.60009 9.72592 3.45122 0.015523 0.002416 -0.009909
2.71108 13.70962 4.71655 0.014635 -0.048475 -0.015785
4.66809 13.70802 3.36358 -0.032145 0.016374 0.015733
2.70802 11.61699 0.74234 0.015478 -0.017419 0.005747
2.64823 5.82100 4.79136 0.001630 -0.006453 -0.004688
4.62247 11.66436 2.14336 0.002101 0.012784 0.012087
4.56561 5.81433 3.40157 0.003350 0.005071 -0.002678
2.67590 7.80547 6.11756 0.003895 -0.018089 0.010772
2.68721 9.74152 10.18170 0.005673 0.000098 -0.007176
4.59231 7.81869 7.51608 0.007899 0.003374 0.002903
4.59761 9.79766 8.80249 0.007052 -0.002525 0.003579
2.70946 13.59983 10.33554 -0.002954 0.005377 0.010763
4.59999 13.71809 8.87831 -0.005744 0.019310 -0.008276
2.69271 11.75851 6.07527 0.005083 0.007446 -0.003772
2.65323 5.80489 10.21687 0.002393 -0.004202 -0.001041
4.60535 11.77974 7.48890 0.013125 0.006558 0.003567
4.56714 5.82374 8.82803 0.003225 0.002896 0.002041
4.50204 16.79209 8.08299 -0.021875 -0.005044 -0.001673
2.60625 14.99832 5.68290 -0.043847 -0.013030 -0.000980
0.86439 14.93231 2.25792 -0.007955 0.004889 0.000123
2.56616 4.51631 5.85736 0.000626 0.004085 0.005500
0.64848 4.49346 2.34021 0.004210 0.002349 0.001084
2.78907 14.92324 0.51033 -0.003423 0.007816 0.012878
0.84947 15.30860 8.44549 -0.021969 -0.063564 0.046049
2.56604 4.50072 0.44533 0.002223 -0.002663 0.002115
0.65108 4.55607 7.73712 0.003293 0.004130 -0.001100
6.70759 14.95952 5.84202 0.003480 -0.015859 0.011002
4.73058 14.97263 2.27032 0.003357 -0.000240 -0.004288
6.39613 4.51916 5.86058 0.002795 -0.000833 0.001076
4.48301 4.50635 2.33931 0.003151 0.001851 0.001732
6.59947 14.94454 0.48304 -0.000134 0.009548 0.001660
4.54172 15.12538 8.07120 0.021191 0.033156 -0.008545
6.39778 4.50053 0.44300 0.004200 0.000626 -0.000818
4.48196 4.53635 7.74192 0.003089 0.002732 -0.000074
0.09345 15.04906 1.61467 -0.001069 0.008960 -0.010005
7.15578 4.43805 6.51358 0.000576 -0.002516 -0.000340
1.40709 4.40291 1.68864 0.000719 0.000261 0.002331
2.01842 15.04946 1.15729 -0.007056 0.003428 0.004130
0.86814 15.84443 7.59615 0.093273 0.045009 -0.097838
7.15654 4.40714 1.09411 -0.000346 -0.001103 -0.001241
1.41404 4.45775 7.08997 0.000781 0.003878 0.000981
7.26417 15.76882 5.73840 -0.000482 0.012729 0.029482
3.94421 15.08581 1.64649 0.009054 0.000186 -0.011065
3.32592 4.42667 6.50844 0.001473 0.006351 0.000412
5.24158 4.41524 1.68757 -0.001047 -0.002204 0.002534
5.83815 15.06239 1.14721 0.008670 -0.003904 0.003974
3.32483 4.41101 1.09692 0.000391 -0.001965 -0.000077
5.24302 4.44517 7.09149 0.001274 -0.000806 0.003361
3.32879 19.09086 7.10256 -0.025682 0.203636 -0.018333
3.37558 17.44331 7.01642 -0.017644 0.074509 -0.030409
5.99861 17.25826 7.78396 -0.041364 0.010770 0.009372
2.03443 17.31276 4.26667 0.010810 0.041915 0.081416
4.19368 17.19042 9.60189 -0.004293 0.005547 -0.026275
1.07360 16.74178 6.33687 0.018885 -0.054885 0.047095
3.34884 20.07201 7.14565 -0.011213 -0.149825 0.018512
4.24445 16.70448 4.89639 -0.071430 -0.185884 -0.029070
-----------------------------------------------------------------------------------
total drift: 0.020892 -0.034249 0.044373
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9965850720 eV
energy without entropy= -445.9171735664 energy(sigma->0) = -445.97011457
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.173 1.798
6 0.714 0.919 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.889 0.454 1.940
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 0.723 0.917 0.060 1.700
16 0.719 0.903 0.153 1.775
17 0.708 0.906 0.185 1.800
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 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 0.930 0.062 1.715
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.719
26 0.706 0.925 0.185 1.816
27 0.715 0.903 0.152 1.770
28 0.727 0.940 0.059 1.726
29 0.707 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.719 0.906 0.154 1.779
37 0.707 0.904 0.176 1.787
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.950 0.480 2.059
43 1.244 2.954 0.006 4.204
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 1.248 2.938 0.009 4.194
48 1.241 2.954 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 1.008 2.077 0.006 3.091
75 1.475 3.748 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.228
78 1.471 3.739 0.003 5.214
79 1.471 3.741 0.006 5.218
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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): 780.526
User time (sec): 778.642
System time (sec): 1.884
Elapsed time (sec): 780.588
Maximum memory used (kb): 1573252.
Average memory used (kb): N/A
Minor page faults: 170658
Major page faults: 0
Voluntary context switches: 8300