./iterations/neb0_image03_iter60_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 21:37:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.851 0.459 0.064- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.528- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.66 6 2.36 27 2.37 38 2.38
27 0.607 0.538 0.309- 52 1.68 5 2.36 30 2.37 26 2.37
28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.536 0.952- 47 1.68 28 2.34 37 2.35 17 2.36
37 0.599 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.62 56 1.64 74 1.68
43 0.353 0.593 0.523- 11 1.64 26 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.593 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.00
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.027 0.622 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.622 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.437 0.726 0.651- 74 1.07
74 0.449 0.684 0.644- 73 1.07 42 1.68 11 1.68
75 0.798 0.675 0.718- 42 1.62
76 0.365 0.680 0.393- 11 1.60
77 0.560 0.679 0.881- 42 1.60
78 0.125 0.668 0.546- 11 1.62
79 0.455 0.786 0.639-
80 0.582 0.766 0.513-
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)
0.848490110 0.307206220 0.063056160
0.848939130 0.385287820 0.444910980
0.098464650 0.307095970 0.193161580
0.098681620 0.383373790 0.318130100
0.856156250 0.540945730 0.436852890
0.103245230 0.537497930 0.307398050
0.850828800 0.459014030 0.064479760
0.845233560 0.229344540 0.442134130
0.099462340 0.458499130 0.193090110
0.095123740 0.228591270 0.314047200
0.332807880 0.657229320 0.528402600
0.848942040 0.307718030 0.564651070
0.849489310 0.383954030 0.939037140
0.099120570 0.308387350 0.693867490
0.099404700 0.386655360 0.812184240
0.851087490 0.537874620 0.949042430
0.102387070 0.541671590 0.824729350
0.850092540 0.463957260 0.563032670
0.845163170 0.228498250 0.942552870
0.099145600 0.465337990 0.693354090
0.095303340 0.229465630 0.814786030
0.348285190 0.307049210 0.063030030
0.348713500 0.385497050 0.444683450
0.598277990 0.307166980 0.193168580
0.598976140 0.383655390 0.317912740
0.353814720 0.539793470 0.434030830
0.606675260 0.538286480 0.308608620
0.350448840 0.457992190 0.067238970
0.345155810 0.229315880 0.442022330
0.602038580 0.459018010 0.193160980
0.595147840 0.228637460 0.314103110
0.348685260 0.307847010 0.564133250
0.349152050 0.383692260 0.939340240
0.598553890 0.307916450 0.693474150
0.599175170 0.385793070 0.812430650
0.350929820 0.536483910 0.952471690
0.598565490 0.539176380 0.824847620
0.348776330 0.463789980 0.563390710
0.345167240 0.228449010 0.942644160
0.599239780 0.464049030 0.692530770
0.595084650 0.229276840 0.814725960
0.596654550 0.658963950 0.743055340
0.352865750 0.592923200 0.523343680
0.110906490 0.589783550 0.211936940
0.334273010 0.178012540 0.541082910
0.083952130 0.176891730 0.216073940
0.362936110 0.588789710 0.047487310
0.125735480 0.598683220 0.753787960
0.334107840 0.176902960 0.041011450
0.084319440 0.178566470 0.714591850
0.853919150 0.593387830 0.527354430
0.614376080 0.590197060 0.212046150
0.834082600 0.178086610 0.541311720
0.584245210 0.176981360 0.215998500
0.861743780 0.590041270 0.044888550
0.593834340 0.594306640 0.743615170
0.834117340 0.176937700 0.040926060
0.584239290 0.178297420 0.714790770
0.011206090 0.593318080 0.151364510
0.933250840 0.174778130 0.601502380
0.182823780 0.173351580 0.155847090
0.262320000 0.593882190 0.106441040
0.026702980 0.622039150 0.736455410
0.933015390 0.173443260 0.101170550
0.183572070 0.175023520 0.654521690
0.938239660 0.622317080 0.518087190
0.513057290 0.594015760 0.152843390
0.433383070 0.174525720 0.601245720
0.683111130 0.173516890 0.155722240
0.761470220 0.594251350 0.104785630
0.432975940 0.173442870 0.101273590
0.683447620 0.174907840 0.654625870
0.437305960 0.725839330 0.651272660
0.449367350 0.683905230 0.644134280
0.797730580 0.674885290 0.718056060
0.365304050 0.680105510 0.393016030
0.560368940 0.679300080 0.880552440
0.125213200 0.667672410 0.545688500
0.455072540 0.785948400 0.638960140
0.582362600 0.765719500 0.512532440
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)
0.84849011 0.30720622 0.06305616
0.84893913 0.38528782 0.44491098
0.09846465 0.30709597 0.19316158
0.09868162 0.38337379 0.31813010
0.85615625 0.54094573 0.43685289
0.10324523 0.53749793 0.30739805
0.85082880 0.45901403 0.06447976
0.84523356 0.22934454 0.44213413
0.09946234 0.45849913 0.19309011
0.09512374 0.22859127 0.31404720
0.33280788 0.65722932 0.52840260
0.84894204 0.30771803 0.56465107
0.84948931 0.38395403 0.93903714
0.09912057 0.30838735 0.69386749
0.09940470 0.38665536 0.81218424
0.85108749 0.53787462 0.94904243
0.10238707 0.54167159 0.82472935
0.85009254 0.46395726 0.56303267
0.84516317 0.22849825 0.94255287
0.09914560 0.46533799 0.69335409
0.09530334 0.22946563 0.81478603
0.34828519 0.30704921 0.06303003
0.34871350 0.38549705 0.44468345
0.59827799 0.30716698 0.19316858
0.59897614 0.38365539 0.31791274
0.35381472 0.53979347 0.43403083
0.60667526 0.53828648 0.30860862
0.35044884 0.45799219 0.06723897
0.34515581 0.22931588 0.44202233
0.60203858 0.45901801 0.19316098
0.59514784 0.22863746 0.31410311
0.34868526 0.30784701 0.56413325
0.34915205 0.38369226 0.93934024
0.59855389 0.30791645 0.69347415
0.59917517 0.38579307 0.81243065
0.35092982 0.53648391 0.95247169
0.59856549 0.53917638 0.82484762
0.34877633 0.46378998 0.56339071
0.34516724 0.22844901 0.94264416
0.59923978 0.46404903 0.69253077
0.59508465 0.22927684 0.81472596
0.59665455 0.65896395 0.74305534
0.35286575 0.59292320 0.52334368
0.11090649 0.58978355 0.21193694
0.33427301 0.17801254 0.54108291
0.08395213 0.17689173 0.21607394
0.36293611 0.58878971 0.04748731
0.12573548 0.59868322 0.75378796
0.33410784 0.17690296 0.04101145
0.08431944 0.17856647 0.71459185
0.85391915 0.59338783 0.52735443
0.61437608 0.59019706 0.21204615
0.83408260 0.17808661 0.54131172
0.58424521 0.17698136 0.21599850
0.86174378 0.59004127 0.04488855
0.59383434 0.59430664 0.74361517
0.83411734 0.17693770 0.04092606
0.58423929 0.17829742 0.71479077
0.01120609 0.59331808 0.15136451
0.93325084 0.17477813 0.60150238
0.18282378 0.17335158 0.15584709
0.26232000 0.59388219 0.10644104
0.02670298 0.62203915 0.73645541
0.93301539 0.17344326 0.10117055
0.18357207 0.17502352 0.65452169
0.93823966 0.62231708 0.51808719
0.51305729 0.59401576 0.15284339
0.43338307 0.17452572 0.60124572
0.68311113 0.17351689 0.15572224
0.76147022 0.59425135 0.10478563
0.43297594 0.17344287 0.10127359
0.68344762 0.17490784 0.65462587
0.43730596 0.72583933 0.65127266
0.44936735 0.68390523 0.64413428
0.79773058 0.67488529 0.71805606
0.36530405 0.68010551 0.39301603
0.56036894 0.67930008 0.88055244
0.12521320 0.66767241 0.54568850
0.45507254 0.78594840 0.63896014
0.58236260 0.76571950 0.51253244
position of ions in cartesian coordinates (Angst):
6.50206456 7.78036617 0.68335600
6.50550545 9.75787639 4.82161597
0.75454446 7.77757396 2.09334226
0.75620712 9.70940128 3.44765861
6.56081096 13.70009975 4.73428835
0.79117852 13.61278007 3.33135259
6.51998618 11.62508113 0.69878392
6.47710929 5.80842569 4.79152252
0.76218986 11.61204067 2.09256773
0.72894273 5.78934822 3.40341116
2.55034007 16.64512120 5.72643636
6.50552775 7.79332837 6.11927045
6.50972153 9.72409655 10.17658964
0.75957084 7.81027970 7.51962239
0.76174816 9.79251098 8.80185178
6.52196854 13.62232020 10.28501956
0.78460236 13.71848302 8.93780640
6.51434414 11.75027436 6.10173143
6.47656989 5.78699238 10.21469052
0.75976265 11.78524300 7.51405855
0.73031902 5.81149244 8.83004805
2.66894424 7.77638970 0.68307282
2.67222642 9.76317539 4.81915017
4.58466407 7.77937237 2.09341813
4.59001406 9.71653314 3.44530302
2.71131758 13.67091738 4.70370495
4.64901318 13.63275105 3.34447185
2.68552451 11.59920180 0.72868620
2.64496349 5.80769984 4.79031092
4.61348184 11.62518192 2.09333576
4.56067741 5.79051804 3.40401707
2.67201002 7.79659494 6.11365870
2.67558707 9.71746692 10.17987441
4.58677831 7.79835360 7.51535967
4.59153925 9.77067245 8.80452219
2.68921030 13.58709880 10.32218335
4.58686721 13.65528884 8.93908812
2.67270789 11.74603779 6.10561161
2.64505108 5.78574532 10.21567985
4.59203436 11.75259854 7.50513601
4.56019318 5.80671111 8.82939706
4.57222348 16.68905279 8.05268391
2.70404553 15.01649155 5.67161153
0.84988752 14.93697614 2.29681572
2.56156750 4.50838119 5.86385618
0.64333357 4.47999533 2.34164947
2.78121570 14.91180595 0.51463233
0.96352356 15.16237097 8.16899611
2.56030179 4.48027975 0.44445175
0.64614830 4.52241013 7.74421767
6.54366784 15.02825886 5.71507707
4.70802534 14.94744878 2.29799926
6.39165837 4.51025710 5.86633585
4.47712947 4.48226532 2.34083190
6.60362876 14.94350321 0.48646889
4.55061193 15.05152883 8.05875094
6.39192459 4.48115958 0.44352635
4.47708410 4.51559612 7.74637342
0.08587339 15.02649236 1.64037655
7.15159451 4.42646588 6.51863768
1.40099691 4.39033679 1.68895543
2.01018439 15.04077912 1.15352923
0.20462761 15.75388792 7.98115876
7.14979024 4.39265869 1.09641155
1.40673113 4.43268067 7.09322173
7.18982434 15.76092683 5.61464558
3.93160932 15.04416194 1.65640356
3.32105780 4.42007329 6.51585619
5.23474890 4.39452346 1.68760240
5.83522244 15.05012854 1.13558912
3.31793793 4.39264881 1.09752823
5.23732746 4.42975094 7.09435076
3.35111930 18.38275204 7.05801115
3.44354694 17.32072064 6.98065067
6.11308921 17.09227983 7.78176022
2.79936147 17.22448817 4.25921690
4.29416322 17.20408969 9.54277574
0.95952127 16.90960499 5.91376815
3.48726638 19.90508637 6.92457717
4.46270284 19.39276520 5.55444731
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2358
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097363E+04 (-0.1159891E+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 = 22450.79596189
-Hartree energ DENC = -36635.17208520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67644320
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01007394
eigenvalues EBANDS = -528.03473576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.36301095 eV
energy without entropy = 2097.35293701 energy(sigma->0) = 2097.35965297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236125E+04 (-0.2145403E+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 = 22450.79596189
-Hartree energ DENC = -36635.17208520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67644320
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00400287
eigenvalues EBANDS = -2764.15357225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.76189660 eV
energy without entropy = -138.76589947 energy(sigma->0) = -138.76323089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3248983E+03 (-0.3191416E+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 = 22450.79596189
-Hartree energ DENC = -36635.17208520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67644320
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03130608
eigenvalues EBANDS = -3089.01655504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.66018834 eV
energy without entropy = -463.62888226 energy(sigma->0) = -463.64975298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1313611E+02 (-0.1308944E+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 = 22450.79596189
-Hartree energ DENC = -36635.17208520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67644320
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02939695
eigenvalues EBANDS = -3102.15457743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.79630160 eV
energy without entropy = -476.76690465 energy(sigma->0) = -476.78650262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4659628E+00 (-0.4657439E+00)
number of electron 325.9999952 magnetization
augmentation part 12.3272029 magnetization
Broyden mixing:
rms(total) = 0.43228E+01 rms(broyden)= 0.43198E+01
rms(prec ) = 0.45255E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -36635.17208520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67644320
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02940002
eigenvalues EBANDS = -3102.62053719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.26226444 eV
energy without entropy = -477.23286442 energy(sigma->0) = -477.25246443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2356719E+02 (-0.1482975E+02)
number of electron 325.9999940 magnetization
augmentation part 7.8908369 magnetization
Broyden mixing:
rms(total) = 0.41899E+01 rms(broyden)= 0.41878E+01
rms(prec ) = 0.45956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
0.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37025.70400322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.81687972
PAW double counting = 19946.59140494 -19278.11310819
entropy T*S EENTRO = 0.01869690
eigenvalues EBANDS = -2708.98277890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.69507264 eV
energy without entropy = -453.71376955 energy(sigma->0) = -453.70130494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6867474E-01 (-0.8290414E+01)
number of electron 325.9999984 magnetization
augmentation part 9.5975231 magnetization
Broyden mixing:
rms(total) = 0.21834E+01 rms(broyden)= 0.21803E+01
rms(prec ) = 0.23205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
1.1572 0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37059.90344022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36463841
PAW double counting = 23458.48883799 -22788.09667404
entropy T*S EENTRO = -0.02056960
eigenvalues EBANDS = -2675.13702654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.62639790 eV
energy without entropy = -453.60582830 energy(sigma->0) = -453.61954137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6584325E+01 (-0.9835433E+00)
number of electron 325.9999982 magnetization
augmentation part 9.6387727 magnetization
Broyden mixing:
rms(total) = 0.13601E+01 rms(broyden)= 0.13600E+01
rms(prec ) = 0.14954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
0.3981 0.9493 1.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37107.76200443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.17320187
PAW double counting = 28997.10254046 -28327.65437658
entropy T*S EENTRO = -0.01702412
eigenvalues EBANDS = -2624.56224610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.04207280 eV
energy without entropy = -447.02504868 energy(sigma->0) = -447.03639810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1459677E+00 (-0.2372056E+01)
number of electron 325.9999971 magnetization
augmentation part 8.8255143 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11815E+01
rms(prec ) = 0.12424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
1.9656 0.9650 0.3850 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37134.03764345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49139065
PAW double counting = 34794.40582969 -34126.07994351
entropy T*S EENTRO = 0.04839444
eigenvalues EBANDS = -2603.69390440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.18804048 eV
energy without entropy = -447.23643492 energy(sigma->0) = -447.20417196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8266399E+00 (-0.3312717E+00)
number of electron 325.9999978 magnetization
augmentation part 8.7906541 magnetization
Broyden mixing:
rms(total) = 0.10909E+01 rms(broyden)= 0.10904E+01
rms(prec ) = 0.11488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
1.8892 0.9663 0.3978 0.5191 0.5191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37134.67063506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49951942
PAW double counting = 34869.38161872 -34200.79561769
entropy T*S EENTRO = 0.02698585
eigenvalues EBANDS = -2602.48110791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.36140057 eV
energy without entropy = -446.38838641 energy(sigma->0) = -446.37039585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8427796E+00 (-0.5542033E-01)
number of electron 325.9999970 magnetization
augmentation part 8.8609744 magnetization
Broyden mixing:
rms(total) = 0.91471E+00 rms(broyden)= 0.91437E+00
rms(prec ) = 0.96761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
1.5362 1.2824 1.2824 0.8925 0.4225 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37133.84631396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.16245071
PAW double counting = 34439.62982092 -33770.68884225
entropy T*S EENTRO = 0.01220124
eigenvalues EBANDS = -2602.46577373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51862096 eV
energy without entropy = -445.53082221 energy(sigma->0) = -445.52268804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.4747732E+00 (-0.4855068E+00)
number of electron 325.9999980 magnetization
augmentation part 9.6631425 magnetization
Broyden mixing:
rms(total) = 0.11336E+01 rms(broyden)= 0.11226E+01
rms(prec ) = 0.12487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
2.2413 0.8535 0.8535 0.9869 0.9869 0.3837 0.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37140.42204960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.34040949
PAW double counting = 33407.52751814 -32737.80160428
entropy T*S EENTRO = -0.00672744
eigenvalues EBANDS = -2595.35923014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04384774 eV
energy without entropy = -445.03712030 energy(sigma->0) = -445.04160526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5514611E+00 (-0.1175577E+00)
number of electron 325.9999982 magnetization
augmentation part 8.9482612 magnetization
Broyden mixing:
rms(total) = 0.56190E+00 rms(broyden)= 0.54617E+00
rms(prec ) = 0.59541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
2.3482 0.9883 0.9883 0.7744 0.7744 0.5013 0.3965 0.3251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37141.16903738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90052689
PAW double counting = 34626.65358783 -33957.20636442
entropy T*S EENTRO = 0.00755989
eigenvalues EBANDS = -2595.35649551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49238661 eV
energy without entropy = -444.49994650 energy(sigma->0) = -444.49490658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2656348E+00 (-0.2370651E-01)
number of electron 325.9999980 magnetization
augmentation part 9.0107699 magnetization
Broyden mixing:
rms(total) = 0.31036E+00 rms(broyden)= 0.31025E+00
rms(prec ) = 0.33947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
2.3300 1.3196 1.3196 1.0084 0.5950 0.5950 0.6432 0.3792 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37145.14402409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90214759
PAW double counting = 34609.78758084 -33940.28992699
entropy T*S EENTRO = -0.02579188
eigenvalues EBANDS = -2591.13457335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22675178 eV
energy without entropy = -444.20095990 energy(sigma->0) = -444.21815449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3401108E-01 (-0.6792178E-01)
number of electron 325.9999980 magnetization
augmentation part 9.2575073 magnetization
Broyden mixing:
rms(total) = 0.25267E+00 rms(broyden)= 0.24753E+00
rms(prec ) = 0.27233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
2.4332 1.6274 1.6274 1.0234 1.0234 0.7753 0.5504 0.5504 0.3818 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37148.83800072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81337491
PAW double counting = 34581.68021597 -33912.07116106
entropy T*S EENTRO = -0.05951969
eigenvalues EBANDS = -2587.39548620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19274070 eV
energy without entropy = -444.13322101 energy(sigma->0) = -444.17290080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3148435E-01 (-0.4771955E-02)
number of electron 325.9999980 magnetization
augmentation part 9.0837907 magnetization
Broyden mixing:
rms(total) = 0.17510E+00 rms(broyden)= 0.17254E+00
rms(prec ) = 0.18896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0292
2.5679 1.6465 1.6465 1.0656 1.0656 0.7487 0.7487 0.5334 0.5334 0.3827
0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37153.08827969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09145870
PAW double counting = 34791.47373390 -34121.92372225
entropy T*S EENTRO = -0.01985959
eigenvalues EBANDS = -2583.43539221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22422505 eV
energy without entropy = -444.20436546 energy(sigma->0) = -444.21760519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2134360E-01 (-0.1720733E-02)
number of electron 325.9999980 magnetization
augmentation part 9.1531225 magnetization
Broyden mixing:
rms(total) = 0.37118E-01 rms(broyden)= 0.35083E-01
rms(prec ) = 0.38305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
2.3255 2.3255 1.3124 1.1895 1.1895 0.8974 0.6249 0.6249 0.5532 0.5532
0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37155.85977200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14898818
PAW double counting = 34811.91170489 -34142.33018620
entropy T*S EENTRO = -0.03571515
eigenvalues EBANDS = -2580.71573727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20288145 eV
energy without entropy = -444.16716630 energy(sigma->0) = -444.19097640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1208109E-01 (-0.5692117E-03)
number of electron 325.9999980 magnetization
augmentation part 9.1832844 magnetization
Broyden mixing:
rms(total) = 0.80014E-01 rms(broyden)= 0.79574E-01
rms(prec ) = 0.88860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
2.6933 2.2003 1.3191 1.1792 1.1792 0.8988 0.8988 0.7594 0.7594 0.5332
0.5332 0.3827 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37156.62309555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13611329
PAW double counting = 34782.91875401 -34113.31666683
entropy T*S EENTRO = -0.04483424
eigenvalues EBANDS = -2579.96306931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21496254 eV
energy without entropy = -444.17012830 energy(sigma->0) = -444.20001779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2303712E-02 (-0.3262060E-03)
number of electron 325.9999981 magnetization
augmentation part 9.1291330 magnetization
Broyden mixing:
rms(total) = 0.47489E-01 rms(broyden)= 0.46218E-01
rms(prec ) = 0.50608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
2.6507 2.1353 2.1353 1.2639 1.2639 1.0438 1.0438 0.6919 0.6919 0.7306
0.5271 0.5271 0.3827 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37157.22854286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20023432
PAW double counting = 34818.51191580 -34148.92774416
entropy T*S EENTRO = -0.02458800
eigenvalues EBANDS = -2579.42177001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21265883 eV
energy without entropy = -444.18807083 energy(sigma->0) = -444.20446283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1452159E-02 (-0.1501360E-03)
number of electron 325.9999981 magnetization
augmentation part 9.1417465 magnetization
Broyden mixing:
rms(total) = 0.16022E-01 rms(broyden)= 0.15994E-01
rms(prec ) = 0.17606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.9918 2.0735 1.8022 1.2360 1.2360 1.1185 1.1185 0.7137 0.7137 0.7714
0.7714 0.5277 0.5277 0.3827 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37157.89370159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20663488
PAW double counting = 34813.47613897 -34143.89627824
entropy T*S EENTRO = -0.02913568
eigenvalues EBANDS = -2578.75560542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21411099 eV
energy without entropy = -444.18497531 energy(sigma->0) = -444.20439909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1346164E-02 (-0.2699687E-04)
number of electron 325.9999981 magnetization
augmentation part 9.1514578 magnetization
Broyden mixing:
rms(total) = 0.83689E-02 rms(broyden)= 0.80387E-02
rms(prec ) = 0.93889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
3.0233 2.2634 1.4642 1.4642 1.3308 1.3308 1.0115 1.0115 0.8229 0.8229
0.6946 0.6946 0.5276 0.5276 0.3827 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37158.42802117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21320621
PAW double counting = 34814.96163159 -34145.38178648
entropy T*S EENTRO = -0.03259023
eigenvalues EBANDS = -2578.22573316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21545715 eV
energy without entropy = -444.18286692 energy(sigma->0) = -444.20459374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1418090E-02 (-0.1337173E-04)
number of electron 325.9999981 magnetization
augmentation part 9.1559488 magnetization
Broyden mixing:
rms(total) = 0.17354E-01 rms(broyden)= 0.17295E-01
rms(prec ) = 0.19373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
3.1507 2.4045 2.4045 1.3687 1.3687 1.2646 1.2646 0.9144 0.9144 0.9408
0.7021 0.7021 0.7554 0.5276 0.5276 0.3827 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37158.89566990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21514749
PAW double counting = 34816.72368420 -34147.14816280
entropy T*S EENTRO = -0.03414337
eigenvalues EBANDS = -2577.75556697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21687524 eV
energy without entropy = -444.18273187 energy(sigma->0) = -444.20549412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1160960E-02 (-0.2148454E-04)
number of electron 325.9999981 magnetization
augmentation part 9.1498740 magnetization
Broyden mixing:
rms(total) = 0.44077E-02 rms(broyden)= 0.42569E-02
rms(prec ) = 0.48175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
3.6378 2.7270 2.2514 1.4598 1.4598 1.2687 1.2687 1.1146 0.9889 0.9889
0.7018 0.7018 0.8345 0.7831 0.5276 0.5276 0.3827 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37159.63337365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22888915
PAW double counting = 34825.29252791 -34155.72700289
entropy T*S EENTRO = -0.03177127
eigenvalues EBANDS = -2577.02514154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21803620 eV
energy without entropy = -444.18626493 energy(sigma->0) = -444.20744578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7509885E-03 (-0.1109577E-04)
number of electron 325.9999981 magnetization
augmentation part 9.1479831 magnetization
Broyden mixing:
rms(total) = 0.19441E-02 rms(broyden)= 0.18398E-02
rms(prec ) = 0.20271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
4.5639 2.8427 2.3474 1.4930 1.4930 1.1509 1.1509 1.0293 1.0293 1.0750
1.0750 0.7012 0.7012 0.8210 0.7732 0.5276 0.5276 0.3827 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37160.01776912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23430840
PAW double counting = 34827.65029085 -34158.08660884
entropy T*S EENTRO = -0.03113073
eigenvalues EBANDS = -2576.64571384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21878719 eV
energy without entropy = -444.18765646 energy(sigma->0) = -444.20841028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3982568E-03 (-0.3130523E-05)
number of electron 325.9999981 magnetization
augmentation part 9.1453703 magnetization
Broyden mixing:
rms(total) = 0.60425E-02 rms(broyden)= 0.60008E-02
rms(prec ) = 0.66638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
5.0469 2.8026 2.1217 2.1217 1.2965 1.2965 1.2861 1.2861 1.0529 1.0529
1.0166 1.0166 0.7014 0.7014 0.5276 0.5276 0.3827 0.3827 0.7851 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37160.24500906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23692990
PAW double counting = 34830.62200980 -34161.05869816
entropy T*S EENTRO = -0.03021112
eigenvalues EBANDS = -2576.42204290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21918544 eV
energy without entropy = -444.18897433 energy(sigma->0) = -444.20911507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.7110624E-04 (-0.1789436E-05)
number of electron 325.9999981 magnetization
augmentation part 9.1469170 magnetization
Broyden mixing:
rms(total) = 0.26282E-02 rms(broyden)= 0.26173E-02
rms(prec ) = 0.28766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
5.3774 3.0315 2.4751 2.4751 1.4303 1.4303 1.1965 1.1965 1.1216 1.1216
1.0105 1.0105 0.7015 0.7015 0.5276 0.5276 0.3827 0.3827 0.8872 0.7937
0.7441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37160.31028693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23483034
PAW double counting = 34829.68846897 -34160.12324688
entropy T*S EENTRO = -0.03084924
eigenvalues EBANDS = -2576.35600890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21925655 eV
energy without entropy = -444.18840731 energy(sigma->0) = -444.20897347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.9611903E-04 (-0.2513434E-05)
number of electron 325.9999981 magnetization
augmentation part 9.1491545 magnetization
Broyden mixing:
rms(total) = 0.26318E-02 rms(broyden)= 0.25787E-02
rms(prec ) = 0.28385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
6.4923 3.1940 2.2643 2.2643 1.3381 1.3381 1.1840 1.1840 1.3456 1.3456
1.0455 1.0455 0.3827 0.3827 0.5276 0.5276 0.7017 0.7017 0.9397 0.9397
0.7797 0.7013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37160.32702816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23083318
PAW double counting = 34826.51330475 -34156.94565476
entropy T*S EENTRO = -0.03161586
eigenvalues EBANDS = -2576.33702791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21935267 eV
energy without entropy = -444.18773681 energy(sigma->0) = -444.20881405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3143751E-04 (-0.5578038E-06)
number of electron 325.9999981 magnetization
augmentation part 9.1479549 magnetization
Broyden mixing:
rms(total) = 0.62252E-03 rms(broyden)= 0.58632E-03
rms(prec ) = 0.65477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
6.9013 2.9948 2.4292 2.4292 1.6820 1.3886 1.3886 1.2723 1.2723 1.0664
1.0664 0.5276 0.5276 0.3827 0.3827 0.7017 0.7017 1.0096 1.0096 0.9223
0.9223 0.7789 0.7789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37160.35476265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23144364
PAW double counting = 34826.57296580 -34157.00523134
entropy T*S EENTRO = -0.03110797
eigenvalues EBANDS = -2576.31052767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21938411 eV
energy without entropy = -444.18827614 energy(sigma->0) = -444.20901478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2157245E-04 (-0.4614305E-06)
number of electron 325.9999981 magnetization
augmentation part 9.1484055 magnetization
Broyden mixing:
rms(total) = 0.60010E-03 rms(broyden)= 0.59567E-03
rms(prec ) = 0.65978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
7.0562 3.3185 2.6241 2.1535 2.1535 1.4216 1.4216 1.1994 1.1994 1.0447
1.0447 1.0916 1.0916 0.3827 0.3827 0.5276 0.5276 0.7016 0.7016 0.9379
0.9379 0.7962 0.7590 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37160.37991151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23143653
PAW double counting = 34826.17392230 -34156.60608461
entropy T*S EENTRO = -0.03129173
eigenvalues EBANDS = -2576.28531275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21940568 eV
energy without entropy = -444.18811395 energy(sigma->0) = -444.20897510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1627948E-04 (-0.1329301E-06)
number of electron 325.9999981 magnetization
augmentation part 9.1485752 magnetization
Broyden mixing:
rms(total) = 0.91944E-03 rms(broyden)= 0.91815E-03
rms(prec ) = 0.10184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
7.3345 3.3021 2.5882 2.3321 2.3321 1.4401 1.4401 1.1389 1.1389 1.2131
1.2131 1.0553 1.0553 0.3827 0.3827 0.5276 0.5276 0.7016 0.7016 0.7784
0.7784 0.8572 0.8572 0.8432 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37160.39088554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23109343
PAW double counting = 34825.65721967 -34156.08936784
entropy T*S EENTRO = -0.03134813
eigenvalues EBANDS = -2576.27396965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21942196 eV
energy without entropy = -444.18807383 energy(sigma->0) = -444.20897258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5511996E-05 (-0.6667542E-07)
number of electron 325.9999981 magnetization
augmentation part 9.1485752 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.79596189
-Hartree energ DENC = -37160.39660766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23134644
PAW double counting = 34825.80189368 -34156.23418976
entropy T*S EENTRO = -0.03116989
eigenvalues EBANDS = -2576.26853637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21942747 eV
energy without entropy = -444.18825758 energy(sigma->0) = -444.20903751
--------------------------------------------------------------------------------------------------------
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 -89.7170 2 -89.7421 3 -89.7130 4 -89.7190 5 -89.8362
6 -89.8588 7 -89.5788 8 -90.0573 9 -89.5794 10 -90.0508
11 -90.3818 12 -89.6834 13 -89.7245 14 -89.6950 15 -89.7635
16 -89.8275 17 -89.8066 18 -89.6911 19 -90.0524 20 -89.6960
21 -90.0593 22 -89.7083 23 -89.7575 24 -89.7135 25 -89.7170
26 -89.9693 27 -89.8484 28 -89.5480 29 -90.0613 30 -89.5756
31 -90.0502 32 -89.6934 33 -89.7202 34 -89.6916 35 -89.7616
36 -89.7719 37 -89.9275 38 -89.7119 39 -90.0450 40 -89.7248
41 -90.0572 42 -90.3080 43 -76.4999 44 -76.6668 45 -76.8451
46 -76.8495 47 -76.5937 48 -76.3850 49 -76.8452 50 -76.8468
51 -76.3555 52 -76.6181 53 -76.8396 54 -76.8467 55 -76.6542
56 -76.4295 57 -76.8518 58 -76.8409 59 -39.8526 60 -40.1556
61 -40.1867 62 -39.8137 63 -40.2283 64 -40.1862 65 -40.1566
66 -40.1423 67 -39.7781 68 -40.1621 69 -40.1827 70 -39.8147
71 -40.1830 72 -40.1518 73 -37.8802 74 -68.0527 75 -80.6182
76 -80.4006 77 -80.3966 78 -80.8466 79 -79.3082 80 -78.8776
E-fermi : -0.7404 XC(G=0): -5.5526 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1281 2.00000
2 -24.9392 2.00000
3 -24.4444 2.00000
4 -24.3871 2.00000
5 -22.9345 2.00000
6 -21.5843 2.00000
7 -21.5410 2.00000
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17 -20.6157 2.00000
18 -20.6139 2.00000
19 -20.5592 2.00000
20 -20.5546 2.00000
21 -20.4512 2.00000
22 -20.2906 2.00000
23 -16.0862 2.00000
24 -12.2252 2.00000
25 -11.5473 2.00000
26 -11.2267 2.00000
27 -11.1514 2.00000
28 -10.8059 2.00000
29 -10.7942 2.00000
30 -10.5986 2.00000
31 -10.4814 2.00000
32 -10.3057 2.00000
33 -10.2716 2.00000
34 -10.1784 2.00000
35 -10.1614 2.00000
36 -10.0785 2.00000
37 -10.0514 2.00000
38 -9.9398 2.00000
39 -9.9197 2.00000
40 -9.8991 2.00000
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48 -9.0316 2.00000
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50 -8.7499 2.00000
51 -8.7107 2.00000
52 -8.5754 2.00000
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55 -8.2062 2.00000
56 -8.0086 2.00000
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60 -7.6591 2.00000
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62 -7.5063 2.00000
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65 -7.0102 2.00000
66 -6.9485 2.00000
67 -6.9289 2.00000
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70 -6.7979 2.00000
71 -6.7636 2.00000
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76 -6.5147 2.00000
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78 -6.2491 2.00000
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80 -6.1051 2.00000
81 -5.8805 2.00000
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85 -5.5934 2.00000
86 -5.5725 2.00000
87 -5.5092 2.00000
88 -5.5018 2.00000
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91 -5.3708 2.00000
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93 -5.2222 2.00000
94 -5.0675 2.00000
95 -5.0142 2.00000
96 -4.9338 2.00000
97 -4.8766 2.00000
98 -4.8692 2.00000
99 -4.8605 2.00000
100 -4.8132 2.00000
101 -4.7358 2.00000
102 -4.6548 2.00000
103 -4.6434 2.00000
104 -4.5797 2.00000
105 -4.5730 2.00000
106 -4.5546 2.00000
107 -4.5072 2.00000
108 -4.4995 2.00000
109 -4.4396 2.00000
110 -4.4041 2.00000
111 -4.3942 2.00000
112 -4.3569 2.00000
113 -4.3018 2.00000
114 -4.2842 2.00000
115 -4.2737 2.00000
116 -4.2394 2.00000
117 -4.0901 2.00000
118 -4.0654 2.00000
119 -3.9854 2.00000
120 -3.9791 2.00000
121 -3.9352 2.00000
122 -3.9282 2.00000
123 -3.8589 2.00000
124 -3.6284 2.00000
125 -3.6016 2.00000
126 -3.5863 2.00000
127 -3.5676 2.00000
128 -3.4793 2.00000
129 -3.4274 2.00000
130 -3.4065 2.00000
131 -3.3694 2.00000
132 -3.3503 2.00000
133 -3.3202 2.00000
134 -3.3144 2.00000
135 -3.2039 2.00000
136 -3.0572 2.00000
137 -3.0172 2.00000
138 -2.5219 2.00000
139 -2.4952 2.00000
140 -2.4231 2.00000
141 -2.3282 2.00000
142 -2.2817 2.00000
143 -2.1945 2.00000
144 -2.1940 2.00000
145 -2.1812 2.00000
146 -2.1587 2.00000
147 -2.1121 2.00000
148 -2.1092 2.00000
149 -2.0857 2.00000
150 -2.0308 2.00000
151 -1.9878 2.00000
152 -1.9338 2.00000
153 -1.9078 2.00000
154 -1.8325 2.00000
155 -1.8142 2.00000
156 -1.6965 2.00000
157 -1.6490 2.00000
158 -1.6050 2.00000
159 -1.5155 2.00000
160 -1.3167 2.00036
161 -1.0657 2.04369
162 -0.8416 1.74660
163 -0.6882 0.57428
164 -0.5260 -0.06217
165 0.4413 -0.00000
166 0.7636 -0.00000
167 0.7682 -0.00000
168 0.8369 -0.00000
169 0.8396 -0.00000
170 0.8449 -0.00000
171 1.0153 -0.00000
172 1.0417 -0.00000
173 1.0795 -0.00000
174 1.1295 -0.00000
175 1.1889 -0.00000
176 1.3421 -0.00000
177 1.3564 -0.00000
178 1.5012 -0.00000
179 1.6881 -0.00000
180 1.7118 -0.00000
181 1.8320 -0.00000
182 1.8334 -0.00000
183 2.1965 -0.00000
184 2.2120 -0.00000
185 2.2779 -0.00000
186 2.3557 -0.00000
187 2.3656 -0.00000
188 2.4082 -0.00000
189 2.5304 -0.00000
190 2.5742 -0.00000
191 2.5966 -0.00000
192 2.6191 -0.00000
193 2.6452 -0.00000
194 2.6792 -0.00000
195 2.6828 -0.00000
196 2.9420 -0.00000
197 2.9490 -0.00000
198 3.0199 -0.00000
199 3.1136 -0.00000
200 3.2814 -0.00000
201 3.3082 -0.00000
202 3.3144 -0.00000
203 3.3290 -0.00000
204 3.3397 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1269 2.00000
2 -24.9392 2.00000
3 -24.4438 2.00000
4 -24.3865 2.00000
5 -22.9342 2.00000
6 -21.4276 2.00000
7 -21.4256 2.00000
8 -21.3946 2.00000
9 -21.3923 2.00000
10 -21.2913 2.00000
11 -21.2544 2.00000
12 -20.7359 2.00000
13 -20.7341 2.00000
14 -20.6989 2.00000
15 -20.6957 2.00000
16 -20.6937 2.00000
17 -20.6800 2.00000
18 -20.6294 2.00000
19 -20.5562 2.00000
20 -20.4703 2.00000
21 -20.4653 2.00000
22 -20.4161 2.00000
23 -16.0856 2.00000
24 -11.6989 2.00000
25 -11.6896 2.00000
26 -11.0793 2.00000
27 -11.0546 2.00000
28 -10.8440 2.00000
29 -10.8033 2.00000
30 -10.6943 2.00000
31 -10.6808 2.00000
32 -10.6018 2.00000
33 -10.4919 2.00000
34 -10.4234 2.00000
35 -10.3731 2.00000
36 -10.2132 2.00000
37 -10.1665 2.00000
38 -10.1516 2.00000
39 -10.1039 2.00000
40 -9.6188 2.00000
41 -9.5901 2.00000
42 -9.5428 2.00000
43 -9.4650 2.00000
44 -9.4256 2.00000
45 -9.3325 2.00000
46 -9.2666 2.00000
47 -9.2630 2.00000
48 -9.2019 2.00000
49 -9.1632 2.00000
50 -8.5755 2.00000
51 -8.5433 2.00000
52 -8.5159 2.00000
53 -8.3206 2.00000
54 -8.3181 2.00000
55 -8.2342 2.00000
56 -8.1435 2.00000
57 -7.9295 2.00000
58 -7.8361 2.00000
59 -7.6428 2.00000
60 -7.4139 2.00000
61 -7.4042 2.00000
62 -7.3498 2.00000
63 -7.3293 2.00000
64 -7.2207 2.00000
65 -7.2064 2.00000
66 -6.9759 2.00000
67 -6.8828 2.00000
68 -6.7948 2.00000
69 -6.7390 2.00000
70 -6.6720 2.00000
71 -6.5673 2.00000
72 -6.4986 2.00000
73 -6.4896 2.00000
74 -6.3766 2.00000
75 -6.2313 2.00000
76 -5.9614 2.00000
77 -5.8977 2.00000
78 -5.8533 2.00000
79 -5.8143 2.00000
80 -5.7611 2.00000
81 -5.7332 2.00000
82 -5.6923 2.00000
83 -5.6258 2.00000
84 -5.5350 2.00000
85 -5.5250 2.00000
86 -5.4554 2.00000
87 -5.4002 2.00000
88 -5.3690 2.00000
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91 -5.2610 2.00000
92 -5.2447 2.00000
93 -5.2087 2.00000
94 -5.1456 2.00000
95 -5.1083 2.00000
96 -5.0600 2.00000
97 -5.0148 2.00000
98 -4.8728 2.00000
99 -4.8639 2.00000
100 -4.8410 2.00000
101 -4.8202 2.00000
102 -4.7769 2.00000
103 -4.7661 2.00000
104 -4.7517 2.00000
105 -4.7015 2.00000
106 -4.6694 2.00000
107 -4.5583 2.00000
108 -4.5426 2.00000
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110 -4.4292 2.00000
111 -4.4207 2.00000
112 -4.3853 2.00000
113 -4.3491 2.00000
114 -4.3138 2.00000
115 -4.2143 2.00000
116 -4.1974 2.00000
117 -4.1692 2.00000
118 -4.1437 2.00000
119 -4.0797 2.00000
120 -4.0508 2.00000
121 -3.9426 2.00000
122 -3.9218 2.00000
123 -3.8393 2.00000
124 -3.8124 2.00000
125 -3.7666 2.00000
126 -3.7145 2.00000
127 -3.6955 2.00000
128 -3.6765 2.00000
129 -3.5530 2.00000
130 -3.5101 2.00000
131 -3.4305 2.00000
132 -3.3391 2.00000
133 -3.2899 2.00000
134 -3.2406 2.00000
135 -3.2075 2.00000
136 -3.1776 2.00000
137 -3.1211 2.00000
138 -3.1128 2.00000
139 -2.9651 2.00000
140 -2.9472 2.00000
141 -2.9381 2.00000
142 -2.8912 2.00000
143 -2.7676 2.00000
144 -2.7366 2.00000
145 -2.5588 2.00000
146 -2.4855 2.00000
147 -2.2760 2.00000
148 -2.2005 2.00000
149 -2.1958 2.00000
150 -2.0840 2.00000
151 -2.0819 2.00000
152 -2.0360 2.00000
153 -2.0235 2.00000
154 -1.9076 2.00000
155 -1.9052 2.00000
156 -1.9030 2.00000
157 -1.7958 2.00000
158 -1.7921 2.00000
159 -1.7458 2.00000
160 -1.7095 2.00000
161 -1.6499 2.00000
162 -1.5727 2.00000
163 -1.5380 2.00000
164 -0.6873 0.56765
165 0.5071 -0.00000
166 0.5181 -0.00000
167 0.9794 -0.00000
168 0.9822 -0.00000
169 1.6822 -0.00000
170 1.7041 -0.00000
171 1.7450 -0.00000
172 1.7477 -0.00000
173 1.7657 -0.00000
174 1.7863 -0.00000
175 1.9199 -0.00000
176 1.9312 -0.00000
177 2.1225 -0.00000
178 2.1335 -0.00000
179 2.3255 -0.00000
180 2.3340 -0.00000
181 2.3880 -0.00000
182 2.4004 -0.00000
183 2.4983 -0.00000
184 2.5079 -0.00000
185 2.5149 -0.00000
186 2.5276 -0.00000
187 2.5449 -0.00000
188 2.5576 -0.00000
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191 2.7724 -0.00000
192 2.7837 -0.00000
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195 3.4664 -0.00000
196 3.4748 -0.00000
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199 3.6297 -0.00000
200 3.6329 -0.00000
201 3.6523 -0.00000
202 3.6572 -0.00000
203 3.7514 -0.00000
204 3.7667 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1275 2.00000
2 -24.9387 2.00000
3 -24.4442 2.00000
4 -24.3867 2.00000
5 -22.9342 2.00000
6 -21.5675 2.00000
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9 -21.0538 2.00000
10 -21.0535 2.00000
11 -21.0517 2.00000
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14 -20.8488 2.00000
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16 -20.6804 2.00000
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19 -20.5749 2.00000
20 -20.5598 2.00000
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26 -11.3344 2.00000
27 -11.2972 2.00000
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34 -10.1289 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28401.56819-33876.00058 27925.16280 134.14255 -135.53768 -100.69194
Hartree 32840.45195-27593.42009 31913.48509 117.04814 -135.83043 -69.34214
E(xc) -1327.74433 -1329.18122 -1327.20170 0.14641 -0.04096 -0.14859
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Kinetic 4562.25799 4551.68848 4503.77202 17.91243 -10.31835 11.31360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3572297 -18.1994845 -20.4260799 0.0547407 -1.4360779 -1.0626841
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external PRESSURE = -10.9141509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.629E+01 -.982E-04 -.526E-03 0.335E-03
0.261E+02 0.622E+03 -.498E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.210E+02 -.652E+01 -.987E-04 -.103E-02 -.607E-03
-.455E+02 -.452E+03 0.616E+01 0.679E+02 0.473E+03 -.125E+02 -.224E+02 -.210E+02 0.633E+01 -.160E-03 0.521E-03 -.145E-03
-.487E+01 -.202E+03 -.103E+02 0.356E+01 0.197E+03 -.698E+01 0.129E+01 0.505E+01 0.173E+02 0.954E-04 0.135E-02 -.473E-03
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 -.968E-04 -.142E-02 -.112E-03
0.260E+02 0.619E+03 -.506E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.608E+01 -.975E-04 -.971E-03 0.389E-03
0.396E+02 -.847E+02 0.310E+02 -.447E+02 0.855E+02 -.355E+02 0.507E+01 -.845E+00 0.448E+01 -.714E-04 0.107E-03 -.640E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.818E+00 -.468E+01 -.572E-04 -.828E-04 0.287E-04
-.417E+02 0.110E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.865E+00 0.471E+01 -.578E-04 -.169E-03 -.424E-04
0.423E+02 -.863E+02 -.288E+02 -.474E+02 0.875E+02 0.332E+02 0.516E+01 -.113E+01 -.441E+01 -.115E-03 0.140E-03 0.936E-04
0.507E+02 -.115E+03 -.719E+01 -.567E+02 0.120E+03 0.557E+01 0.610E+01 -.509E+01 0.165E+01 -.575E-04 0.324E-03 -.105E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.856E+00 -.471E+01 -.467E-04 -.191E-03 -.916E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.858E+00 0.466E+01 -.600E-04 -.104E-03 0.118E-03
-.303E+02 -.120E+03 0.273E+02 0.354E+02 0.126E+03 -.280E+02 -.515E+01 -.613E+01 0.617E+00 0.649E-04 0.410E-03 0.945E-04
0.378E+02 -.823E+02 0.289E+02 -.429E+02 0.832E+02 -.332E+02 0.514E+01 -.900E+00 0.437E+01 -.786E-04 0.167E-03 -.575E-04
-.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.356E+02 -.528E+01 0.851E+00 -.468E+01 -.693E-04 -.866E-04 0.168E-04
-.416E+02 0.109E+03 0.313E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.851E+00 0.471E+01 -.568E-04 -.172E-03 -.446E-04
0.353E+02 -.849E+02 -.331E+02 -.404E+02 0.859E+02 0.375E+02 0.509E+01 -.962E+00 -.442E+01 -.578E-04 0.131E-03 0.114E-04
-.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.850E+00 -.471E+01 -.665E-04 -.194E-03 -.110E-03
-.412E+02 0.109E+03 0.306E+02 0.464E+02 -.109E+03 -.353E+02 -.527E+01 0.831E+00 0.467E+01 -.627E-04 -.107E-03 0.118E-03
0.219E+02 -.134E+03 -.253E+02 -.223E+02 0.140E+03 0.256E+02 0.516E+00 -.580E+01 -.425E+00 0.226E-03 0.115E-02 -.272E-03
0.305E+02 -.478E+03 -.416E+02 -.320E+02 0.477E+03 0.430E+02 0.135E+01 0.477E+00 -.130E+01 0.382E-03 0.381E-02 -.605E-03
-.209E+03 -.756E+03 -.558E+02 0.250E+03 0.770E+03 0.475E+02 -.412E+02 -.141E+02 0.825E+01 -.329E-03 0.318E-02 -.948E-03
-.246E+02 -.753E+03 0.339E+03 0.324E+02 0.772E+03 -.383E+03 -.763E+01 -.192E+02 0.435E+02 0.796E-03 0.325E-02 0.141E-02
0.424E+02 -.787E+03 -.328E+03 -.510E+02 0.803E+03 0.372E+03 0.872E+01 -.160E+02 -.437E+02 0.837E-04 0.268E-02 -.153E-02
0.197E+03 -.742E+03 0.492E+02 -.237E+03 0.753E+03 -.433E+02 0.394E+02 -.113E+02 -.589E+01 0.427E-04 0.285E-02 0.593E-03
0.114E+03 -.836E+03 -.165E+03 -.118E+03 0.849E+03 0.171E+03 0.398E+01 -.127E+02 -.588E+01 0.302E-02 0.703E-04 -.338E-02
-.181E+03 -.726E+03 0.259E+03 0.187E+03 0.726E+03 -.267E+03 -.638E+01 0.116E+01 0.880E+01 -.281E-02 0.335E-02 0.471E-02
-----------------------------------------------------------------------------------------------
-.688E+02 0.817E+01 0.114E+02 0.568E-13 0.114E-11 -.114E-12 0.688E+02 -.815E+01 -.115E+02 -.409E-03 0.164E-01 -.599E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50206 7.78037 0.68336 -0.005932 0.020224 0.002285
6.50551 9.75788 4.82162 -0.021936 -0.017482 -0.000580
0.75454 7.77757 2.09334 -0.004034 0.006050 0.002633
0.75621 9.70940 3.44766 -0.019065 -0.018802 -0.005084
6.56081 13.70010 4.73429 -0.035913 -0.037220 -0.027546
0.79118 13.61278 3.33135 0.027936 -0.006161 0.049825
6.51999 11.62508 0.69878 -0.019081 -0.029688 0.000658
6.47711 5.80843 4.79152 -0.001124 0.005198 0.002082
0.76219 11.61204 2.09257 0.021293 -0.015161 0.016761
0.72894 5.78935 3.40341 0.001364 0.010579 -0.003225
2.55034 16.64512 5.72644 -0.131217 0.004038 0.068941
6.50553 7.79333 6.11927 0.002584 0.007921 -0.005815
6.50972 9.72410 10.17659 -0.004738 -0.040807 0.010710
0.75957 7.81028 7.51962 -0.009655 -0.019050 -0.008499
0.76175 9.79251 8.80185 0.008452 -0.042663 0.014114
6.52197 13.62232 10.28502 0.035395 -0.023421 0.001406
0.78460 13.71848 8.93781 -0.001458 -0.175029 0.068595
6.51434 11.75027 6.10173 -0.010357 0.001891 -0.012413
6.47657 5.78699 10.21469 0.001842 0.024229 0.008838
0.75976 11.78524 7.51406 -0.010487 0.033515 0.046733
0.73032 5.81149 8.83005 0.001335 0.006625 -0.000647
2.66894 7.77639 0.68307 0.007377 0.007264 0.003757
2.67223 9.76318 4.81915 0.021669 -0.036399 -0.035562
4.58466 7.77937 2.09342 0.005299 0.031911 0.007080
4.59001 9.71653 3.44530 0.023930 -0.023992 -0.008751
2.71132 13.67092 4.70370 0.035185 0.180674 0.141774
4.64901 13.63275 3.34447 -0.050220 0.024750 0.042516
2.68552 11.59920 0.72869 0.018064 0.012718 -0.026938
2.64496 5.80770 4.79031 0.003309 0.001990 -0.001417
4.61348 11.62518 2.09334 -0.019410 0.006245 0.066783
4.56068 5.79052 3.40402 0.008100 0.020754 -0.011252
2.67201 7.79659 6.11366 -0.002987 -0.017787 0.013612
2.67559 9.71747 10.17987 0.003976 -0.014282 0.012791
4.58678 7.79835 7.51536 0.009736 -0.002302 -0.004337
4.59154 9.77067 8.80452 0.003346 -0.012177 0.008112
2.68921 13.58710 10.32218 -0.058754 0.010432 -0.035461
4.58687 13.65529 8.93909 -0.007709 0.220703 -0.134311
2.67271 11.74604 6.10561 0.012008 0.043009 -0.012940
2.64505 5.78575 10.21568 -0.000409 0.009192 0.008922
4.59203 11.75260 7.50514 0.029185 0.003066 0.011685
4.56019 5.80671 8.82940 0.003467 -0.003119 0.005648
4.57222 16.68905 8.05268 0.049529 -0.142467 0.129433
2.70405 15.01649 5.67161 0.144682 -0.189631 -0.220662
0.84989 14.93698 2.29682 -0.009188 0.003276 -0.007958
2.56157 4.50838 5.86386 -0.006682 -0.001567 0.008950
0.64333 4.48000 2.34165 0.000612 -0.000427 -0.001411
2.78122 14.91181 0.51463 0.011837 0.002821 0.030728
0.96352 15.16237 8.16900 -0.183158 0.242700 -0.091967
2.56030 4.48028 0.44445 -0.004170 -0.010201 0.002330
0.64615 4.52241 7.74422 -0.005265 0.000345 -0.005519
6.54367 15.02826 5.71508 -0.032245 0.030253 -0.001721
4.70803 14.94745 2.29800 0.004850 -0.024441 0.014805
6.39166 4.51026 5.86634 -0.001360 -0.006401 0.004364
4.47713 4.48227 2.34083 -0.001448 0.000736 0.002167
6.60363 14.94350 0.48647 -0.004486 -0.000265 -0.007674
4.55061 15.05153 8.05875 -0.010227 -0.119338 0.052264
6.39192 4.48116 0.44353 0.001628 0.004353 -0.002533
4.47708 4.51560 7.74637 -0.004287 -0.008314 -0.004961
0.08587 15.02649 1.64038 -0.007888 0.023126 -0.000188
7.15159 4.42647 6.51864 0.006707 -0.001297 0.004009
1.40100 4.39034 1.68896 0.005371 0.002061 0.001540
2.01018 15.04078 1.15353 0.008872 -0.017274 -0.009985
0.20463 15.75389 7.98116 0.079857 -0.083388 0.024953
7.14979 4.39266 1.09641 0.001368 0.001430 -0.001421
1.40673 4.43268 7.09322 0.006302 0.005069 0.001324
7.18982 15.76093 5.61465 -0.011788 -0.008440 -0.002678
3.93161 15.04416 1.65640 0.006991 0.006158 0.010323
3.32106 4.42007 6.51586 0.006243 0.007532 0.001364
5.23475 4.39452 1.68760 0.001186 -0.000529 0.002204
5.83522 15.05013 1.13559 0.002289 0.016876 0.011078
3.31794 4.39265 1.09753 0.004492 0.000784 -0.000959
5.23733 4.42975 7.09435 0.005961 0.000091 0.000074
3.35112 18.38275 7.05801 0.133451 -0.236304 -0.170419
3.44355 17.32072 6.98065 -0.164361 -0.240098 0.015615
6.11309 17.09228 7.78176 -0.145842 -0.028550 0.014003
2.79936 17.22449 4.25922 0.164044 -0.066495 0.086837
4.29416 17.20409 9.54278 0.055558 0.023942 -0.047276
0.95952 16.90960 5.91377 -0.072429 0.083387 -0.003650
3.48727 19.90509 6.92458 0.259784 0.135119 -0.381227
4.46270 19.39277 5.55445 -0.167158 0.437932 0.262365
-----------------------------------------------------------------------------------
total drift: 0.019003 0.031209 -0.026237
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2194274709 eV
energy without entropy= -444.1882575816 energy(sigma->0) = -444.20903751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.703
2 0.723 0.926 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.166 1.796
6 0.710 0.927 0.152 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.727
10 0.706 0.917 0.148 1.771
11 0.628 0.949 0.477 2.054
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.922 0.060 1.706
16 0.710 0.928 0.152 1.790
17 0.706 0.926 0.168 1.799
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.771
20 0.727 0.916 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.929 0.062 1.714
26 0.704 0.912 0.163 1.779
27 0.711 0.920 0.151 1.782
28 0.726 0.943 0.060 1.729
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.931 0.153 1.794
37 0.703 0.918 0.167 1.788
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.700
41 0.706 0.915 0.149 1.770
42 0.628 0.951 0.480 2.059
43 1.237 2.968 0.005 4.210
44 1.247 2.935 0.009 4.191
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 4.193
48 1.246 2.942 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.973 0.005 4.213
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 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.004 0.000 0.141
74 0.961 2.259 0.008 3.228
75 1.472 3.751 0.005 5.228
76 1.475 3.748 0.006 5.229
77 1.474 3.750 0.006 5.230
78 1.471 3.758 0.005 5.234
79 1.500 3.570 0.002 5.072
80 1.503 3.547 0.002 5.051
--------------------------------------------------
tot 61.82 110.36 5.00 177.18
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 788.814
User time (sec): 786.986
System time (sec): 1.828
Elapsed time (sec): 789.257
Maximum memory used (kb): 1588768.
Average memory used (kb): N/A
Minor page faults: 172625
Major page faults: 0
Voluntary context switches: 9471