./iterations/neb0_image04_iter10_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 10:10:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 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 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.857 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 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 0.340 0.657 0.525- 78 1.59 76 1.62 43 1.65 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.33 7 2.35 37 2.38
17 0.099 0.539 0.826- 48 1.71 16 2.33 36 2.36 20 2.36
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 17 2.36 18 2.37 15 2.38 38 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 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 0.383 0.318- 30 2.34 23 2.36 2 2.36 24 2.36
26 0.353 0.539 0.433- 43 1.67 6 2.35 27 2.35 38 2.37
27 0.606 0.539 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.598 0.540 0.823- 56 1.65 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.742- 77 1.59 75 1.60 56 1.64 74 1.70
43 0.348 0.592 0.523- 11 1.65 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.599 0.757- 63 0.98 17 1.71
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 0.594 0.527- 66 0.98 5 1.66
52 0.615 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.045 0.627 0.723- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.449 0.738 0.644-
74 0.464 0.686 0.635- 42 1.70 11 1.70
75 0.802 0.675 0.721- 42 1.60
76 0.351 0.681 0.386- 11 1.62
77 0.553 0.681 0.876- 42 1.59
78 0.140 0.667 0.557- 11 1.59
79 0.428 0.789 0.666-
80 0.568 0.745 0.521-
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)
0.848459110 0.307189980 0.062951850
0.848908450 0.385171330 0.444556920
0.098336830 0.307078510 0.192914440
0.098651620 0.383189950 0.317845420
0.856504760 0.541283040 0.435926200
0.103143520 0.537313710 0.307082310
0.848153680 0.458444390 0.065742720
0.844827360 0.229323500 0.442122160
0.099137360 0.458332100 0.192635870
0.094757320 0.228618450 0.313982320
0.340431560 0.657118500 0.524673060
0.848675230 0.307727090 0.564519420
0.849199430 0.383743930 0.938996060
0.098542110 0.308290050 0.693872470
0.099620140 0.386524530 0.812424850
0.850824510 0.536916720 0.949754860
0.098943580 0.538620810 0.825543360
0.850430710 0.464069060 0.561775470
0.844861450 0.228559510 0.942711000
0.099658720 0.464910790 0.691979150
0.094904810 0.229507760 0.814935530
0.348354700 0.307179700 0.063041970
0.349222910 0.384726380 0.443992000
0.598450200 0.307234420 0.192791430
0.599341060 0.383391230 0.317716380
0.352968910 0.538784930 0.433147520
0.605872160 0.539125630 0.309884160
0.350960540 0.458291620 0.066915060
0.344800060 0.229092090 0.442032210
0.600520750 0.459448090 0.195734820
0.594849390 0.228734840 0.313913000
0.348281080 0.307453670 0.564467090
0.349686490 0.383775970 0.939352930
0.598447300 0.307934460 0.693403530
0.599394790 0.385860070 0.812263460
0.350029350 0.536679570 0.951317870
0.598467140 0.539906430 0.822516820
0.350074090 0.463137020 0.562482390
0.344833960 0.228555760 0.942815540
0.600326870 0.464166730 0.691803760
0.594794340 0.229320580 0.814904910
0.601831700 0.659974740 0.741879620
0.348363310 0.592184230 0.523015800
0.112266580 0.589560840 0.211153060
0.333878720 0.177842860 0.541075110
0.083688920 0.176985180 0.216019690
0.361830180 0.589004320 0.046315480
0.118927950 0.599053480 0.757215060
0.333791440 0.177036400 0.041081780
0.084000780 0.178752310 0.714545860
0.853946220 0.594234680 0.526738530
0.615359360 0.589778640 0.209480590
0.833782650 0.178159530 0.541408180
0.583993700 0.177120380 0.215887830
0.862073010 0.589543540 0.044073390
0.592776740 0.595347200 0.742504910
0.833944940 0.177053480 0.041011380
0.583821280 0.178483770 0.714745670
0.012269670 0.593620560 0.151045970
0.932998020 0.174834250 0.601605390
0.182660680 0.173420080 0.155864570
0.261994810 0.593571350 0.106493800
0.044917390 0.626799440 0.723178950
0.932828620 0.173543500 0.101281500
0.183372590 0.175158600 0.654579830
0.945638100 0.621311870 0.525304990
0.513495890 0.593973140 0.150716700
0.432944420 0.174488670 0.601347130
0.682902810 0.173566380 0.155656920
0.762614660 0.593571540 0.105006970
0.432801300 0.173510480 0.101219950
0.683129830 0.175052200 0.654653680
0.449414190 0.738176180 0.643923050
0.464280120 0.686387650 0.635486680
0.801809630 0.675414060 0.721199290
0.351043810 0.680900040 0.385967250
0.553068380 0.680675530 0.876031810
0.140477500 0.667491160 0.557253890
0.428065580 0.789233630 0.665839190
0.568388830 0.744885520 0.520999600
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)
0.84845911 0.30718998 0.06295185
0.84890845 0.38517133 0.44455692
0.09833683 0.30707851 0.19291444
0.09865162 0.38318995 0.31784542
0.85650476 0.54128304 0.43592620
0.10314352 0.53731371 0.30708231
0.84815368 0.45844439 0.06574272
0.84482736 0.22932350 0.44212216
0.09913736 0.45833210 0.19263587
0.09475732 0.22861845 0.31398232
0.34043156 0.65711850 0.52467306
0.84867523 0.30772709 0.56451942
0.84919943 0.38374393 0.93899606
0.09854211 0.30829005 0.69387247
0.09962014 0.38652453 0.81242485
0.85082451 0.53691672 0.94975486
0.09894358 0.53862081 0.82554336
0.85043071 0.46406906 0.56177547
0.84486145 0.22855951 0.94271100
0.09965872 0.46491079 0.69197915
0.09490481 0.22950776 0.81493553
0.34835470 0.30717970 0.06304197
0.34922291 0.38472638 0.44399200
0.59845020 0.30723442 0.19279143
0.59934106 0.38339123 0.31771638
0.35296891 0.53878493 0.43314752
0.60587216 0.53912563 0.30988416
0.35096054 0.45829162 0.06691506
0.34480006 0.22909209 0.44203221
0.60052075 0.45944809 0.19573482
0.59484939 0.22873484 0.31391300
0.34828108 0.30745367 0.56446709
0.34968649 0.38377597 0.93935293
0.59844730 0.30793446 0.69340353
0.59939479 0.38586007 0.81226346
0.35002935 0.53667957 0.95131787
0.59846714 0.53990643 0.82251682
0.35007409 0.46313702 0.56248239
0.34483396 0.22855576 0.94281554
0.60032687 0.46416673 0.69180376
0.59479434 0.22932058 0.81490491
0.60183170 0.65997474 0.74187962
0.34836331 0.59218423 0.52301580
0.11226658 0.58956084 0.21115306
0.33387872 0.17784286 0.54107511
0.08368892 0.17698518 0.21601969
0.36183018 0.58900432 0.04631548
0.11892795 0.59905348 0.75721506
0.33379144 0.17703640 0.04108178
0.08400078 0.17875231 0.71454586
0.85394622 0.59423468 0.52673853
0.61535936 0.58977864 0.20948059
0.83378265 0.17815953 0.54140818
0.58399370 0.17712038 0.21588783
0.86207301 0.58954354 0.04407339
0.59277674 0.59534720 0.74250491
0.83394494 0.17705348 0.04101138
0.58382128 0.17848377 0.71474567
0.01226967 0.59362056 0.15104597
0.93299802 0.17483425 0.60160539
0.18266068 0.17342008 0.15586457
0.26199481 0.59357135 0.10649380
0.04491739 0.62679944 0.72317895
0.93282862 0.17354350 0.10128150
0.18337259 0.17515860 0.65457983
0.94563810 0.62131187 0.52530499
0.51349589 0.59397314 0.15071670
0.43294442 0.17448867 0.60134713
0.68290281 0.17356638 0.15565692
0.76261466 0.59357154 0.10500697
0.43280130 0.17351048 0.10121995
0.68312983 0.17505220 0.65465368
0.44941419 0.73817618 0.64392305
0.46428012 0.68638765 0.63548668
0.80180963 0.67541406 0.72119929
0.35104381 0.68090004 0.38596725
0.55306838 0.68067553 0.87603181
0.14047750 0.66749116 0.55725389
0.42806558 0.78923363 0.66583919
0.56838883 0.74488552 0.52099960
position of ions in cartesian coordinates (Angst):
6.50182701 7.77995487 0.68222557
6.50527034 9.75492614 4.81777893
0.75356496 7.77713176 2.09066394
0.75597723 9.70474531 3.44457346
6.56348163 13.70864253 4.72424557
0.79039911 13.60811448 3.32793083
6.49948647 11.61065431 0.71247095
6.47399654 5.80789283 4.79139280
0.75969950 11.60781043 2.08764501
0.72613482 5.79003659 3.40270804
2.60876109 16.64231455 5.68601837
6.50348316 7.79355783 6.11784373
6.50750015 9.71877552 10.17614444
0.75513804 7.80781546 7.51967636
0.76339909 9.78919755 8.80445933
6.51995330 13.59806023 10.29274035
0.75821455 13.64121836 8.94662803
6.51693557 11.75310583 6.08810683
6.47425778 5.78854386 10.21640421
0.76369474 11.77442365 7.49915796
0.72726505 5.81255943 8.83166822
2.66947690 7.77969452 0.68320222
2.67613008 9.74365725 4.81165674
4.58598373 7.78108037 2.08933085
4.59281048 9.70984297 3.44317502
2.70483605 13.64537489 4.69413229
4.64285895 13.65400353 3.35829521
2.68944571 11.60678523 0.72517590
2.64223734 5.80203209 4.79041799
4.60185056 11.63607422 2.12122914
4.55839036 5.79298430 3.40195680
2.66891274 7.78663314 6.11727662
2.67968254 9.71958697 10.18001193
4.58596150 7.79880972 7.51459434
4.59322222 9.77236930 8.80271030
2.68230991 13.59205413 10.30967910
4.58611354 13.67377823 8.91382863
2.68265276 11.72950080 6.09576791
2.64249712 5.78844889 10.21753714
4.60036484 11.75557944 7.49725722
4.55796851 5.80781887 8.83133638
4.61189650 16.71465226 8.03994233
2.66954288 14.99777625 5.66805821
0.86031003 14.93133575 2.28832061
2.55854602 4.50408384 5.86377165
0.64131656 4.48236207 2.34106155
2.77274085 14.91724121 0.50193290
0.91135677 15.17174825 8.20613648
2.55787718 4.48365927 0.44521393
0.64370638 4.52711675 7.74371927
6.54387528 15.04970635 5.70840240
4.71556031 14.93685179 2.27019562
6.38935983 4.51210389 5.86738121
4.47520212 4.48578617 2.33963254
6.60615168 14.93089760 0.47763479
4.54250744 15.07788226 8.04671876
6.39060347 4.48409185 0.44445099
4.47388085 4.52031566 7.74588466
0.09402371 15.03415303 1.63692445
7.14965713 4.42788718 6.51975403
1.39974706 4.39207163 1.68914487
2.00769243 15.03290672 1.15410100
0.34420645 15.87444798 7.83727831
7.14835900 4.39519739 1.09761395
1.40520249 4.43610174 7.09385181
7.24651932 15.73546868 5.69286676
3.93497035 15.04308254 1.63335606
3.31769638 4.41913495 6.51695520
5.23315252 4.39577685 1.68689451
5.84399240 15.03291154 1.13798784
3.31659964 4.39436112 1.09694692
5.23489220 4.43340703 7.09465214
3.44390588 18.69519757 6.97836151
3.55782499 17.38359090 6.88693438
6.14434738 17.10567157 7.81582422
2.69008382 17.24461059 4.18282744
4.23821830 17.23892461 9.49378449
1.07649313 16.90501462 6.03910529
3.28030935 19.98828876 7.21587242
4.35562044 18.86511966 5.64620813
--------------------------------------------------------------------------------------------------------
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 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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 2362
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088002E+04 (-0.1160493E+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 = 22665.94308368
-Hartree energ DENC = -36855.14005725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50740775
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02661208
eigenvalues EBANDS = -532.42192700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.00247214 eV
energy without entropy = 2087.97586006 energy(sigma->0) = 2087.99360145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2227904E+04 (-0.2140172E+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 = 22665.94308368
-Hartree energ DENC = -36855.14005725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50740775
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00706385
eigenvalues EBANDS = -2760.29261370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.90189048 eV
energy without entropy = -139.89482663 energy(sigma->0) = -139.89953586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3247180E+03 (-0.3210687E+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 = 22665.94308368
-Hartree energ DENC = -36855.14005725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50740775
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03138031
eigenvalues EBANDS = -3084.98629596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.61988920 eV
energy without entropy = -464.58850889 energy(sigma->0) = -464.60942910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1240158E+02 (-0.1235191E+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 = 22665.94308368
-Hartree energ DENC = -36855.14005725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50740775
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03085744
eigenvalues EBANDS = -3097.38839995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.02147033 eV
energy without entropy = -476.99061289 energy(sigma->0) = -477.01118452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4882648E+00 (-0.4879823E+00)
number of electron 325.9999885 magnetization
augmentation part 12.2585971 magnetization
Broyden mixing:
rms(total) = 0.42842E+01 rms(broyden)= 0.42811E+01
rms(prec ) = 0.44839E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -36855.14005725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50740775
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03088154
eigenvalues EBANDS = -3097.87664063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.50973510 eV
energy without entropy = -477.47885356 energy(sigma->0) = -477.49944126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3022044E+02 (-0.1464586E+02)
number of electron 325.9999902 magnetization
augmentation part 8.4607124 magnetization
Broyden mixing:
rms(total) = 0.35259E+01 rms(broyden)= 0.35227E+01
rms(prec ) = 0.37619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37247.93377431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24995537
PAW double counting = 19897.93940379 -19229.24827193
entropy T*S EENTRO = -0.00573343
eigenvalues EBANDS = -2695.11583152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.28929415 eV
energy without entropy = -447.28356072 energy(sigma->0) = -447.28738301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4322734E+01 (-0.1171487E+02)
number of electron 325.9999905 magnetization
augmentation part 9.4637698 magnetization
Broyden mixing:
rms(total) = 0.19621E+01 rms(broyden)= 0.19583E+01
rms(prec ) = 0.20824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8101
1.1754 0.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37273.88901063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22254363
PAW double counting = 24406.86689108 -23736.73623797
entropy T*S EENTRO = -0.02396765
eigenvalues EBANDS = -2674.87720443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.61202809 eV
energy without entropy = -451.58806044 energy(sigma->0) = -451.60403887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6287477E+01 (-0.9157325E+00)
number of electron 325.9999905 magnetization
augmentation part 9.5201834 magnetization
Broyden mixing:
rms(total) = 0.12294E+01 rms(broyden)= 0.12291E+01
rms(prec ) = 0.13427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
0.5108 0.9585 2.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37312.36466799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.62780621
PAW double counting = 29513.99869214 -28844.61901205
entropy T*S EENTRO = 0.02144921
eigenvalues EBANDS = -2633.81377699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32455158 eV
energy without entropy = -445.34600079 energy(sigma->0) = -445.33170131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3339602E+01 (-0.3436430E+01)
number of electron 325.9999894 magnetization
augmentation part 7.6614543 magnetization
Broyden mixing:
rms(total) = 0.29048E+01 rms(broyden)= 0.29019E+01
rms(prec ) = 0.33088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
1.9267 1.0247 0.4377 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37327.03612851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48512644
PAW double counting = 35103.85515757 -34435.59681474
entropy T*S EENTRO = -0.01373729
eigenvalues EBANDS = -2627.18271534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.66415399 eV
energy without entropy = -448.65041670 energy(sigma->0) = -448.65957489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4453365E+01 (-0.4483162E+01)
number of electron 325.9999911 magnetization
augmentation part 9.0273186 magnetization
Broyden mixing:
rms(total) = 0.88420E+00 rms(broyden)= 0.87764E+00
rms(prec ) = 0.95117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7968
1.9418 1.0312 0.4637 0.2737 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37334.75772047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.01720461
PAW double counting = 34602.38632384 -33933.39675895
entropy T*S EENTRO = 0.01896492
eigenvalues EBANDS = -2614.30376074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21078890 eV
energy without entropy = -444.22975383 energy(sigma->0) = -444.21711054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.7191172E+00 (-0.1559117E+00)
number of electron 325.9999906 magnetization
augmentation part 9.0566061 magnetization
Broyden mixing:
rms(total) = 0.59977E+00 rms(broyden)= 0.59832E+00
rms(prec ) = 0.63457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
1.9690 0.9829 0.4928 0.4184 0.4184 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37335.05052770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25983456
PAW double counting = 34696.72358107 -34027.73943347
entropy T*S EENTRO = -0.04381334
eigenvalues EBANDS = -2613.46627072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.49167172 eV
energy without entropy = -443.44785838 energy(sigma->0) = -443.47706727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.7765733E-01 (-0.4610760E-01)
number of electron 325.9999912 magnetization
augmentation part 9.0481300 magnetization
Broyden mixing:
rms(total) = 0.68332E+00 rms(broyden)= 0.68259E+00
rms(prec ) = 0.72695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
1.9731 0.9665 0.6860 0.6860 0.4232 0.2848 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37339.58202291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71010844
PAW double counting = 34795.68639208 -34126.67458008
entropy T*S EENTRO = -0.01638765
eigenvalues EBANDS = -2609.36248215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.41401439 eV
energy without entropy = -443.39762674 energy(sigma->0) = -443.40855184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1707549E-01 (-0.1878074E+00)
number of electron 325.9999887 magnetization
augmentation part 8.8959119 magnetization
Broyden mixing:
rms(total) = 0.89411E+00 rms(broyden)= 0.88491E+00
rms(prec ) = 0.94823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7670
1.9186 1.0458 0.9471 0.9471 0.4149 0.3606 0.3606 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37342.05011398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03464339
PAW double counting = 34775.10272178 -34106.07023901
entropy T*S EENTRO = -0.05369701
eigenvalues EBANDS = -2607.18521195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.39693890 eV
energy without entropy = -443.34324190 energy(sigma->0) = -443.37903990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2923800E+00 (-0.2911526E+00)
number of electron 325.9999910 magnetization
augmentation part 9.1186403 magnetization
Broyden mixing:
rms(total) = 0.36189E+00 rms(broyden)= 0.34904E+00
rms(prec ) = 0.37405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
1.8786 1.7476 0.9270 0.8511 0.8511 0.4257 0.4257 0.3319 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37344.89037626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22584520
PAW double counting = 34665.02618772 -33995.82419398
entropy T*S EENTRO = -0.03120758
eigenvalues EBANDS = -2604.43577193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10455894 eV
energy without entropy = -443.07335136 energy(sigma->0) = -443.09415641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1202993E+00 (-0.1809157E+00)
number of electron 325.9999894 magnetization
augmentation part 9.0294036 magnetization
Broyden mixing:
rms(total) = 0.56908E+00 rms(broyden)= 0.56257E+00
rms(prec ) = 0.59107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8145
1.9895 1.9895 0.9093 0.8468 0.8468 0.4217 0.4217 0.3321 0.2532 0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37347.33307237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77791022
PAW double counting = 34632.71728500 -33963.32059252
entropy T*S EENTRO = -0.05926721
eigenvalues EBANDS = -2602.83207929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.22485828 eV
energy without entropy = -443.16559108 energy(sigma->0) = -443.20510255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4800697E-01 (-0.1175222E-01)
number of electron 325.9999894 magnetization
augmentation part 8.9938152 magnetization
Broyden mixing:
rms(total) = 0.67258E+00 rms(broyden)= 0.67180E+00
rms(prec ) = 0.70380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8169
2.0942 2.0942 0.9647 0.7276 0.7276 0.5337 0.5337 0.4187 0.4187 0.3393
0.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37347.79831827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92571900
PAW double counting = 34596.33580786 -33926.93559604
entropy T*S EENTRO = -0.05332067
eigenvalues EBANDS = -2602.47610108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.17685132 eV
energy without entropy = -443.12353065 energy(sigma->0) = -443.15907776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1326289E+00 (-0.1012723E-01)
number of electron 325.9999901 magnetization
augmentation part 9.1205464 magnetization
Broyden mixing:
rms(total) = 0.35443E+00 rms(broyden)= 0.35239E+00
rms(prec ) = 0.36895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
2.3242 1.2487 1.2487 1.2634 1.2634 0.5664 0.4944 0.4944 0.4115 0.4115
0.3450 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37349.20533545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97195335
PAW double counting = 34660.83312019 -33991.38000693
entropy T*S EENTRO = -0.08705856
eigenvalues EBANDS = -2601.00185291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.04422243 eV
energy without entropy = -442.95716387 energy(sigma->0) = -443.01520291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4560511E-01 (-0.4109969E-01)
number of electron 325.9999908 magnetization
augmentation part 9.1258373 magnetization
Broyden mixing:
rms(total) = 0.18501E+00 rms(broyden)= 0.17455E+00
rms(prec ) = 0.18399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8491
2.4854 1.4037 1.4037 1.0418 1.0418 0.9763 0.4681 0.4681 0.4696 0.4039
0.4039 0.3382 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37347.42924958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84561568
PAW double counting = 34782.60542912 -34113.10191539
entropy T*S EENTRO = -0.05884214
eigenvalues EBANDS = -2602.77582312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.08982754 eV
energy without entropy = -443.03098541 energy(sigma->0) = -443.07021350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5725125E-01 (-0.5720113E-02)
number of electron 325.9999909 magnetization
augmentation part 9.1650169 magnetization
Broyden mixing:
rms(total) = 0.19077E+00 rms(broyden)= 0.18980E+00
rms(prec ) = 0.19971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
2.4620 1.4941 1.4941 1.0155 1.0155 0.7559 0.5605 0.5605 0.5151 0.5151
0.3982 0.3982 0.3406 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37346.49978917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78328876
PAW double counting = 34783.78234796 -34114.23751419
entropy T*S EENTRO = -0.05031849
eigenvalues EBANDS = -2603.75005155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.14707879 eV
energy without entropy = -443.09676030 energy(sigma->0) = -443.13030596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1618977E-01 (-0.1264436E-02)
number of electron 325.9999907 magnetization
augmentation part 9.1787785 magnetization
Broyden mixing:
rms(total) = 0.13277E+00 rms(broyden)= 0.13267E+00
rms(prec ) = 0.14128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8572
2.5092 1.5515 1.5515 1.0295 1.0295 0.8104 0.8104 0.8219 0.4861 0.4861
0.4856 0.4062 0.4062 0.3400 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37346.89383293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81876406
PAW double counting = 34750.17058875 -34080.62753250
entropy T*S EENTRO = -0.05987298
eigenvalues EBANDS = -2603.36396130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.13088902 eV
energy without entropy = -443.07101604 energy(sigma->0) = -443.11093136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3916745E-02 (-0.4635821E-03)
number of electron 325.9999906 magnetization
augmentation part 9.1628736 magnetization
Broyden mixing:
rms(total) = 0.86443E-01 rms(broyden)= 0.86183E-01
rms(prec ) = 0.91255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
2.4446 1.4448 1.4448 1.1014 1.1014 1.0474 1.0474 1.0251 0.7038 0.5120
0.5120 0.5295 0.4039 0.4039 0.3401 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37346.95951873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85021762
PAW double counting = 34758.54368654 -34089.00126396
entropy T*S EENTRO = -0.06301126
eigenvalues EBANDS = -2603.32987386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.13480577 eV
energy without entropy = -443.07179451 energy(sigma->0) = -443.11380201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1079071E-01 (-0.8121731E-03)
number of electron 325.9999906 magnetization
augmentation part 9.1763663 magnetization
Broyden mixing:
rms(total) = 0.73494E-01 rms(broyden)= 0.73136E-01
rms(prec ) = 0.82421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
2.5786 2.5786 1.3173 1.2600 1.2600 1.0665 1.0665 0.8458 0.8458 0.8151
0.5220 0.5220 0.5149 0.4044 0.4044 0.3401 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37346.18639860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83643672
PAW double counting = 34710.90684427 -34041.34237966
entropy T*S EENTRO = -0.06750111
eigenvalues EBANDS = -2604.11755598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.14559648 eV
energy without entropy = -443.07809537 energy(sigma->0) = -443.12309611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.4539277E-02 (-0.2332037E-02)
number of electron 325.9999905 magnetization
augmentation part 9.1466460 magnetization
Broyden mixing:
rms(total) = 0.30838E-01 rms(broyden)= 0.29970E-01
rms(prec ) = 0.31179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9337
2.6099 2.6099 1.3339 1.3001 1.3001 1.0240 1.0240 0.8810 0.8810 0.8074
0.5206 0.5206 0.5135 0.4044 0.4044 0.3401 0.1337 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37344.84609355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82947580
PAW double counting = 34681.17914792 -34011.59748368
entropy T*S EENTRO = -0.06434823
eigenvalues EBANDS = -2605.47579190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15013575 eV
energy without entropy = -443.08578753 energy(sigma->0) = -443.12868635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3554101E-02 (-0.1648273E-03)
number of electron 325.9999904 magnetization
augmentation part 9.1506446 magnetization
Broyden mixing:
rms(total) = 0.28232E-01 rms(broyden)= 0.28131E-01
rms(prec ) = 0.29884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
2.4456 2.4456 1.7508 1.4687 1.4687 0.9521 0.9521 0.7960 0.7960 0.8185
0.8185 0.7489 0.5216 0.5216 0.5229 0.4043 0.4043 0.3401 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37344.54362668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81995937
PAW double counting = 34662.69680938 -33993.11133398
entropy T*S EENTRO = -0.06582198
eigenvalues EBANDS = -2605.77463385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15368985 eV
energy without entropy = -443.08786787 energy(sigma->0) = -443.13174919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7993480E-03 (-0.5790455E-04)
number of electron 325.9999904 magnetization
augmentation part 9.1490486 magnetization
Broyden mixing:
rms(total) = 0.18078E-01 rms(broyden)= 0.18059E-01
rms(prec ) = 0.19056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
3.2676 2.6607 2.1550 1.5755 1.5755 1.0204 1.0204 1.0397 1.0397 0.8577
0.8577 0.5203 0.5203 0.6991 0.4042 0.4042 0.3401 0.5171 0.5171 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37344.23129669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81302295
PAW double counting = 34658.95908373 -33989.37080569
entropy T*S EENTRO = -0.06613475
eigenvalues EBANDS = -2606.08331663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15448920 eV
energy without entropy = -443.08835445 energy(sigma->0) = -443.13244429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2161011E-02 (-0.7868197E-04)
number of electron 325.9999904 magnetization
augmentation part 9.1464488 magnetization
Broyden mixing:
rms(total) = 0.20494E-01 rms(broyden)= 0.20442E-01
rms(prec ) = 0.21265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
2.9288 2.5192 2.5192 1.9024 1.9024 1.0056 1.0056 1.0836 0.9027 0.9027
0.8289 0.8289 0.7628 0.5203 0.5203 0.5377 0.5377 0.4042 0.4042 0.3401
0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.85115868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81805940
PAW double counting = 34657.55803842 -33987.97041693
entropy T*S EENTRO = -0.06734308
eigenvalues EBANDS = -2606.46878724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15665021 eV
energy without entropy = -443.08930714 energy(sigma->0) = -443.13420252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1887752E-03 (-0.4520394E-04)
number of electron 325.9999905 magnetization
augmentation part 9.1470309 magnetization
Broyden mixing:
rms(total) = 0.96511E-02 rms(broyden)= 0.94770E-02
rms(prec ) = 0.98269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0605
2.9684 2.1112 2.1112 2.3731 2.0584 1.0017 1.0017 1.1782 0.8444 0.8444
1.0015 0.8697 0.8697 0.5205 0.5205 0.7206 0.4042 0.4042 0.3401 0.5263
0.5263 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.91654526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81796752
PAW double counting = 34669.17297508 -33999.58925782
entropy T*S EENTRO = -0.06645114
eigenvalues EBANDS = -2606.40048525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15683899 eV
energy without entropy = -443.09038785 energy(sigma->0) = -443.13468861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.4321426E-03 (-0.7281206E-05)
number of electron 325.9999905 magnetization
augmentation part 9.1482169 magnetization
Broyden mixing:
rms(total) = 0.74130E-02 rms(broyden)= 0.74073E-02
rms(prec ) = 0.76366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
3.4916 2.6520 2.4127 2.4127 1.6638 1.6638 1.2478 1.0014 1.0014 0.9560
0.9560 0.8332 0.8332 0.5204 0.5204 0.8072 0.8072 0.4042 0.4042 0.3401
0.5303 0.5303 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.92868582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81774550
PAW double counting = 34669.91779744 -34000.33531824
entropy T*S EENTRO = -0.06693793
eigenvalues EBANDS = -2606.38682997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15727113 eV
energy without entropy = -443.09033321 energy(sigma->0) = -443.13495849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6438216E-03 (-0.1232325E-04)
number of electron 325.9999905 magnetization
augmentation part 9.1469040 magnetization
Broyden mixing:
rms(total) = 0.67415E-02 rms(broyden)= 0.67306E-02
rms(prec ) = 0.70473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
3.5322 2.8326 2.8326 2.6042 1.7322 1.7322 0.9996 0.9996 1.1176 1.0040
1.0040 0.8443 0.8443 0.8789 0.8789 0.7347 0.5204 0.5204 0.5304 0.5304
0.4042 0.4042 0.3401 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.77816363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81489504
PAW double counting = 34669.85268008 -34000.27385323
entropy T*S EENTRO = -0.06748394
eigenvalues EBANDS = -2606.53094716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15791495 eV
energy without entropy = -443.09043102 energy(sigma->0) = -443.13542031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2580790E-03 (-0.8128897E-05)
number of electron 325.9999905 magnetization
augmentation part 9.1463908 magnetization
Broyden mixing:
rms(total) = 0.47515E-02 rms(broyden)= 0.47366E-02
rms(prec ) = 0.50426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
3.5895 3.0771 3.0771 2.4469 1.5906 1.5906 1.2541 1.2541 1.0041 1.0041
1.1004 0.9381 0.9381 0.8429 0.8429 0.5204 0.5204 0.8247 0.7382 0.4042
0.4042 0.3401 0.5305 0.5305 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.79837810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81822097
PAW double counting = 34675.27244322 -34005.69791474
entropy T*S EENTRO = -0.06747354
eigenvalues EBANDS = -2606.51002873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15817303 eV
energy without entropy = -443.09069950 energy(sigma->0) = -443.13568185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1463627E-03 (-0.5273543E-05)
number of electron 325.9999905 magnetization
augmentation part 9.1468548 magnetization
Broyden mixing:
rms(total) = 0.50662E-02 rms(broyden)= 0.50601E-02
rms(prec ) = 0.52352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
5.1904 2.5918 2.5918 2.5661 2.1953 1.6476 1.6476 0.9935 0.9935 1.0154
1.0154 0.8319 0.8319 0.9049 0.9049 0.8924 0.8924 0.5204 0.5204 0.7387
0.4042 0.4042 0.3401 0.5306 0.5306 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.82265100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82102306
PAW double counting = 34677.95901458 -34008.38591172
entropy T*S EENTRO = -0.06765158
eigenvalues EBANDS = -2606.48710063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15831940 eV
energy without entropy = -443.09066782 energy(sigma->0) = -443.13576887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5725336E-04 (-0.1156034E-05)
number of electron 325.9999905 magnetization
augmentation part 9.1466060 magnetization
Broyden mixing:
rms(total) = 0.57217E-02 rms(broyden)= 0.57202E-02
rms(prec ) = 0.59237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
5.4182 2.9244 2.9244 2.4573 2.4573 1.6597 1.6597 1.2110 1.2110 1.0056
1.0056 0.8383 0.8383 0.9024 0.9024 0.9159 0.9159 0.5204 0.5204 0.1337
0.3401 0.4042 0.4042 0.7610 0.7610 0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.76789845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82066464
PAW double counting = 34676.64900012 -34007.07570283
entropy T*S EENTRO = -0.06765044
eigenvalues EBANDS = -2606.54174757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15837665 eV
energy without entropy = -443.09072621 energy(sigma->0) = -443.13582650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.5184784E-04 (-0.1239533E-05)
number of electron 325.9999905 magnetization
augmentation part 9.1470119 magnetization
Broyden mixing:
rms(total) = 0.40669E-02 rms(broyden)= 0.40655E-02
rms(prec ) = 0.42257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
6.0866 2.9671 2.9671 2.3797 2.3797 1.7526 1.7526 1.0092 1.0092 1.0946
1.0946 1.1413 0.9112 0.9112 0.8444 0.8444 0.8528 0.8528 0.5204 0.5204
0.1337 0.3401 0.4042 0.4042 0.8053 0.7592 0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.74742058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82115516
PAW double counting = 34676.76237981 -34007.18904890
entropy T*S EENTRO = -0.06744186
eigenvalues EBANDS = -2606.56301001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15842850 eV
energy without entropy = -443.09098664 energy(sigma->0) = -443.13594788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2623069E-04 (-0.6531752E-06)
number of electron 325.9999905 magnetization
augmentation part 9.1475334 magnetization
Broyden mixing:
rms(total) = 0.24707E-02 rms(broyden)= 0.24615E-02
rms(prec ) = 0.25509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
6.2164 3.1505 3.1505 2.4058 2.2551 1.7019 1.7019 1.1110 1.1110 0.9977
0.9977 1.1580 1.1580 0.8376 0.8376 0.9998 0.9998 0.9033 0.9033 0.5204
0.5204 0.1337 0.3401 0.4042 0.4042 0.7431 0.7431 0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.74119117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82081326
PAW double counting = 34677.56493099 -34007.99131325
entropy T*S EENTRO = -0.06732448
eigenvalues EBANDS = -2606.56932796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15845473 eV
energy without entropy = -443.09113025 energy(sigma->0) = -443.13601323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2925506E-04 (-0.4129687E-06)
number of electron 325.9999905 magnetization
augmentation part 9.1478151 magnetization
Broyden mixing:
rms(total) = 0.18941E-02 rms(broyden)= 0.18914E-02
rms(prec ) = 0.19886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
6.8180 3.2682 3.2682 2.4156 2.4156 1.7664 1.7664 1.5421 1.5421 1.0204
1.0204 1.0045 1.0045 0.8396 0.8396 0.9235 0.9235 0.8787 0.8787 0.8584
0.8584 0.5204 0.5204 0.1337 0.4042 0.4042 0.3401 0.7490 0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.72019939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82049288
PAW double counting = 34677.62545353 -34008.05126707
entropy T*S EENTRO = -0.06724190
eigenvalues EBANDS = -2606.59067991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15848398 eV
energy without entropy = -443.09124208 energy(sigma->0) = -443.13607002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1739801E-04 (-0.3569317E-06)
number of electron 325.9999905 magnetization
augmentation part 9.1476516 magnetization
Broyden mixing:
rms(total) = 0.63426E-03 rms(broyden)= 0.61300E-03
rms(prec ) = 0.63548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
7.1668 3.3744 3.3744 2.4496 2.4496 1.8207 1.8207 1.6129 1.6129 1.0217
1.0217 1.0013 1.0013 0.8394 0.8394 0.9494 0.9494 0.9193 0.9193 0.5204
0.5204 0.8833 0.8833 0.1337 0.4042 0.4042 0.3401 0.7455 0.7455 0.5305
0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.70080431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82047969
PAW double counting = 34677.97035912 -34008.39627121
entropy T*S EENTRO = -0.06710798
eigenvalues EBANDS = -2606.61011457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15850138 eV
energy without entropy = -443.09139340 energy(sigma->0) = -443.13613205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1167501E-04 (-0.1512929E-06)
number of electron 325.9999905 magnetization
augmentation part 9.1477205 magnetization
Broyden mixing:
rms(total) = 0.24943E-03 rms(broyden)= 0.22834E-03
rms(prec ) = 0.24103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
7.2967 3.3470 3.3470 2.5060 2.5060 1.7847 1.7847 1.7398 1.3191 1.0743
1.0743 1.0037 1.0037 0.9903 0.9903 0.8378 0.8378 0.9036 0.9036 0.1337
0.5204 0.5204 0.3401 0.4042 0.4042 0.9343 0.9343 0.8317 0.8317 0.7520
0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.68705040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82037398
PAW double counting = 34678.00418432 -34008.42997816
entropy T*S EENTRO = -0.06703947
eigenvalues EBANDS = -2606.62396120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15851306 eV
energy without entropy = -443.09147359 energy(sigma->0) = -443.13616657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2020697E-05 (-0.5766727E-07)
number of electron 325.9999905 magnetization
augmentation part 9.1477205 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22665.94308368
-Hartree energ DENC = -37343.68403446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82033760
PAW double counting = 34678.13619296 -34008.56189462
entropy T*S EENTRO = -0.06704055
eigenvalues EBANDS = -2606.62703390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15851508 eV
energy without entropy = -443.09147453 energy(sigma->0) = -443.13616823
--------------------------------------------------------------------------------------------------------
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 -89.8804 2 -89.9144 3 -89.8783 4 -89.8863 5 -90.0212
6 -90.0131 7 -89.7350 8 -90.2158 9 -89.7478 10 -90.2080
11 -90.6485 12 -89.8515 13 -89.8953 14 -89.8621 15 -89.9467
16 -89.9995 17 -90.0531 18 -89.8726 19 -90.2036 20 -89.8903
21 -90.2132 22 -89.8785 23 -89.9250 24 -89.8814 25 -89.8789
26 -90.1375 27 -90.0323 28 -89.7225 29 -90.2178 30 -89.7422
31 -90.2111 32 -89.8541 33 -89.8969 34 -89.8586 35 -89.9396
36 -89.9875 37 -90.1603 38 -89.9045 39 -90.2032 40 -89.9080
41 -90.2141 42 -90.5420 43 -76.6805 44 -76.8110 45 -76.9900
46 -76.9931 47 -76.7274 48 -76.1332 49 -76.9929 50 -76.9927
51 -76.4896 52 -76.7962 53 -76.9862 54 -76.9928 55 -76.7587
56 -76.7012 57 -76.9939 58 -76.9877 59 -39.9951 60 -40.2941
61 -40.3264 62 -39.9029 63 -40.1787 64 -40.3235 65 -40.2985
66 -40.3229 67 -39.9246 68 -40.3020 69 -40.3232 70 -39.9031
71 -40.3258 72 -40.2930 73 -36.3033 74 -68.8626 75 -80.8219
76 -80.3763 77 -80.5861 78 -81.0649 79 -77.4075 80 -78.2906
E-fermi : -0.9194 XC(G=0): -5.5479 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3919 2.00000
2 -25.1792 2.00000
3 -24.6189 2.00000
4 -24.3862 2.00000
5 -21.7323 2.00000
6 -21.6891 2.00000
7 -21.5852 2.00000
8 -21.4089 2.00000
9 -21.2021 2.00000
10 -21.2016 2.00000
11 -21.1986 2.00000
12 -21.1956 2.00000
13 -21.0205 2.00000
14 -20.9587 2.00000
15 -20.7748 2.00000
16 -20.7630 2.00000
17 -20.7117 2.00000
18 -20.7020 2.00000
19 -20.6428 2.00000
20 -20.4206 2.00000
21 -20.3776 2.00000
22 -20.1830 2.00000
23 -15.9214 2.00000
24 -12.4024 2.00000
25 -11.7215 2.00000
26 -11.4074 2.00000
27 -11.3248 2.00000
28 -10.9765 2.00000
29 -10.9696 2.00000
30 -10.7693 2.00000
31 -10.6513 2.00000
32 -10.4711 2.00000
33 -10.4608 2.00000
34 -10.3380 2.00000
35 -10.3336 2.00000
36 -10.2323 2.00000
37 -10.2207 2.00000
38 -10.1071 2.00000
39 -10.0657 2.00000
40 -10.0593 2.00000
41 -9.7538 2.00000
42 -9.7049 2.00000
43 -9.6560 2.00000
44 -9.6368 2.00000
45 -9.5113 2.00000
46 -9.3557 2.00000
47 -9.2990 2.00000
48 -9.1822 2.00000
49 -9.1092 2.00000
50 -8.9062 2.00000
51 -8.8669 2.00000
52 -8.7422 2.00000
53 -8.7058 2.00000
54 -8.5012 2.00000
55 -8.3753 2.00000
56 -8.1581 2.00000
57 -8.1126 2.00000
58 -7.9962 2.00000
59 -7.8428 2.00000
60 -7.8210 2.00000
61 -7.7042 2.00000
62 -7.6623 2.00000
63 -7.6233 2.00000
64 -7.5454 2.00000
65 -7.1757 2.00000
66 -7.0987 2.00000
67 -7.0678 2.00000
68 -7.0012 2.00000
69 -6.9737 2.00000
70 -6.9524 2.00000
71 -6.9058 2.00000
72 -6.8948 2.00000
73 -6.8381 2.00000
74 -6.7420 2.00000
75 -6.6900 2.00000
76 -6.5943 2.00000
77 -6.4985 2.00000
78 -6.3623 2.00000
79 -6.3319 2.00000
80 -6.2613 2.00000
81 -6.0100 2.00000
82 -5.8623 2.00000
83 -5.8211 2.00000
84 -5.7898 2.00000
85 -5.7442 2.00000
86 -5.7234 2.00000
87 -5.6742 2.00000
88 -5.6205 2.00000
89 -5.5832 2.00000
90 -5.5380 2.00000
91 -5.3742 2.00000
92 -5.3650 2.00000
93 -5.2109 2.00000
94 -5.1520 2.00000
95 -5.1008 2.00000
96 -5.0260 2.00000
97 -5.0166 2.00000
98 -5.0108 2.00000
99 -4.9086 2.00000
100 -4.8642 2.00000
101 -4.7908 2.00000
102 -4.7574 2.00000
103 -4.7260 2.00000
104 -4.7158 2.00000
105 -4.6806 2.00000
106 -4.6545 2.00000
107 -4.6506 2.00000
108 -4.5660 2.00000
109 -4.5271 2.00000
110 -4.5025 2.00000
111 -4.4804 2.00000
112 -4.4634 2.00000
113 -4.4114 2.00000
114 -4.3844 2.00000
115 -4.3498 2.00000
116 -4.2109 2.00000
117 -4.1937 2.00000
118 -4.1462 2.00000
119 -4.1388 2.00000
120 -4.0893 2.00000
121 -3.9862 2.00000
122 -3.9251 2.00000
123 -3.7803 2.00000
124 -3.7606 2.00000
125 -3.7348 2.00000
126 -3.7030 2.00000
127 -3.6273 2.00000
128 -3.5559 2.00000
129 -3.5228 2.00000
130 -3.4989 2.00000
131 -3.4709 2.00000
132 -3.4256 2.00000
133 -3.3601 2.00000
134 -3.2327 2.00000
135 -3.1791 2.00000
136 -2.7420 2.00000
137 -2.6706 2.00000
138 -2.6514 2.00000
139 -2.5669 2.00000
140 -2.4904 2.00000
141 -2.3717 2.00000
142 -2.3543 2.00000
143 -2.3473 2.00000
144 -2.3327 2.00000
145 -2.2785 2.00000
146 -2.2680 2.00000
147 -2.2675 2.00000
148 -2.2010 2.00000
149 -2.1778 2.00000
150 -2.1383 2.00000
151 -2.1196 2.00000
152 -1.9999 2.00000
153 -1.9812 2.00000
154 -1.9030 2.00000
155 -1.8466 2.00000
156 -1.7685 2.00000
157 -1.6871 2.00000
158 -1.4730 2.00064
159 -1.3285 2.01378
160 -1.2647 2.03486
161 -1.0220 1.75409
162 -0.9933 1.58029
163 -0.9113 0.93086
164 -0.7005 -0.06474
165 0.2650 -0.00000
166 0.5899 -0.00000
167 0.5984 -0.00000
168 0.6655 -0.00000
169 0.6686 -0.00000
170 0.6736 -0.00000
171 0.8393 -0.00000
172 0.8711 -0.00000
173 0.9223 -0.00000
174 0.9524 -0.00000
175 1.0216 -0.00000
176 1.1674 -0.00000
177 1.1900 -0.00000
178 1.3366 -0.00000
179 1.5005 -0.00000
180 1.5538 -0.00000
181 1.6481 -0.00000
182 1.6615 -0.00000
183 2.0332 -0.00000
184 2.0428 -0.00000
185 2.1045 -0.00000
186 2.1792 -0.00000
187 2.2055 -0.00000
188 2.2395 -0.00000
189 2.3662 -0.00000
190 2.3941 -0.00000
191 2.4302 -0.00000
192 2.4469 -0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28608.13421-34070.66831 28128.41152 113.90320 -69.44596 -45.20214
Hartree 33021.80578-27762.81370 32084.58517 78.73061 -57.62156 -29.11461
E(xc) -1327.40602 -1328.48526 -1326.56417 0.13365 -0.09018 -0.13545
Local -65887.54921 57568.11072-64443.32127 -198.28653 120.69554 66.10541
n-local 896.17323 911.45775 909.57340 -0.55106 0.48923 2.14208
augment -23.41187 -21.45512 -24.25182 0.31268 0.67946 1.95194
Kinetic 4567.26781 4532.87657 4506.90049 5.10527 6.58632 1.70960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4294125 -26.4206990 -20.1100185 -0.6521834 1.2928535 -2.5431654
in kB -0.3271081 -20.1261575 -15.3189513 -0.4968054 0.9848405 -1.9372745
external PRESSURE = -11.9240723 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.911E+02 0.210E+02 0.269E+02 0.284E-13 0.227E-12 0.142E-12 0.911E+02 -.210E+02 -.268E+02 0.122E-02 -.214E-01 -.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50183 7.77995 0.68223 0.000041 -0.001451 -0.010516
6.50527 9.75493 4.81778 0.004916 -0.010718 0.014920
0.75356 7.77713 2.09066 0.000233 -0.006423 0.011574
0.75598 9.70475 3.44457 -0.005346 0.000429 -0.012671
6.56348 13.70864 4.72425 0.009224 0.265915 0.216286
0.79040 13.60811 3.32793 0.000891 0.030878 -0.073287
6.49949 11.61065 0.71247 -0.013677 -0.010211 0.018815
6.47400 5.80789 4.79139 0.004784 0.011644 -0.002088
0.75970 11.60781 2.08765 0.000654 -0.002307 -0.002144
0.72613 5.79004 3.40271 0.003330 0.006196 0.001320
2.60876 16.64231 5.68602 0.193141 0.471542 -0.854165
6.50348 7.79356 6.11784 0.004647 -0.001888 -0.007640
6.50750 9.71878 10.17614 -0.001421 0.009308 0.016596
0.75514 7.80782 7.51968 0.003036 -0.005189 0.016469
0.76340 9.78920 8.80446 -0.002672 -0.032113 -0.010597
6.51995 13.59806 10.29274 -0.225037 0.032822 0.085631
0.75821 13.64122 8.94663 0.071168 2.016544 -0.829426
6.51694 11.75311 6.08811 -0.015046 -0.009833 0.009280
6.47426 5.78854 10.21640 0.005654 0.006177 -0.007705
0.76369 11.77442 7.49916 -0.025602 -0.184814 -0.084542
0.72727 5.81256 8.83167 0.006546 0.007344 -0.000103
2.66948 7.77969 0.68320 0.001090 -0.003155 -0.010382
2.67613 9.74366 4.81166 -0.011557 -0.004576 0.012458
4.58598 7.78108 2.08933 -0.000497 -0.003749 0.016415
4.59281 9.70984 3.44318 0.000798 0.005252 -0.001170
2.70484 13.64537 4.69413 0.017089 0.425008 0.226211
4.64286 13.65400 3.35830 0.024054 -0.014435 -0.145304
2.68945 11.60679 0.72518 0.015172 0.003750 0.017199
2.64224 5.80203 4.79042 0.005177 0.009310 -0.004450
4.60185 11.63607 2.12123 0.005605 -0.048928 -0.031669
4.55839 5.79298 3.40196 0.004591 0.008320 0.004647
2.66891 7.78663 6.11728 0.002861 -0.000313 -0.010556
2.67968 9.71959 10.18001 -0.000431 0.008406 0.019592
4.58596 7.79881 7.51459 0.004014 -0.002312 0.012395
4.59322 9.77237 8.80271 -0.002568 -0.001168 -0.017340
2.68231 13.59205 10.30968 0.053376 0.059545 0.018803
4.58611 13.67378 8.91383 -0.033554 0.141583 -0.001873
2.68265 11.72950 6.09577 0.007824 0.011871 0.037484
2.64250 5.78845 10.21754 0.005665 0.004288 -0.007686
4.60036 11.75558 7.49726 0.001420 0.015256 0.011128
4.55797 5.80782 8.83134 0.006539 0.006679 0.001201
4.61190 16.71465 8.03994 0.076604 0.038843 -0.046824
2.66954 14.99778 5.66806 0.416462 0.027971 -0.377655
0.86031 14.93134 2.28832 -0.019925 -0.045463 0.035394
2.55855 4.50408 5.86377 0.002927 -0.000440 0.009532
0.64132 4.48236 2.34106 -0.000530 -0.005891 -0.012526
2.77274 14.91724 0.50193 -0.005916 -0.083400 -0.033516
0.91136 15.17175 8.20614 0.471142 -1.386461 0.678595
2.55788 4.48366 0.44521 -0.001331 -0.004493 0.009125
0.64371 4.52712 7.74372 -0.002022 -0.007368 -0.010988
6.54388 15.04971 5.70840 -0.018172 -0.164819 -0.150258
4.71556 14.93685 2.27020 -0.067799 -0.038225 0.127024
6.38936 4.51210 5.86738 0.001377 -0.001148 0.008403
4.47520 4.48579 2.33963 0.000364 -0.001762 -0.010279
6.60615 14.93090 0.47763 0.044301 -0.063018 -0.042966
4.54251 15.07788 8.04672 0.002591 -0.127062 0.070108
6.39060 4.48409 0.44445 -0.000870 -0.002799 0.010497
4.47388 4.52032 7.74588 -0.000246 -0.007645 -0.011604
0.09402 15.03415 1.63692 0.007822 0.000360 0.009119
7.14966 4.42789 6.51975 0.000459 -0.005684 -0.003988
1.39975 4.39207 1.68914 0.000650 -0.005587 0.002107
2.00769 15.03291 1.15410 0.014218 0.011290 -0.026945
0.34421 15.87445 7.83728 -0.351818 -0.382526 0.273239
7.14836 4.39520 1.09761 0.001730 -0.007398 -0.003856
1.40520 4.43610 7.09385 0.002302 -0.007972 0.000409
7.24652 15.73547 5.69287 -0.070272 -0.066902 -0.125714
3.93497 15.04308 1.63336 0.022011 -0.005192 0.036031
3.31770 4.41913 6.51696 0.003077 -0.005830 -0.003562
5.23315 4.39578 1.68689 0.000328 -0.005329 0.003651
5.84399 15.03291 1.13799 -0.006304 0.011649 -0.018704
3.31660 4.39436 1.09695 0.000775 -0.005907 -0.001462
5.23489 4.43341 7.09465 0.001849 -0.008733 0.001926
3.44391 18.69520 6.97836 -0.431761 1.110727 0.505987
3.55782 17.38359 6.88693 -0.157895 0.311598 -0.021779
6.14435 17.10567 7.81582 0.139973 0.034052 -0.035212
2.69008 17.24461 4.18283 0.256209 -0.684063 0.831699
4.23822 17.23892 9.49378 -0.016688 0.012079 0.131454
1.07649 16.90501 6.03911 -1.093463 0.251971 0.199570
3.28031 19.98829 7.21587 -0.079342 -1.675392 0.124619
4.35562 18.86512 5.64621 0.731050 -0.218518 -0.773762
-----------------------------------------------------------------------------------
total drift: -0.004470 -0.009801 0.038910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.1585150758 eV
energy without entropy= -443.0914745290 energy(sigma->0) = -443.13616823
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.921 0.161 1.786
6 0.709 0.929 0.152 1.790
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.917 0.149 1.772
11 0.626 0.939 0.469 2.034
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.921 0.060 1.705
16 0.711 0.928 0.153 1.791
17 0.704 0.896 0.149 1.749
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.922 0.056 1.704
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.914 0.160 1.779
27 0.710 0.923 0.151 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.925 0.152 1.787
37 0.704 0.910 0.165 1.779
38 0.725 0.922 0.056 1.703
39 0.706 0.918 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.916 0.149 1.771
42 0.627 0.957 0.490 2.074
43 1.238 2.958 0.005 4.202
44 1.247 2.934 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 2.934 0.009 4.191
48 1.233 2.940 0.008 4.181
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.939 0.010 4.192
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 1.248 2.933 0.009 4.190
56 1.237 2.969 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.145 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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.095 0.003 0.000 0.098
74 0.993 2.119 0.007 3.120
75 1.473 3.755 0.005 5.233
76 1.476 3.735 0.005 5.216
77 1.475 3.750 0.006 5.231
78 1.471 3.769 0.005 5.245
79 1.485 3.629 0.002 5.116
80 1.499 3.582 0.001 5.083
--------------------------------------------------
tot 61.78 110.26 4.97 177.01
total amount of memory used by VASP MPI-rank0 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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): 883.154
User time (sec): 880.862
System time (sec): 2.292
Elapsed time (sec): 883.193
Maximum memory used (kb): 1609064.
Average memory used (kb): N/A
Minor page faults: 203521
Major page faults: 0
Voluntary context switches: 9322