./iterations/neb0_image07_iter5_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 08:55:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.438- 51 1.64 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.656 0.521- 76 1.58 43 1.66 78 1.68 74 1.71 80 1.91
12 0.850 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 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.38 37 2.39
17 0.103 0.542 0.821- 48 1.55 16 2.38 36 2.39 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.539 0.435- 43 1.65 6 2.36 27 2.36 38 2.37
27 0.606 0.542 0.313- 52 1.68 26 2.36 5 2.37 30 2.39
28 0.353 0.459 0.068- 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 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.68 28 2.35 37 2.38 17 2.39
37 0.600 0.541 0.820- 56 1.65 36 2.38 40 2.38 16 2.39
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.661 0.742- 75 1.59 77 1.59 56 1.64 74 1.70
43 0.329 0.590 0.528- 26 1.65 11 1.66
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.111 0.600 0.775- 63 1.00 17 1.55
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.867 0.592 0.535- 66 0.98 5 1.64
52 0.617 0.591 0.208- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.594 0.597 0.743- 42 1.64 37 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.085 0.628 0.711- 48 1.00
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.533- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.445 0.747 0.646- 79 1.12
74 0.458 0.687 0.636- 42 1.70 11 1.71
75 0.794 0.679 0.722- 42 1.59
76 0.302 0.682 0.392- 11 1.58
77 0.545 0.680 0.877- 42 1.59
78 0.143 0.665 0.575- 11 1.68
79 0.434 0.790 0.663- 73 1.12
80 0.554 0.693 0.482- 11 1.91
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)
0.849144110 0.307741550 0.062567220
0.849765630 0.385308460 0.444316020
0.099049010 0.307496000 0.192509990
0.099358680 0.383471830 0.317717560
0.858940340 0.542463110 0.438337520
0.103035940 0.537555070 0.305525000
0.847309780 0.458946070 0.066406470
0.845519140 0.229834990 0.442166150
0.099209610 0.458547490 0.192127680
0.095322860 0.229079280 0.313797700
0.345835480 0.655630150 0.520544290
0.849691660 0.308129820 0.564923940
0.849377470 0.384423350 0.938916530
0.099354240 0.309208430 0.694473500
0.100350370 0.387738830 0.812943250
0.852226180 0.537435860 0.950199530
0.102809490 0.542242640 0.821219870
0.851170470 0.464349170 0.560753980
0.845504480 0.229073960 0.942537990
0.100809910 0.466040290 0.690883090
0.095657190 0.230205980 0.814979720
0.349175280 0.307762520 0.062706790
0.349937930 0.384672070 0.443602540
0.599245850 0.307927150 0.192487150
0.600243410 0.384004940 0.317792360
0.350586320 0.539374090 0.434757930
0.606044720 0.541848510 0.312734680
0.353209510 0.458713310 0.068348250
0.345208700 0.229496860 0.442060380
0.601609850 0.461074270 0.198901460
0.595401900 0.229471820 0.313943220
0.348750740 0.307711780 0.564746250
0.350908700 0.384531550 0.939458810
0.599111820 0.308488590 0.693424010
0.600065210 0.386558110 0.812041580
0.352766200 0.537025040 0.952600190
0.600097700 0.540920650 0.820164200
0.350935110 0.463107730 0.561237080
0.345624430 0.229099960 0.942698610
0.601082690 0.464748040 0.690837000
0.595501610 0.229831450 0.814772550
0.597014950 0.661348700 0.742074120
0.329279780 0.590480640 0.528355650
0.112841010 0.589674390 0.209346270
0.334461850 0.177993560 0.540548790
0.084226160 0.177341630 0.215974740
0.362933440 0.589469790 0.046650010
0.111247920 0.600174540 0.775084580
0.334474150 0.177573540 0.041059550
0.084673000 0.179580430 0.714105660
0.866669670 0.592292850 0.535211180
0.617204380 0.590688460 0.208249440
0.834255940 0.178457720 0.540990280
0.584632070 0.177806120 0.215895300
0.861991620 0.590070540 0.043873550
0.594361750 0.596706850 0.742505110
0.834520840 0.177557370 0.040922110
0.584397450 0.179008500 0.714456230
0.012811550 0.594122830 0.149500170
0.933436250 0.175184050 0.601185750
0.183193640 0.173806790 0.155827940
0.262881960 0.593966560 0.106885090
0.084557710 0.627578520 0.710810230
0.933455170 0.173987030 0.101116370
0.184115320 0.175832860 0.654243360
0.950843590 0.621410980 0.532611190
0.514727540 0.595117570 0.150443270
0.433448840 0.174669270 0.600847040
0.683596820 0.174214170 0.155746670
0.763046740 0.594029110 0.105460090
0.433491290 0.174070350 0.101192570
0.683705550 0.175533550 0.654388100
0.445030440 0.746911410 0.645633870
0.457964460 0.687073770 0.636060280
0.793813340 0.678765440 0.721645510
0.302232530 0.681890730 0.391691490
0.545034580 0.680421880 0.876893800
0.142639570 0.664698940 0.574934930
0.433943330 0.790374420 0.663037830
0.553936760 0.693257700 0.481631150
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)
0.84914411 0.30774155 0.06256722
0.84976563 0.38530846 0.44431602
0.09904901 0.30749600 0.19250999
0.09935868 0.38347183 0.31771756
0.85894034 0.54246311 0.43833752
0.10303594 0.53755507 0.30552500
0.84730978 0.45894607 0.06640647
0.84551914 0.22983499 0.44216615
0.09920961 0.45854749 0.19212768
0.09532286 0.22907928 0.31379770
0.34583548 0.65563015 0.52054429
0.84969166 0.30812982 0.56492394
0.84937747 0.38442335 0.93891653
0.09935424 0.30920843 0.69447350
0.10035037 0.38773883 0.81294325
0.85222618 0.53743586 0.95019953
0.10280949 0.54224264 0.82121987
0.85117047 0.46434917 0.56075398
0.84550448 0.22907396 0.94253799
0.10080991 0.46604029 0.69088309
0.09565719 0.23020598 0.81497972
0.34917528 0.30776252 0.06270679
0.34993793 0.38467207 0.44360254
0.59924585 0.30792715 0.19248715
0.60024341 0.38400494 0.31779236
0.35058632 0.53937409 0.43475793
0.60604472 0.54184851 0.31273468
0.35320951 0.45871331 0.06834825
0.34520870 0.22949686 0.44206038
0.60160985 0.46107427 0.19890146
0.59540190 0.22947182 0.31394322
0.34875074 0.30771178 0.56474625
0.35090870 0.38453155 0.93945881
0.59911182 0.30848859 0.69342401
0.60006521 0.38655811 0.81204158
0.35276620 0.53702504 0.95260019
0.60009770 0.54092065 0.82016420
0.35093511 0.46310773 0.56123708
0.34562443 0.22909996 0.94269861
0.60108269 0.46474804 0.69083700
0.59550161 0.22983145 0.81477255
0.59701495 0.66134870 0.74207412
0.32927978 0.59048064 0.52835565
0.11284101 0.58967439 0.20934627
0.33446185 0.17799356 0.54054879
0.08422616 0.17734163 0.21597474
0.36293344 0.58946979 0.04665001
0.11124792 0.60017454 0.77508458
0.33447415 0.17757354 0.04105955
0.08467300 0.17958043 0.71410566
0.86666967 0.59229285 0.53521118
0.61720438 0.59068846 0.20824944
0.83425594 0.17845772 0.54099028
0.58463207 0.17780612 0.21589530
0.86199162 0.59007054 0.04387355
0.59436175 0.59670685 0.74250511
0.83452084 0.17755737 0.04092211
0.58439745 0.17900850 0.71445623
0.01281155 0.59412283 0.14950017
0.93343625 0.17518405 0.60118575
0.18319364 0.17380679 0.15582794
0.26288196 0.59396656 0.10688509
0.08455771 0.62757852 0.71081023
0.93345517 0.17398703 0.10111637
0.18411532 0.17583286 0.65424336
0.95084359 0.62141098 0.53261119
0.51472754 0.59511757 0.15044327
0.43344884 0.17466927 0.60084704
0.68359682 0.17421417 0.15574667
0.76304674 0.59402911 0.10546009
0.43349129 0.17407035 0.10119257
0.68370555 0.17553355 0.65438810
0.44503044 0.74691141 0.64563387
0.45796446 0.68707377 0.63606028
0.79381334 0.67876544 0.72164551
0.30223253 0.68189073 0.39169149
0.54503458 0.68042188 0.87689380
0.14263957 0.66469894 0.57493493
0.43394333 0.79037442 0.66303783
0.55393676 0.69325770 0.48163115
position of ions in cartesian coordinates (Angst):
6.50707623 7.79392404 0.67805723
6.51183900 9.75839912 4.81516823
0.75902247 7.78770520 2.08628081
0.76139550 9.71188426 3.44318780
6.58214572 13.73852922 4.75037767
0.78957471 13.61422721 3.31105386
6.49301958 11.62335996 0.71966418
6.47929772 5.82084692 4.79186953
0.76025316 11.61326544 2.08213762
0.73046861 5.80170766 3.40070726
2.65017187 16.60462030 5.64127381
6.51127216 7.80375745 6.12222762
6.50886449 9.73598265 10.17528255
0.76136148 7.83107454 7.52618988
0.76899492 9.81995116 8.81007737
6.53069444 13.61120808 10.29755936
0.78783940 13.73294555 8.89977325
6.52260443 11.76019995 6.07703668
6.47918538 5.80157293 10.21452926
0.77251642 11.80302959 7.48727968
0.73303061 5.83024269 8.83214712
2.67576509 7.79445513 0.67956979
2.68160935 9.74228178 4.80743606
4.59208087 7.79862459 2.08603329
4.59972528 9.72538591 3.44399843
2.68657803 13.66029608 4.71158472
4.64418129 13.72296373 3.38918704
2.70667980 11.61746503 0.74070776
2.64536879 5.81228338 4.79072327
4.61019644 11.67725918 2.15554684
4.56262430 5.81164921 3.40228430
2.67251180 7.79317008 6.12030195
2.68904846 9.73872294 10.18115938
4.59105379 7.81284373 7.51481629
4.59835971 9.79004801 8.80030573
2.70328267 13.60080357 10.32357594
4.59860868 13.69946457 8.88833268
2.68925084 11.72875899 6.08227216
2.64855457 5.80223141 10.21626994
4.60615676 11.77030181 7.48678019
4.56338839 5.82075727 8.82990197
4.57498526 16.74944945 8.04205018
2.52330388 14.95463078 5.72592755
0.86471194 14.93421154 2.26873996
2.56301460 4.50790050 5.85806778
0.64543349 4.49138959 2.34057441
2.78119524 14.92902980 0.50555829
0.85250394 15.20014043 8.39979312
2.56310886 4.49726299 0.44497302
0.64885767 4.54808989 7.73894870
6.64137635 15.00052718 5.80022271
4.72969888 14.95989408 2.25685333
6.39298669 4.51965591 5.86285232
4.48009402 4.50315336 2.33971350
6.60552798 14.94424451 0.47546907
4.55465353 15.11231702 8.04672093
6.39501665 4.49685346 0.44348355
4.47829610 4.53360507 7.74274792
0.09817619 15.04687362 1.62017221
7.15301533 4.43674629 6.51520628
1.40383118 4.40186552 1.68874790
2.01449075 15.04291589 1.15834151
0.64797419 15.89417911 7.70323527
7.15316031 4.40643032 1.09582439
1.41089411 4.45317818 7.09020540
7.28640951 15.73797876 5.77204594
3.94440861 15.07206660 1.63039283
3.32156181 4.42370887 6.51153559
5.23847079 4.41218291 1.68786716
5.84730347 15.04450005 1.14289841
3.32188710 4.40854050 1.09665019
5.23930400 4.44559779 7.09177398
3.41031276 18.91642775 6.99690211
3.50942745 17.40096771 6.89315063
6.08307101 17.19054929 7.82066002
2.31603810 17.26970101 4.24486252
4.17665449 17.23250062 9.50312610
1.09306129 16.83429829 6.23071932
3.32535113 20.01718064 7.18551335
4.24487279 17.55758316 5.21956200
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2106568E+04 (-0.1160279E+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 = 23707.09449156
-Hartree energ DENC = -37881.69642752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42456488
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00038097
eigenvalues EBANDS = -529.34160196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2106.56799888 eV
energy without entropy = 2106.56837984 energy(sigma->0) = 2106.56812586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2243538E+04 (-0.2155034E+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 = 23707.09449156
-Hartree energ DENC = -37881.69642752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42456488
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01221537
eigenvalues EBANDS = -2772.89199634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.96979916 eV
energy without entropy = -136.98201454 energy(sigma->0) = -136.97387095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3262906E+03 (-0.3211650E+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 = 23707.09449156
-Hartree energ DENC = -37881.69642752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42456488
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01936916
eigenvalues EBANDS = -3099.15102369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.26041104 eV
energy without entropy = -463.24104189 energy(sigma->0) = -463.25395466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1293985E+02 (-0.1288942E+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 = 23707.09449156
-Hartree energ DENC = -37881.69642752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42456488
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01910742
eigenvalues EBANDS = -3112.09113316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.20025877 eV
energy without entropy = -476.18115135 energy(sigma->0) = -476.19388963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4814805E+00 (-0.4812070E+00)
number of electron 325.9999914 magnetization
augmentation part 12.2501864 magnetization
Broyden mixing:
rms(total) = 0.43140E+01 rms(broyden)= 0.43107E+01
rms(prec ) = 0.45041E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -37881.69642752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42456488
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01910431
eigenvalues EBANDS = -3112.57261675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.68173925 eV
energy without entropy = -476.66263494 energy(sigma->0) = -476.67537115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2921605E+02 (-0.1475082E+02)
number of electron 325.9999900 magnetization
augmentation part 9.3573914 magnetization
Broyden mixing:
rms(total) = 0.27343E+01 rms(broyden)= 0.27315E+01
rms(prec ) = 0.27876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8985
0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38287.22317025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.95857864
PAW double counting = 19966.82565451 -19298.05054270
entropy T*S EENTRO = 0.01701673
eigenvalues EBANDS = -2697.96959209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.46568941 eV
energy without entropy = -447.48270614 energy(sigma->0) = -447.47136165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2803525E+01 (-0.2438101E+01)
number of electron 325.9999919 magnetization
augmentation part 8.9583092 magnetization
Broyden mixing:
rms(total) = 0.12287E+01 rms(broyden)= 0.12282E+01
rms(prec ) = 0.12557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
1.0712 1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38326.45738517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.57779801
PAW double counting = 26960.31300224 -26291.25931446
entropy T*S EENTRO = -0.04918003
eigenvalues EBANDS = -2659.76345119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66216483 eV
energy without entropy = -444.61298480 energy(sigma->0) = -444.64577149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3443274E+00 (-0.4435083E+00)
number of electron 325.9999904 magnetization
augmentation part 9.0504112 magnetization
Broyden mixing:
rms(total) = 0.66532E+00 rms(broyden)= 0.66398E+00
rms(prec ) = 0.69899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
1.6647 1.0725 0.7586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38335.71427003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.82150749
PAW double counting = 31108.97379425 -30439.52008235
entropy T*S EENTRO = -0.01314669
eigenvalues EBANDS = -2652.84200586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31783742 eV
energy without entropy = -444.30469073 energy(sigma->0) = -444.31345519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1185047E+01 (-0.1460888E+01)
number of electron 325.9999933 magnetization
augmentation part 9.5483334 magnetization
Broyden mixing:
rms(total) = 0.88353E+00 rms(broyden)= 0.87678E+00
rms(prec ) = 0.99569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
2.2762 0.9465 0.9465 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38359.53227343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.87731838
PAW double counting = 33335.94292362 -32666.31262002
entropy T*S EENTRO = -0.01483961
eigenvalues EBANDS = -2632.43975885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50288414 eV
energy without entropy = -445.48804453 energy(sigma->0) = -445.49793760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) : 0.1384238E+01 (-0.1320966E+00)
number of electron 325.9999909 magnetization
augmentation part 9.1755313 magnetization
Broyden mixing:
rms(total) = 0.28889E+00 rms(broyden)= 0.27701E+00
rms(prec ) = 0.31343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.4259 0.9985 0.9985 0.7945 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38384.65444796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34912954
PAW double counting = 35014.34142196 -34344.98492799
entropy T*S EENTRO = -0.02110095
eigenvalues EBANDS = -2608.12508607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11864571 eV
energy without entropy = -444.09754476 energy(sigma->0) = -444.11161206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1315336E-01 (-0.8155987E-01)
number of electron 325.9999916 magnetization
augmentation part 9.2048175 magnetization
Broyden mixing:
rms(total) = 0.89287E-01 rms(broyden)= 0.88307E-01
rms(prec ) = 0.98784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
2.3833 1.0227 0.9575 0.9575 0.6397 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38393.15953136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02534623
PAW double counting = 35369.23475196 -34699.93145393
entropy T*S EENTRO = -0.05150976
eigenvalues EBANDS = -2600.22576798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13179907 eV
energy without entropy = -444.08028931 energy(sigma->0) = -444.11462915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2624180E-03 (-0.7306229E-02)
number of electron 325.9999913 magnetization
augmentation part 9.1769278 magnetization
Broyden mixing:
rms(total) = 0.85487E-01 rms(broyden)= 0.85211E-01
rms(prec ) = 0.91465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.2935 1.8657 0.8737 0.8737 0.7760 0.7760 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38391.28444655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01293922
PAW double counting = 35250.94468913 -34581.57211855
entropy T*S EENTRO = -0.04007438
eigenvalues EBANDS = -2602.16941612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13206149 eV
energy without entropy = -444.09198711 energy(sigma->0) = -444.11870336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.7724526E-02 (-0.5105736E-02)
number of electron 325.9999916 magnetization
augmentation part 9.2177321 magnetization
Broyden mixing:
rms(total) = 0.86139E-01 rms(broyden)= 0.85365E-01
rms(prec ) = 0.99011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
2.5906 2.5906 0.9436 0.9436 0.7801 0.7000 0.7000 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38391.32049404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06076787
PAW double counting = 35101.93153064 -34432.48587762
entropy T*S EENTRO = -0.05344031
eigenvalues EBANDS = -2602.24863831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13978601 eV
energy without entropy = -444.08634570 energy(sigma->0) = -444.12197257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4496010E-03 (-0.4374031E-02)
number of electron 325.9999913 magnetization
augmentation part 9.1764167 magnetization
Broyden mixing:
rms(total) = 0.64347E-01 rms(broyden)= 0.63133E-01
rms(prec ) = 0.72342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
2.5530 2.5530 0.9402 0.9402 0.8529 0.7860 0.7860 0.2945 0.5538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38389.98011024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09779262
PAW double counting = 34958.51356616 -34289.01752191
entropy T*S EENTRO = -0.03615318
eigenvalues EBANDS = -2603.69417483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14023561 eV
energy without entropy = -444.10408243 energy(sigma->0) = -444.12818455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1601176E-02 (-0.6676763E-03)
number of electron 325.9999914 magnetization
augmentation part 9.1978225 magnetization
Broyden mixing:
rms(total) = 0.11844E-01 rms(broyden)= 0.11321E-01
rms(prec ) = 0.14860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
2.6064 2.6064 0.9584 0.9584 0.8708 0.8708 0.8730 0.7114 0.5786 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38390.02854288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11474037
PAW double counting = 34961.59348059 -34292.09010599
entropy T*S EENTRO = -0.04470232
eigenvalues EBANDS = -2603.65986998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13863444 eV
energy without entropy = -444.09393212 energy(sigma->0) = -444.12373366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2340069E-02 (-0.1854224E-03)
number of electron 325.9999914 magnetization
augmentation part 9.1993552 magnetization
Broyden mixing:
rms(total) = 0.94024E-02 rms(broyden)= 0.93977E-02
rms(prec ) = 0.12450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
2.7464 2.4066 1.2770 1.0223 1.0223 0.9165 0.9165 0.7600 0.7600 0.2945
0.5491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38389.74560654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13697366
PAW double counting = 34947.07231979 -34277.56317499
entropy T*S EENTRO = -0.04416766
eigenvalues EBANDS = -2603.97368454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14097451 eV
energy without entropy = -444.09680684 energy(sigma->0) = -444.12625195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1835704E-02 (-0.4938459E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1994759 magnetization
Broyden mixing:
rms(total) = 0.53076E-02 rms(broyden)= 0.52897E-02
rms(prec ) = 0.79021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.7804 2.3717 2.3717 1.0118 1.0118 0.9829 0.9829 0.8500 0.7710 0.7710
0.2945 0.5568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38389.49885107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15848002
PAW double counting = 34948.90273048 -34279.40050107
entropy T*S EENTRO = -0.04464688
eigenvalues EBANDS = -2604.23638746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14281021 eV
energy without entropy = -444.09816333 energy(sigma->0) = -444.12792792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2831199E-02 (-0.5799840E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1996607 magnetization
Broyden mixing:
rms(total) = 0.38926E-02 rms(broyden)= 0.38910E-02
rms(prec ) = 0.53858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
3.5851 2.3697 2.3697 1.0178 1.0178 1.0538 0.9835 0.9835 0.2945 0.7636
0.7636 0.8623 0.5552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38388.83870338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16434730
PAW double counting = 34943.92243138 -34274.42576349
entropy T*S EENTRO = -0.04450188
eigenvalues EBANDS = -2604.89981710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14564141 eV
energy without entropy = -444.10113953 energy(sigma->0) = -444.13080745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2020592E-02 (-0.5885142E-04)
number of electron 325.9999914 magnetization
augmentation part 9.2029861 magnetization
Broyden mixing:
rms(total) = 0.62911E-02 rms(broyden)= 0.62442E-02
rms(prec ) = 0.72290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
3.4962 2.3437 2.3437 1.0060 1.0060 1.1036 1.1036 0.8927 0.8927 0.7591
0.7591 0.2945 0.5455 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38388.19287110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15986922
PAW double counting = 34929.41988333 -34259.91930388
entropy T*S EENTRO = -0.04534714
eigenvalues EBANDS = -2605.54625820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14766200 eV
energy without entropy = -444.10231487 energy(sigma->0) = -444.13254629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3050578E-03 (-0.9495847E-05)
number of electron 325.9999914 magnetization
augmentation part 9.2018260 magnetization
Broyden mixing:
rms(total) = 0.26718E-02 rms(broyden)= 0.26457E-02
rms(prec ) = 0.31980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
4.2263 2.3846 2.2916 1.5928 1.0618 1.0618 1.0588 1.0588 0.8869 0.8869
0.2945 0.8000 0.7320 0.7320 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38388.08732620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15969787
PAW double counting = 34935.00958864 -34265.50920111
entropy T*S EENTRO = -0.04470432
eigenvalues EBANDS = -2605.65238771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14796706 eV
energy without entropy = -444.10326274 energy(sigma->0) = -444.13306562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1024326E-02 (-0.1692007E-04)
number of electron 325.9999914 magnetization
augmentation part 9.2027164 magnetization
Broyden mixing:
rms(total) = 0.51129E-02 rms(broyden)= 0.51006E-02
rms(prec ) = 0.58480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
5.5916 2.7450 2.4679 1.5792 1.4977 0.9848 0.9848 0.2945 1.0335 0.9083
0.9083 0.7731 0.7731 0.5533 0.6804 0.6804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38387.72771662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16011597
PAW double counting = 34943.37587267 -34273.87582920
entropy T*S EENTRO = -0.04522996
eigenvalues EBANDS = -2606.01257001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14899139 eV
energy without entropy = -444.10376142 energy(sigma->0) = -444.13391473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3996033E-03 (-0.7179048E-05)
number of electron 325.9999914 magnetization
augmentation part 9.2009245 magnetization
Broyden mixing:
rms(total) = 0.11215E-02 rms(broyden)= 0.10382E-02
rms(prec ) = 0.11758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
6.2205 2.8864 2.4462 1.9689 1.1433 1.1433 0.9632 0.9632 0.2945 0.8992
0.8992 0.8593 0.8593 0.5535 0.7106 0.7106 0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38387.49475314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15931034
PAW double counting = 34949.21359564 -34279.71520534
entropy T*S EENTRO = -0.04462672
eigenvalues EBANDS = -2606.24407754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14939099 eV
energy without entropy = -444.10476427 energy(sigma->0) = -444.13451542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1323269E-03 (-0.1977010E-05)
number of electron 325.9999914 magnetization
augmentation part 9.2007283 magnetization
Broyden mixing:
rms(total) = 0.75158E-03 rms(broyden)= 0.74401E-03
rms(prec ) = 0.85011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
6.6803 2.9639 2.3293 2.3293 1.2350 1.2350 1.0037 1.0037 1.1213 0.2945
0.9533 0.9533 0.7761 0.7761 0.5534 0.7115 0.7115 0.6833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38387.37974738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15694273
PAW double counting = 34949.50696847 -34280.00887292
entropy T*S EENTRO = -0.04461244
eigenvalues EBANDS = -2606.35656755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14952332 eV
energy without entropy = -444.10491088 energy(sigma->0) = -444.13465250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.9246155E-04 (-0.1911804E-05)
number of electron 325.9999914 magnetization
augmentation part 9.2008113 magnetization
Broyden mixing:
rms(total) = 0.10925E-02 rms(broyden)= 0.10897E-02
rms(prec ) = 0.12349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
7.0544 2.8804 2.3710 2.3710 1.2423 1.1358 1.1358 1.0242 1.0242 0.2945
0.9451 0.9451 0.8636 0.8636 0.7472 0.7472 0.7850 0.5529 0.6679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38387.26672831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15431900
PAW double counting = 34946.88033492 -34277.38201875
entropy T*S EENTRO = -0.04455338
eigenvalues EBANDS = -2606.46733502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14961578 eV
energy without entropy = -444.10506240 energy(sigma->0) = -444.13476465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.3218160E-04 (-0.2997726E-06)
number of electron 325.9999914 magnetization
augmentation part 9.2008728 magnetization
Broyden mixing:
rms(total) = 0.75432E-03 rms(broyden)= 0.75414E-03
rms(prec ) = 0.85852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
7.3250 2.7488 2.6456 2.6456 1.8789 1.1581 1.1581 1.2173 0.2945 0.9622
0.9622 0.9409 0.9409 0.9072 0.8105 0.8105 0.7400 0.7400 0.5531 0.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38387.24015034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15512904
PAW double counting = 34946.75919940 -34277.26095061
entropy T*S EENTRO = -0.04459317
eigenvalues EBANDS = -2606.49464804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14964796 eV
energy without entropy = -444.10505478 energy(sigma->0) = -444.13478357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4425042E-04 (-0.6939792E-06)
number of electron 325.9999914 magnetization
augmentation part 9.2010369 magnetization
Broyden mixing:
rms(total) = 0.31360E-03 rms(broyden)= 0.30175E-03
rms(prec ) = 0.34616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
7.4387 3.1141 2.6486 2.1761 2.1761 1.0806 1.0806 0.2945 1.1273 1.1273
0.9469 0.9469 0.9493 0.9493 0.8365 0.8365 0.8743 0.7423 0.7423 0.5531
0.6755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38387.18413948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15531149
PAW double counting = 34946.96298318 -34277.46460118
entropy T*S EENTRO = -0.04470021
eigenvalues EBANDS = -2606.55091178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14969221 eV
energy without entropy = -444.10499200 energy(sigma->0) = -444.13479214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9880194E-05 (-0.1212887E-06)
number of electron 325.9999914 magnetization
augmentation part 9.2010369 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23707.09449156
-Hartree energ DENC = -38387.16228907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15505292
PAW double counting = 34947.30518458 -34277.80690455
entropy T*S EENTRO = -0.04467890
eigenvalues EBANDS = -2606.57243283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14970209 eV
energy without entropy = -444.10502319 energy(sigma->0) = -444.13480912
--------------------------------------------------------------------------------------------------------
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)
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6 -89.8690 7 -89.6106 8 -90.0707 9 -89.6171 10 -90.0634
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26 -90.0294 27 -89.9774 28 -89.6068 29 -90.0744 30 -89.6527
31 -90.0681 32 -89.7023 33 -89.7578 34 -89.7108 35 -89.8017
36 -89.9243 37 -90.1515 38 -89.7720 39 -90.0568 40 -89.7986
41 -90.0701 42 -90.7054 43 -76.8648 44 -76.7204 45 -76.8583
46 -76.8572 47 -76.6660 48 -76.6400 49 -76.8582 50 -76.8622
51 -76.4826 52 -76.8008 53 -76.8520 54 -76.8586 55 -76.6779
56 -76.7790 57 -76.8598 58 -76.8544 59 -39.9143 60 -40.1668
61 -40.1946 62 -39.8184 63 -40.1392 64 -40.1916 65 -40.1675
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71 -40.1931 72 -40.1616 73 -36.6855 74 -69.5606 75 -80.9111
76 -80.2900 77 -80.8178 78 -80.5833 79 -77.3984 80 -80.3637
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29780.88557-35406.40045 29332.54366 173.93231 -54.35399 38.38090
Hartree 34201.65335-29058.79575 33244.15220 86.59581 -15.07950 41.83669
E(xc) -1328.44147 -1329.95834 -1327.69331 0.34814 -0.09389 -0.21789
Local -68249.43361 60198.74728-66793.70422 -256.87913 60.78663 -89.95520
n-local 891.36214 911.01093 911.27142 -0.09448 -1.57270 2.90539
augment -22.22717 -20.51938 -25.16481 -0.37879 0.63980 1.36848
Kinetic 4581.10884 4541.21959 4499.76497 -4.81102 9.50000 5.82746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5356784 -20.1394640 -14.2734398 -1.2871483 -0.1736421 0.1458264
in kB -0.4080569 -15.3413816 -10.8728955 -0.9804945 -0.1322731 0.1110843
external PRESSURE = -8.8741113 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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.256E+03 -.805E+03 0.270E+03 0.274E+03 0.820E+03 -.283E+03 -.167E+02 -.154E+02 0.120E+02 0.543E-03 0.184E-03 -.173E-02
-----------------------------------------------------------------------------------------------
-.102E+03 0.603E+02 0.384E+02 -.114E-12 -.273E-11 0.568E-13 0.102E+03 -.603E+02 -.383E+02 -.201E-02 -.134E-01 -.202E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50708 7.79392 0.67806 0.002266 0.001275 0.028990
6.51184 9.75840 4.81517 -0.002444 0.002785 0.009340
0.75902 7.78771 2.08628 0.003834 -0.000282 -0.023246
0.76140 9.71188 3.44319 -0.007930 0.008544 -0.009411
6.58215 13.73853 4.75038 0.042931 -0.185909 -0.250368
0.78957 13.61423 3.31105 -0.025111 -0.010607 0.098943
6.49302 11.62336 0.71966 -0.004304 0.042794 0.006125
6.47930 5.82085 4.79187 -0.000303 -0.002496 -0.020726
0.76025 11.61327 2.08214 0.009888 0.003338 -0.011801
0.73047 5.80171 3.40071 -0.000879 -0.002251 0.019423
2.65017 16.60462 5.64127 -1.134598 1.167375 0.300133
6.51127 7.80376 6.12223 0.004928 -0.006180 0.022856
6.50886 9.73598 10.17528 -0.007431 0.009395 0.007238
0.76136 7.83107 7.52619 0.003902 0.004214 -0.024031
0.76899 9.81995 8.81008 0.000703 -0.005355 -0.004377
6.53069 13.61121 10.29756 -0.035468 -0.082180 -0.109548
0.78784 13.73295 8.89977 -0.131643 -2.088622 0.964824
6.52260 11.76020 6.07704 -0.004064 -0.024309 0.007976
6.47919 5.80157 10.21453 0.005261 -0.004593 -0.014105
0.77252 11.80303 7.48728 -0.019318 -0.008950 -0.018287
0.73303 5.83024 8.83215 0.001461 -0.004271 0.012991
2.67577 7.79446 0.67957 0.003752 0.002273 0.030613
2.68161 9.74228 4.80744 0.001116 0.013802 -0.020232
4.59208 7.79862 2.08603 0.000638 0.010502 -0.029303
4.59973 9.72539 3.44400 0.007101 0.015414 0.005238
2.68658 13.66030 4.71158 0.004222 -0.246787 -0.373833
4.64418 13.72296 3.38919 0.080797 -0.267036 -0.003092
2.70668 11.61747 0.74071 0.009042 0.042754 0.010959
2.64537 5.81228 4.79072 0.003856 -0.002391 -0.029861
4.61020 11.67726 2.15555 -0.015729 -0.040680 -0.001338
4.56262 5.81165 3.40228 0.005284 -0.005760 0.026451
2.67251 7.79317 6.12030 0.001415 0.011079 0.035001
2.68905 9.73872 10.18116 0.000954 0.005584 0.007233
4.59105 7.81284 7.51482 0.007055 0.001304 -0.027512
4.59836 9.79005 8.80031 -0.006145 0.008671 0.019662
2.70328 13.60080 10.32358 -0.044676 -0.065243 -0.121610
4.59861 13.69946 8.88833 0.028131 -0.101811 0.222593
2.68925 11.72876 6.08227 0.021528 -0.011488 0.054098
2.64855 5.80223 10.21627 0.003310 -0.007977 -0.016381
4.60616 11.77030 7.48678 0.000841 0.016778 -0.013126
4.56339 5.82076 8.82990 0.001674 -0.003732 0.015993
4.57499 16.74945 8.04205 0.594746 -0.441295 0.567066
2.52330 14.95463 5.72593 1.043602 0.677453 -0.356425
0.86471 14.93421 2.26874 0.021979 0.006919 0.035687
2.56301 4.50790 5.85807 0.001057 0.003513 0.001622
0.64543 4.49139 2.34057 -0.001834 -0.001825 -0.003034
2.78120 14.92903 0.50556 0.051196 0.026481 0.002587
0.85250 15.20014 8.39979 0.018787 3.162708 -1.513085
2.56311 4.49726 0.44497 -0.002198 -0.003694 0.002699
0.64886 4.54809 7.73895 -0.002733 -0.000574 -0.006242
6.64138 15.00053 5.80022 -0.127340 0.144568 0.193119
4.72970 14.95989 2.25685 -0.068695 0.147487 0.186453
6.39299 4.51966 5.86285 -0.000125 -0.001068 0.000092
4.48009 4.50315 2.33971 -0.000807 0.000821 -0.002094
6.60553 14.94424 0.47547 0.028124 0.019529 -0.010886
4.55465 15.11232 8.04672 -0.095689 -0.013589 -0.084341
6.39502 4.49685 0.44348 -0.001883 -0.001356 0.002384
4.47830 4.53361 7.74275 -0.001315 -0.003000 -0.004453
0.09818 15.04687 1.62017 -0.011388 -0.019762 0.000179
7.15302 4.43675 6.51521 0.002900 0.002075 -0.000136
1.40383 4.40187 1.68875 0.003738 0.001114 -0.000819
2.01449 15.04292 1.15834 -0.017642 -0.016684 -0.011083
0.64797 15.89418 7.70324 0.275404 -0.900659 0.626577
7.15316 4.40643 1.09582 0.003145 -0.000356 -0.001518
1.41089 4.45318 7.09021 0.002096 -0.000054 0.000782
7.28641 15.73798 5.77205 0.035458 0.039403 -0.182703
3.94441 15.07207 1.63039 -0.041170 -0.029712 -0.035401
3.32156 4.42371 6.51154 0.006056 0.001147 -0.000604
5.23847 4.41218 1.68787 0.002434 0.001514 -0.000559
5.84730 15.04450 1.14290 0.009053 -0.003645 -0.028607
3.32189 4.40854 1.09665 0.000850 0.002411 0.000114
5.23930 4.44560 7.09177 0.003824 -0.001921 -0.000815
3.41031 18.91643 6.99690 -0.418200 2.868156 0.634423
3.50943 17.40097 6.89315 -0.559485 0.261672 1.330612
6.08307 17.19055 7.82066 0.179353 0.170450 -0.157474
2.31604 17.26970 4.24486 -1.125807 -0.539807 -1.358619
4.17665 17.23250 9.50313 -0.166376 0.110252 0.078623
1.09306 16.83430 6.23072 -0.378464 0.015704 0.383812
3.32535 20.01718 7.18551 0.283491 -3.026444 -0.538117
4.24487 17.55758 5.21956 1.638013 -0.846903 -0.534309
-----------------------------------------------------------------------------------
total drift: 0.050260 -0.013516 0.091258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1497020897 eV
energy without entropy= -444.1050231904 energy(sigma->0) = -444.13480912
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.925 0.170 1.798
6 0.709 0.929 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.611 0.919 0.475 2.004
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.715 0.914 0.151 1.780
17 0.706 0.943 0.222 1.871
18 0.726 0.919 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.916 0.054 1.697
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.925 0.166 1.797
27 0.709 0.917 0.151 1.777
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.727 0.928 0.058 1.713
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.714 0.916 0.152 1.781
37 0.706 0.904 0.166 1.775
38 0.725 0.924 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.631 0.969 0.498 2.099
43 1.245 2.951 0.006 4.202
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.231 2.998 0.007 4.236
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.241 2.953 0.009 4.204
52 1.246 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.973 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.133 0.005 0.000 0.138
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.107 0.004 0.000 0.111
74 1.025 2.053 0.009 3.088
75 1.474 3.754 0.006 5.234
76 1.476 3.762 0.006 5.244
77 1.475 3.748 0.006 5.229
78 1.470 3.757 0.004 5.231
79 1.474 3.693 0.004 5.170
80 1.497 3.640 0.004 5.141
--------------------------------------------------
tot 61.79 110.42 5.08 177.28
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 780.439
User time (sec): 778.635
System time (sec): 1.804
Elapsed time (sec): 780.583
Maximum memory used (kb): 1579576.
Average memory used (kb): N/A
Minor page faults: 169080
Major page faults: 0
Voluntary context switches: 8600