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 2024.09.12 19:16:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
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 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.034 0.471 0.081- 3 2.30 12 2.60 18 2.64
2 0.026 0.556 0.440- 43 1.41 11 2.53 4 2.57
3 0.297 0.462 0.181- 4 2.28 1 2.30 20 2.38 10 2.41
4 0.279 0.539 0.289- 44 1.65 21 2.08 3 2.28 2 2.57
5 0.001 0.238 0.433- 49 1.49 25 2.29 6 2.29 16 2.33
6 0.251 0.238 0.318- 50 1.51 24 2.29 5 2.29 8 2.33
7 0.001 0.311 0.064- 8 2.34 27 2.34 18 2.37
8 0.251 0.311 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.001 0.387 0.437- 10 2.34 29 2.34 16 2.37 11 2.53
10 0.251 0.387 0.314- 9 2.34 28 2.34 8 2.37 3 2.41
11 0.035 0.471 0.562- 32 2.36 13 2.42 2 2.53 9 2.53
12 0.025 0.563 0.974- 45 1.32 33 2.36 14 2.40 1 2.60
13 0.274 0.469 0.708- 19 2.37 11 2.42 14 2.52 30 2.65
14 0.250 0.555 0.821- 41 1.38 31 2.39 12 2.40 13 2.52
15 0.251 0.238 0.818- 51 1.58 34 2.29 17 2.33
16 0.001 0.311 0.564- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.251 0.311 0.687- 15 2.33 16 2.34 19 2.37
18 0.001 0.387 0.937- 19 2.34 38 2.34 7 2.37 1 2.64
19 0.251 0.387 0.814- 18 2.34 37 2.34 13 2.37 17 2.37
20 0.538 0.475 0.044- 48 1.85 3 2.38 22 2.44 37 2.52 31 2.63
21 0.405 0.581 0.428- 44 1.99 4 2.08 23 2.25 30 2.60
22 0.743 0.476 0.217- 20 2.44 29 2.48
23 0.689 0.574 0.380- 42 1.52 46 2.20 21 2.25
24 0.501 0.238 0.433- 52 1.64 25 2.29 6 2.29
25 0.751 0.238 0.318- 53 1.49 24 2.29 5 2.29 27 2.33
26 0.501 0.311 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.751 0.311 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.501 0.387 0.437- 10 2.34 29 2.34
29 0.751 0.387 0.314- 9 2.34 28 2.34 27 2.37 22 2.48
30 0.529 0.507 0.568- 32 2.58 21 2.60 13 2.65
31 0.491 0.570 0.956- 67 0.82 47 1.19 14 2.39 33 2.52 20 2.63
32 0.789 0.471 0.693- 11 2.36 38 2.50 30 2.58 33 2.59
33 0.774 0.547 0.853- 48 1.89 12 2.36 31 2.52 32 2.59
34 0.501 0.238 0.933- 54 1.49 35 2.29 15 2.29 26 2.33
35 0.751 0.238 0.818- 55 1.34 34 2.29 36 2.33
36 0.751 0.311 0.687- 35 2.33 16 2.34 38 2.37
37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37 20 2.52
38 0.751 0.387 0.814- 18 2.34 37 2.34 36 2.37 32 2.50
39 0.154 0.675 0.767- 66 1.13 41 2.02 56 2.09 58 2.22
40 0.580 0.740 0.191- 57 0.48
41 0.245 0.600 0.749- 14 1.38 39 2.02
42 0.672 0.617 0.283- 63 1.06 23 1.52
43 0.030 0.610 0.472- 2 1.41
44 0.285 0.604 0.274- 4 1.65 21 1.99
45 0.061 0.607 0.034- 12 1.32
46 0.845 0.571 0.210- 23 2.20
47 0.514 0.616 0.983- 31 1.19
48 0.743 0.489 0.961- 65 0.95 20 1.85 33 1.89
49 0.991 0.208 0.551- 5 1.49
50 0.255 0.187 0.246- 6 1.51
51 0.337 0.191 0.743- 15 1.58
52 0.512 0.193 0.542- 71 1.17 24 1.64
53 0.747 0.206 0.202- 25 1.49
54 0.467 0.195 0.023- 34 1.49
55 0.792 0.187 0.819- 35 1.34
56 0.297 0.721 0.891- 39 2.09
57 0.547 0.751 0.165- 40 0.48
58 0.876 0.692 0.810- 39 2.22
59 0.934 0.746 0.543-
60 0.118 0.593 0.649-
61 0.195 0.605 0.148-
62 0.922 0.606 0.127-
63 0.693 0.658 0.275- 42 1.06
64 0.435 0.615 0.129-
65 0.795 0.457 0.936- 48 0.95
66 0.151 0.703 0.686- 39 1.13
67 0.474 0.556 0.889- 31 0.82
68 0.053 0.143 0.466-
69 0.357 0.193 0.141-
70 0.143 0.190 0.662-
71 0.431 0.206 0.629- 52 1.17
72 0.814 0.146 0.275-
73 0.630 0.191 0.110-
74 0.897 0.190 0.647-
75 0.352 0.141 0.275-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.033739080 0.470933590 0.080655370
0.025647600 0.556216170 0.439705020
0.297423200 0.462349210 0.180589000
0.279188980 0.539322150 0.288873510
0.001276930 0.237855340 0.432911470
0.251276930 0.237855340 0.317926070
0.001276930 0.310772700 0.063528610
0.251276930 0.310772700 0.187308930
0.001276930 0.387276830 0.437141060
0.251276930 0.387276830 0.313696480
0.034520290 0.471151650 0.562032900
0.025074460 0.562899320 0.974125960
0.274289740 0.468634780 0.707669150
0.249882300 0.555299830 0.820922700
0.251276930 0.237855340 0.817926070
0.001276930 0.310772700 0.563528610
0.251276930 0.310772700 0.687308930
0.001276930 0.387276830 0.937141060
0.251276930 0.387276830 0.813696480
0.537677110 0.474927420 0.044390460
0.404569750 0.581224470 0.428056340
0.742652850 0.475974380 0.216573460
0.689356570 0.573715220 0.380467390
0.501276930 0.237855340 0.432911470
0.751276930 0.237855340 0.317926070
0.501276930 0.310772700 0.063528610
0.751276930 0.310772700 0.187308930
0.501276930 0.387276830 0.437141060
0.751276930 0.387276830 0.313696480
0.528986310 0.506862230 0.567811180
0.490524440 0.570382720 0.955966870
0.788907350 0.470882730 0.693122850
0.774181110 0.546819550 0.852913930
0.501276930 0.237855340 0.932911470
0.751276930 0.237855340 0.817926070
0.751276930 0.310772700 0.687308930
0.501276930 0.387276830 0.937141060
0.751276930 0.387276830 0.813696480
0.154130510 0.674954020 0.767070030
0.579795160 0.739978100 0.191277970
0.245497380 0.600431460 0.749258040
0.671713080 0.616861730 0.283110420
0.029795990 0.610139390 0.472161130
0.284578200 0.603947410 0.274120800
0.060988460 0.606985640 0.034007280
0.845400280 0.570560170 0.210051660
0.514306000 0.615549790 0.982668940
0.743246440 0.489280750 0.961318370
0.991430680 0.208440570 0.551464800
0.254841420 0.187040450 0.245905820
0.337290380 0.191279150 0.742832750
0.511523130 0.193240980 0.542171660
0.746546920 0.206113900 0.201755960
0.467433200 0.194700510 0.023094120
0.791829630 0.186540170 0.819241890
0.296838720 0.721382220 0.890950500
0.547283720 0.751379500 0.164556800
0.876429040 0.692013540 0.809696820
0.934231230 0.745815010 0.543067680
0.117727230 0.592585340 0.648886000
0.195141810 0.604892680 0.148205320
0.922201840 0.605697320 0.127428480
0.693413890 0.657857890 0.275176040
0.435262270 0.614565310 0.128902840
0.794535380 0.457018680 0.936457360
0.150859100 0.702836670 0.685776280
0.474254270 0.556177350 0.888817820
0.052831340 0.142606410 0.466124640
0.357048110 0.193448170 0.140570820
0.143022110 0.189660130 0.662352250
0.431450290 0.206281120 0.628538330
0.813815590 0.145932260 0.275013250
0.630003300 0.191243060 0.110024910
0.896745220 0.189845280 0.646666020
0.351526800 0.140546090 0.274506860
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 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
0.043498497 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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 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 = 40 15 4 16
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 = 2 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 = 605.4 eV augmentation charge cutoff
NELM = 60; 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
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 35.45 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
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
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 78
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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.03373908 0.47093359 0.08065537
0.02564760 0.55621617 0.43970502
0.29742320 0.46234921 0.18058900
0.27918898 0.53932215 0.28887351
0.00127693 0.23785534 0.43291147
0.25127693 0.23785534 0.31792607
0.00127693 0.31077270 0.06352861
0.25127693 0.31077270 0.18730893
0.00127693 0.38727683 0.43714106
0.25127693 0.38727683 0.31369648
0.03452029 0.47115165 0.56203290
0.02507446 0.56289932 0.97412596
0.27428974 0.46863478 0.70766915
0.24988230 0.55529983 0.82092270
0.25127693 0.23785534 0.81792607
0.00127693 0.31077270 0.56352861
0.25127693 0.31077270 0.68730893
0.00127693 0.38727683 0.93714106
0.25127693 0.38727683 0.81369648
0.53767711 0.47492742 0.04439046
0.40456975 0.58122447 0.42805634
0.74265285 0.47597438 0.21657346
0.68935657 0.57371522 0.38046739
0.50127693 0.23785534 0.43291147
0.75127693 0.23785534 0.31792607
0.50127693 0.31077270 0.06352861
0.75127693 0.31077270 0.18730893
0.50127693 0.38727683 0.43714106
0.75127693 0.38727683 0.31369648
0.52898631 0.50686223 0.56781118
0.49052444 0.57038272 0.95596687
0.78890735 0.47088273 0.69312285
0.77418111 0.54681955 0.85291393
0.50127693 0.23785534 0.93291147
0.75127693 0.23785534 0.81792607
0.75127693 0.31077270 0.68730893
0.50127693 0.38727683 0.93714106
0.75127693 0.38727683 0.81369648
0.15413051 0.67495402 0.76707003
0.57979516 0.73997810 0.19127797
0.24549738 0.60043146 0.74925804
0.67171308 0.61686173 0.28311042
0.02979599 0.61013939 0.47216113
0.28457820 0.60394741 0.27412080
0.06098846 0.60698564 0.03400728
0.84540028 0.57056017 0.21005166
0.51430600 0.61554979 0.98266894
0.74324644 0.48928075 0.96131837
0.99143068 0.20844057 0.55146480
0.25484142 0.18704045 0.24590582
0.33729038 0.19127915 0.74283275
0.51152313 0.19324098 0.54217166
0.74654692 0.20611390 0.20175596
0.46743320 0.19470051 0.02309412
0.79182963 0.18654017 0.81924189
0.29683872 0.72138222 0.89095050
0.54728372 0.75137950 0.16455680
0.87642904 0.69201354 0.80969682
0.93423123 0.74581501 0.54306768
0.11772723 0.59258534 0.64888600
0.19514181 0.60489268 0.14820532
0.92220184 0.60569732 0.12742848
0.69341389 0.65785789 0.27517604
0.43526227 0.61456531 0.12890284
0.79453538 0.45701868 0.93645736
0.15085910 0.70283667 0.68577628
0.47425427 0.55617735 0.88881782
0.05283134 0.14260641 0.46612464
0.35704811 0.19344817 0.14057082
0.14302211 0.18966013 0.66235225
0.43145029 0.20628112 0.62853833
0.81381559 0.14593226 0.27501325
0.63000330 0.19124306 0.11002491
0.89674522 0.18984528 0.64666602
0.35152680 0.14054609 0.27450686
position of ions in cartesian coordinates (Angst):
0.25854594 11.92695829 0.87408322
0.19654012 14.08684196 4.76519763
2.27918372 11.70954856 1.95708995
2.13945307 13.65898064 3.13059733
0.00978524 6.02397191 4.69157416
1.92556024 6.02397191 3.44544748
0.00978524 7.87069155 0.68847606
1.92556024 7.87069155 2.02991557
0.00978524 9.80825045 4.73741132
1.92556024 9.80825045 3.39961031
0.26453243 11.93248092 6.09089667
0.19214809 14.25610076 10.55685630
2.10190971 11.86873817 7.66919457
1.91487305 14.06363455 8.89655274
1.92556024 6.02397191 8.86407748
0.00978524 7.87069155 6.10710606
1.92556024 7.87069155 7.44854557
0.00978524 9.80825045 10.15604132
1.92556024 9.80825045 8.81824031
4.12027346 12.02810682 0.48107096
3.10025845 14.72020717 4.63895785
5.69102305 12.05462234 2.34706290
5.28260833 14.53002640 4.12322403
3.84133524 6.02397191 4.69157416
5.75711024 6.02397191 3.44544748
3.84133524 7.87069155 0.68847606
5.75711024 7.87069155 2.02991557
3.84133524 9.80825045 4.73741132
5.75711024 9.80825045 3.39961031
4.05367499 12.83689421 6.15351739
3.75893784 14.44562684 10.36006152
6.04547591 11.92567020 7.51155254
5.93262726 13.84886129 9.24325002
3.84133524 6.02397191 10.11020416
5.75711024 6.02397191 8.86407748
5.75711024 7.87069155 7.44854557
3.84133524 9.80825045 10.15604132
5.75711024 9.80825045 8.81824031
1.18111751 17.09402050 8.31293735
4.44302829 18.74083336 2.07292909
1.88127097 15.20664724 8.11990419
5.14740450 15.62276355 3.06814123
0.22832965 15.45251222 5.11693293
2.18075120 15.29569290 2.97071838
0.46736067 15.37263972 0.36854574
6.47838689 14.45012098 2.27638445
3.94117831 15.58953709 10.64943880
5.69557179 12.39162213 10.41805712
7.59743244 5.27900756 5.97636742
1.95287529 4.73702384 2.66494531
2.58468991 4.84437401 8.05027165
3.91985290 4.89405971 5.87565524
5.72086370 5.22008185 2.18648180
3.58198735 4.93102406 0.25027698
6.06786964 4.72435365 8.87833736
2.27470480 18.26987038 9.65546222
4.19388987 19.02958749 1.78334483
6.71616338 17.52607332 8.77489496
7.15910734 18.88866011 5.88536565
0.90215554 15.00793484 7.03214629
1.49539120 15.31963299 1.60613959
7.06692492 15.34001147 1.38097557
5.31369998 16.66104049 2.98215429
3.33545830 15.56460395 1.39695359
6.08860407 11.57454649 10.14863189
1.15604837 17.80018207 7.43193585
3.63425790 14.08585880 9.63234981
0.40485184 3.61167846 5.05151392
2.73609537 4.89930704 1.52340252
1.09599273 4.80337038 7.17808354
3.30624672 5.22431690 6.81163330
6.23635025 3.69590960 2.98039009
4.82777829 4.84345999 1.19236856
6.87184830 4.80805953 7.00808779
2.69378502 3.55949838 2.97490221
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
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 530057. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7050. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. 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 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1395
Maximum index for augmentation-charges 1512 (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 : 3726
total energy-change (2. order) : 0.2188688E+04 (-0.9910455E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -31764.49389701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.24725149
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00119596
eigenvalues EBANDS = -546.16530709
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2188.68792435 eV
energy without entropy = 2188.68912032 energy(sigma->0) = 2188.68832301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4770
total energy-change (2. order) :-0.1770125E+04 (-0.1678891E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -31764.49389701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.24725149
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01289505
eigenvalues EBANDS = -2316.30390060
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.56342186 eV
energy without entropy = 418.55052681 energy(sigma->0) = 418.55912351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4572
total energy-change (2. order) :-0.2901980E+03 (-0.2781307E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -31764.49389701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.24725149
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00351150
eigenvalues EBANDS = -2606.48549855
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 128.36541735 eV
energy without entropy = 128.36892885 energy(sigma->0) = 128.36658785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4509
total energy-change (2. order) :-0.1192560E+02 (-0.1186431E+02)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -31764.49389701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.24725149
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.01310547
eigenvalues EBANDS = -2618.40150665
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 116.43981529 eV
energy without entropy = 116.45292076 energy(sigma->0) = 116.44418378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) :-0.3063038E+00 (-0.3060414E+00)
number of electron 294.0000029 magnetization 69.0663636
augmentation part -0.6282481 magnetization 58.2230127
Broyden mixing:
rms(total) = 0.14643E+03 rms(broyden)= 0.14643E+03
rms(prec ) = 0.14644E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -31764.49389701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.24725149
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.01451201
eigenvalues EBANDS = -2618.70640387
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 116.13351152 eV
energy without entropy = 116.14802353 energy(sigma->0) = 116.13834886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) : 0.1455190E+03 (-0.3244665E+02)
number of electron 294.0000047 magnetization 62.3531973
augmentation part -3.1282001 magnetization 46.5478942
Broyden mixing:
rms(total) = 0.46170E+02 rms(broyden)= 0.46170E+02
rms(prec ) = 0.46239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
1.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32170.97420353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.89236393
PAW double counting = 857986.29825413 -857319.68275787
entropy T*S EENTRO = -0.01067095
eigenvalues EBANDS = -2156.47969206
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.65256014 eV
energy without entropy = 261.66323109 energy(sigma->0) = 261.65611712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4662
total energy-change (2. order) :-0.1796586E+03 (-0.5949061E+02)
number of electron 294.0000050 magnetization 57.2565903
augmentation part -3.0958068 magnetization 39.4804424
Broyden mixing:
rms(total) = 0.70102E+02 rms(broyden)= 0.70102E+02
rms(prec ) = 0.70478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
2.0489 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32461.06336259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.82574112
PAW double counting = 1796513.43833703 -1795849.13271664
entropy T*S EENTRO = -0.00958226
eigenvalues EBANDS = -2024.67370449
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.99397865 eV
energy without entropy = 82.00356091 energy(sigma->0) = 81.99717274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5427
total energy-change (2. order) :-0.1115055E+04 (-0.1216443E+04)
number of electron 293.9999968 magnetization 57.9575820
augmentation part -4.0961995 magnetization 43.6454126
Broyden mixing:
rms(total) = 0.54961E+02 rms(broyden)= 0.54945E+02
rms(prec ) = 0.55680E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7689
1.7735 0.3543 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32444.74913907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.58495371
PAW double counting = 3247543.97292360 -3246881.76988635
entropy T*S EENTRO = -0.01253552
eigenvalues EBANDS = -3159.69617849
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1033.06059564 eV
energy without entropy = -1033.04806012 energy(sigma->0) = -1033.05641713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4797
total energy-change (2. order) : 0.1275391E+04 (-0.3451867E+03)
number of electron 294.0000046 magnetization 57.1454044
augmentation part -2.9135863 magnetization 41.7992319
Broyden mixing:
rms(total) = 0.28406E+02 rms(broyden)= 0.28386E+02
rms(prec ) = 0.28451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
1.7552 0.2960 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32363.67643631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.79551190
PAW double counting = 2704984.90686824 -2704320.83637784
entropy T*S EENTRO = 0.00116147
eigenvalues EBANDS = -1968.46940890
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 242.33058505 eV
energy without entropy = 242.32942358 energy(sigma->0) = 242.33019790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) :-0.1659920E+02 (-0.1660473E+02)
number of electron 294.0000050 magnetization 52.3634413
augmentation part -2.8398877 magnetization 38.2789116
Broyden mixing:
rms(total) = 0.18322E+02 rms(broyden)= 0.18321E+02
rms(prec ) = 0.18356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
2.1647 0.5256 0.3846 0.3846 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32382.98534260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.43708969
PAW double counting = 2780481.48353432 -2779818.00778705
entropy T*S EENTRO = -0.03159717
eigenvalues EBANDS = -1956.77378016
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.73138352 eV
energy without entropy = 225.76298068 energy(sigma->0) = 225.74191591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5031
total energy-change (2. order) :-0.1016887E+02 (-0.6810924E+01)
number of electron 294.0000026 magnetization 50.0227669
augmentation part -3.7502743 magnetization 33.6055193
Broyden mixing:
rms(total) = 0.18364E+02 rms(broyden)= 0.18363E+02
rms(prec ) = 0.18574E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
2.1829 0.8645 0.4150 0.4150 0.3361 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32461.94303642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.66986621
PAW double counting = 3464237.13228829 -3463575.53008568
entropy T*S EENTRO = -0.00277111
eigenvalues EBANDS = -1889.37301537
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 215.56251241 eV
energy without entropy = 215.56528352 energy(sigma->0) = 215.56343611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.1745982E+02 (-0.8146488E+01)
number of electron 294.0000038 magnetization 48.0396817
augmentation part -3.0865156 magnetization 35.8815903
Broyden mixing:
rms(total) = 0.11924E+02 rms(broyden)= 0.11923E+02
rms(prec ) = 0.11942E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8001
2.5048 1.2241 0.4372 0.4372 0.3815 0.3815 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32377.78835201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.35066014
PAW double counting = 3346341.18655767 -3345679.10211999
entropy T*S EENTRO = 0.01412142
eigenvalues EBANDS = -1955.24779662
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.02233711 eV
energy without entropy = 233.00821569 energy(sigma->0) = 233.01762997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4329
total energy-change (2. order) :-0.3203619E+01 (-0.2048110E+01)
number of electron 294.0000035 magnetization 46.1819445
augmentation part -2.9959284 magnetization 30.1237069
Broyden mixing:
rms(total) = 0.13731E+02 rms(broyden)= 0.13731E+02
rms(prec ) = 0.13860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
2.5752 1.3522 0.4241 0.4241 0.4110 0.4110 0.2400 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32366.46391386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.01965355
PAW double counting = 3360113.13439365 -3359451.36063341
entropy T*S EENTRO = 0.03070414
eigenvalues EBANDS = -1970.15075262
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.81871795 eV
energy without entropy = 229.78801381 energy(sigma->0) = 229.80848324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.1228839E+02 (-0.1830101E+02)
number of electron 294.0000033 magnetization 43.2501062
augmentation part -3.4815739 magnetization 29.6569465
Broyden mixing:
rms(total) = 0.78498E+01 rms(broyden)= 0.78493E+01
rms(prec ) = 0.79110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
3.2594 1.3788 0.5005 0.5005 0.4246 0.4246 0.3374 0.2353 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32454.27767232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.51537080
PAW double counting = 3387595.99923315 -3386933.34450984
entropy T*S EENTRO = -0.01558160
eigenvalues EBANDS = -1888.95578144
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 217.53032523 eV
energy without entropy = 217.54590683 energy(sigma->0) = 217.53551909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) :-0.6016229E+01 (-0.1030841E+01)
number of electron 294.0000037 magnetization 39.5351209
augmentation part -3.2024968 magnetization 26.8255165
Broyden mixing:
rms(total) = 0.94702E+01 rms(broyden)= 0.94701E+01
rms(prec ) = 0.94997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8517
3.7924 1.4577 0.5944 0.5944 0.4519 0.4519 0.3394 0.3394 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32467.48426027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 242.66689492
PAW double counting = 3549775.60428628 -3549112.75830975
entropy T*S EENTRO = 0.01204690
eigenvalues EBANDS = -1878.13582834
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.51409625 eV
energy without entropy = 211.50204934 energy(sigma->0) = 211.51008061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4419
total energy-change (2. order) :-0.9185287E+01 (-0.5746210E+00)
number of electron 294.0000032 magnetization 38.3744517
augmentation part -3.4732080 magnetization 25.0644531
Broyden mixing:
rms(total) = 0.10369E+02 rms(broyden)= 0.10369E+02
rms(prec ) = 0.10415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
3.3042 1.8297 0.6405 0.6405 0.5013 0.5013 0.4240 0.4240 0.2445 0.2510
0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32522.23507867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 239.76852490
PAW double counting = 3613679.31454294 -3613016.22036797
entropy T*S EENTRO = -0.02701812
eigenvalues EBANDS = -1829.88106065
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 202.32880892 eV
energy without entropy = 202.35582704 energy(sigma->0) = 202.33781496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) :-0.4095668E+01 (-0.3804239E+00)
number of electron 294.0000034 magnetization 35.3650016
augmentation part -3.3131435 magnetization 22.4281387
Broyden mixing:
rms(total) = 0.97209E+01 rms(broyden)= 0.97208E+01
rms(prec ) = 0.97639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8558
2.8497 2.8497 0.7785 0.7785 0.5562 0.5562 0.4191 0.4191 0.2753 0.2753
0.2562 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32496.59373408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.32454408
PAW double counting = 3380198.77828715 -3379537.89163637
entropy T*S EENTRO = -0.04035632
eigenvalues EBANDS = -1854.95322989
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.23314106 eV
energy without entropy = 198.27349738 energy(sigma->0) = 198.24659317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) :-0.4895279E+01 (-0.5120932E+00)
number of electron 294.0000038 magnetization 34.7784511
augmentation part -3.3053723 magnetization 22.7585979
Broyden mixing:
rms(total) = 0.11588E+02 rms(broyden)= 0.11588E+02
rms(prec ) = 0.11612E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8075
2.9207 2.9207 0.7854 0.7854 0.5404 0.5404 0.4189 0.4189 0.2672 0.2672
0.2538 0.2538 0.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32498.88768882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.77268960
PAW double counting = 3259816.06100837 -3259153.28493702
entropy T*S EENTRO = -0.02178285
eigenvalues EBANDS = -1854.91069392
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 193.33786184 eV
energy without entropy = 193.35964469 energy(sigma->0) = 193.34512279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) :-0.2690597E+01 (-0.7740281E-01)
number of electron 294.0000040 magnetization 34.9710220
augmentation part -3.3036921 magnetization 23.0709299
Broyden mixing:
rms(total) = 0.12532E+02 rms(broyden)= 0.12532E+02
rms(prec ) = 0.12553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7979
2.8994 2.8994 0.3939 0.7399 0.7399 0.5903 0.5903 0.4193 0.4193 0.3504
0.3504 0.2648 0.2565 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32499.70332710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.46213260
PAW double counting = 3221658.33976144 -3220996.12768166
entropy T*S EENTRO = -0.01620027
eigenvalues EBANDS = -1854.91668638
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 190.64726511 eV
energy without entropy = 190.66346538 energy(sigma->0) = 190.65266520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) :-0.6178085E+00 (-0.3098099E-01)
number of electron 294.0000042 magnetization 34.5781472
augmentation part -3.2676998 magnetization 22.6379273
Broyden mixing:
rms(total) = 0.13689E+02 rms(broyden)= 0.13689E+02
rms(prec ) = 0.13707E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
2.8940 2.8940 0.7101 0.7424 0.7424 0.5886 0.5886 0.4185 0.4185 0.3536
0.3536 0.2739 0.2739 0.2524 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 21088.57340858
-Hartree energ DENC = -32495.03097749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.96739193
PAW double counting = 3234841.72306559 -3234181.55008016
entropy T*S EENTRO = -0.01057184
eigenvalues EBANDS = -1858.67863792
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 190.02945661 eV
energy without entropy = 190.04002845 energy(sigma->0) = 190.03298055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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