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 12:41:53
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 0.021 0.464 0.076- 3 2.32 22 2.40 12 2.40 18 2.43
2 0.013 0.542 0.438- 43 1.67 23 2.33 11 2.35 4 2.36
3 0.274 0.465 0.194- 1 2.32 10 2.34 4 2.35 20 2.39
4 0.264 0.543 0.311- 44 1.69 21 2.33 3 2.35 2 2.36
5 0.003 0.239 0.434- 49 1.75 25 2.29 6 2.29 16 2.33
6 0.253 0.239 0.319- 50 1.68 24 2.29 5 2.29 8 2.33
7 0.003 0.312 0.064- 8 2.34 27 2.34 18 2.37
8 0.253 0.312 0.188- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.003 0.389 0.438- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.253 0.389 0.314- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.014 0.465 0.560- 32 2.34 2 2.35 9 2.36 13 2.37
12 0.016 0.544 0.956- 45 1.69 14 2.33 33 2.37 1 2.40
13 0.257 0.469 0.694- 11 2.37 30 2.37 19 2.42 14 2.44
14 0.246 0.550 0.815- 41 1.74 12 2.33 31 2.33 13 2.44
15 0.253 0.239 0.819- 51 1.69 34 2.29 17 2.33
16 0.003 0.312 0.564- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.253 0.312 0.688- 15 2.33 16 2.34 19 2.37
18 0.003 0.389 0.938- 19 2.34 38 2.34 7 2.37 1 2.43
19 0.253 0.389 0.814- 18 2.34 37 2.34 17 2.37 13 2.42
20 0.514 0.470 0.054- 48 2.00 3 2.39 22 2.39 37 2.42 31 2.50
21 0.511 0.545 0.436- 42 1.70 4 2.33 23 2.34 30 2.41
22 0.756 0.465 0.193- 23 2.34 29 2.34 20 2.39 1 2.40
23 0.764 0.541 0.316- 46 1.69 2 2.33 22 2.34 21 2.34
24 0.503 0.239 0.434- 52 1.66 25 2.29 6 2.29
25 0.753 0.239 0.319- 53 1.72 24 2.29 5 2.29 27 2.33
26 0.503 0.312 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.753 0.312 0.188- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.503 0.389 0.438- 10 2.34 29 2.34 30 2.42
29 0.753 0.389 0.314- 9 2.34 28 2.34 22 2.34 27 2.37
30 0.505 0.467 0.564- 32 2.34 13 2.37 21 2.41 28 2.42
31 0.490 0.556 0.943- 47 1.64 14 2.33 33 2.38 20 2.50
32 0.762 0.466 0.681- 11 2.34 30 2.34 33 2.42 38 2.44
33 0.755 0.532 0.843- 48 1.75 12 2.37 31 2.38 32 2.42
34 0.503 0.239 0.934- 54 1.71 35 2.29 15 2.29 26 2.33
35 0.753 0.239 0.819- 55 1.65 34 2.29 36 2.33
36 0.753 0.312 0.688- 35 2.33 16 2.34 38 2.37
37 0.503 0.389 0.938- 19 2.34 38 2.34 26 2.37 20 2.42
38 0.753 0.389 0.814- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.133 0.668 0.764- 66 1.48 41 1.65 56 2.04 58 2.05
40 0.453 0.665 0.478- 42 1.66 59 2.08 57 2.14
41 0.207 0.608 0.735- 39 1.65 14 1.74
42 0.507 0.604 0.512- 40 1.66 21 1.70
43 0.992 0.595 0.530- 60 0.99 2 1.67
44 0.279 0.596 0.218- 61 1.01 4 1.69
45 0.022 0.596 0.052- 62 1.02 12 1.69
46 0.772 0.592 0.216- 63 1.01 23 1.69
47 0.500 0.611 0.022- 64 1.01 31 1.64
48 0.711 0.477 0.934- 65 1.00 33 1.75 20 2.00
49 0.005 0.185 0.534- 68 0.98 5 1.75
50 0.255 0.182 0.238- 69 0.99 6 1.68
51 0.247 0.184 0.730- 70 0.99 15 1.69
52 0.520 0.198 0.552- 71 0.97 24 1.66
53 0.744 0.186 0.219- 72 0.97 25 1.72
54 0.491 0.186 0.030- 73 1.00 34 1.71
55 0.808 0.180 0.764- 74 0.99 35 1.65
56 0.267 0.706 0.901- 39 2.04
57 0.603 0.694 0.326- 40 2.14
58 0.876 0.665 0.814- 39 2.05
59 0.541 0.711 0.625- 40 2.08
60 0.084 0.599 0.594- 43 0.99
61 0.178 0.600 0.159- 44 1.01
62 0.916 0.599 0.108- 45 1.02
63 0.717 0.626 0.246- 46 1.01
64 0.433 0.611 0.102- 47 1.01
65 0.814 0.454 0.949- 48 1.00
66 0.147 0.698 0.647- 39 1.48
67 0.116 0.699 0.371- 75 0.73
68 0.022 0.151 0.492- 49 0.98
69 0.326 0.182 0.162- 50 0.99
70 0.150 0.184 0.669- 51 0.99
71 0.426 0.192 0.611- 52 0.97
72 0.772 0.152 0.253- 53 0.97
73 0.593 0.183 0.087- 54 1.00
74 0.855 0.180 0.679- 55 0.99
75 0.043 0.715 0.349- 67 0.73
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)
0.021403320 0.464271350 0.075521580
0.013222540 0.542423750 0.438184750
0.274223710 0.464764090 0.193894280
0.263581320 0.542645520 0.311426300
0.003405140 0.239093380 0.433609430
0.253405140 0.239093380 0.318624030
0.003405140 0.312010740 0.064226570
0.253405140 0.312010740 0.188006890
0.003405140 0.388514870 0.437839020
0.253405140 0.388514870 0.314394440
0.013869960 0.465462190 0.559912160
0.016482800 0.543936730 0.955614380
0.257084990 0.469245250 0.694387010
0.245723090 0.550266490 0.815348620
0.253405140 0.239093380 0.818624030
0.003405140 0.312010740 0.564226570
0.253405140 0.312010740 0.688006890
0.003405140 0.388514870 0.937839020
0.253405140 0.388514870 0.814394440
0.514386490 0.470151990 0.054245040
0.510678000 0.544873370 0.435993180
0.756212670 0.465156860 0.193096050
0.763871080 0.541028390 0.315530370
0.503405140 0.239093380 0.433609430
0.753405140 0.239093380 0.318624030
0.503405140 0.312010740 0.064226570
0.753405140 0.312010740 0.188006890
0.503405140 0.388514870 0.437839020
0.753405140 0.388514870 0.314394440
0.505111240 0.467174210 0.563873130
0.490023190 0.556186180 0.942568070
0.761569960 0.466256110 0.681442740
0.755049420 0.532217260 0.842751580
0.503405140 0.239093380 0.933609430
0.753405140 0.239093380 0.818624030
0.753405140 0.312010740 0.688006890
0.503405140 0.388514870 0.937839020
0.753405140 0.388514870 0.814394440
0.133168100 0.668215660 0.763581100
0.452947200 0.665423560 0.477956110
0.206839900 0.608367560 0.734536170
0.507441390 0.603848100 0.511702320
0.991754130 0.595289400 0.529749080
0.278828480 0.596194960 0.218239140
0.022381410 0.596136530 0.052318010
0.772177520 0.592434090 0.216162480
0.500433660 0.611375740 0.022168880
0.711267380 0.476961020 0.934155420
0.004507820 0.184968150 0.533574630
0.254528030 0.182227850 0.238119450
0.246769430 0.184031560 0.730331750
0.519632900 0.198254560 0.552482650
0.744225350 0.186307260 0.219038380
0.491046690 0.186026680 0.030234160
0.807554720 0.180481420 0.764040970
0.266629490 0.705596490 0.901291220
0.603091190 0.694037620 0.325800800
0.875823870 0.665409320 0.814188980
0.540763310 0.710896530 0.625354930
0.083777820 0.598643580 0.593831180
0.177894480 0.599980550 0.158673760
0.915575570 0.598736740 0.107957360
0.716824230 0.626219070 0.245604440
0.432567920 0.610554220 0.101736000
0.814408420 0.453566050 0.949369450
0.146575620 0.698193750 0.646903650
0.115552380 0.699259360 0.370846800
0.021568290 0.151019480 0.492262720
0.325797180 0.181673010 0.162415340
0.150091600 0.183532380 0.669163140
0.425604770 0.192480280 0.610734390
0.771539500 0.151949590 0.252660590
0.592961840 0.183061730 0.086958510
0.854637910 0.179621460 0.679270820
0.043163160 0.715452030 0.349489050
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)
0.02140332 0.46427135 0.07552158
0.01322254 0.54242375 0.43818475
0.27422371 0.46476409 0.19389428
0.26358132 0.54264552 0.31142630
0.00340514 0.23909338 0.43360943
0.25340514 0.23909338 0.31862403
0.00340514 0.31201074 0.06422657
0.25340514 0.31201074 0.18800689
0.00340514 0.38851487 0.43783902
0.25340514 0.38851487 0.31439444
0.01386996 0.46546219 0.55991216
0.01648280 0.54393673 0.95561438
0.25708499 0.46924525 0.69438701
0.24572309 0.55026649 0.81534862
0.25340514 0.23909338 0.81862403
0.00340514 0.31201074 0.56422657
0.25340514 0.31201074 0.68800689
0.00340514 0.38851487 0.93783902
0.25340514 0.38851487 0.81439444
0.51438649 0.47015199 0.05424504
0.51067800 0.54487337 0.43599318
0.75621267 0.46515686 0.19309605
0.76387108 0.54102839 0.31553037
0.50340514 0.23909338 0.43360943
0.75340514 0.23909338 0.31862403
0.50340514 0.31201074 0.06422657
0.75340514 0.31201074 0.18800689
0.50340514 0.38851487 0.43783902
0.75340514 0.38851487 0.31439444
0.50511124 0.46717421 0.56387313
0.49002319 0.55618618 0.94256807
0.76156996 0.46625611 0.68144274
0.75504942 0.53221726 0.84275158
0.50340514 0.23909338 0.93360943
0.75340514 0.23909338 0.81862403
0.75340514 0.31201074 0.68800689
0.50340514 0.38851487 0.93783902
0.75340514 0.38851487 0.81439444
0.13316810 0.66821566 0.76358110
0.45294720 0.66542356 0.47795611
0.20683990 0.60836756 0.73453617
0.50744139 0.60384810 0.51170232
0.99175413 0.59528940 0.52974908
0.27882848 0.59619496 0.21823914
0.02238141 0.59613653 0.05231801
0.77217752 0.59243409 0.21616248
0.50043366 0.61137574 0.02216888
0.71126738 0.47696102 0.93415542
0.00450782 0.18496815 0.53357463
0.25452803 0.18222785 0.23811945
0.24676943 0.18403156 0.73033175
0.51963290 0.19825456 0.55248265
0.74422535 0.18630726 0.21903838
0.49104669 0.18602668 0.03023416
0.80755472 0.18048142 0.76404097
0.26662949 0.70559649 0.90129122
0.60309119 0.69403762 0.32580080
0.87582387 0.66540932 0.81418898
0.54076331 0.71089653 0.62535493
0.08377782 0.59864358 0.59383118
0.17789448 0.59998055 0.15867376
0.91557557 0.59873674 0.10795736
0.71682423 0.62621907 0.24560444
0.43256792 0.61055422 0.10173600
0.81440842 0.45356605 0.94936945
0.14657562 0.69819375 0.64690365
0.11555238 0.69925936 0.37084680
0.02156829 0.15101948 0.49226272
0.32579718 0.18167301 0.16241534
0.15009160 0.18353238 0.66916314
0.42560477 0.19248028 0.61073439
0.77153950 0.15194959 0.25266059
0.59296184 0.18306173 0.08695851
0.85463791 0.17962146 0.67927082
0.04316316 0.71545203 0.34948905
position of ions in cartesian coordinates (Angst):
0.16401578 11.75822906 0.81844700
0.10132565 13.73753238 4.74872206
2.10140371 11.77070830 2.10128272
2.01985001 13.74314897 3.37500778
0.02609393 6.05532676 4.69913813
1.94186893 6.05532676 3.45301146
0.02609393 7.90204640 0.69604004
1.94186893 7.90204640 2.03747955
0.02609393 9.83960530 4.74497530
1.94186893 9.83960530 3.40717429
0.10628689 11.78838852 6.06791366
0.12630934 13.77585041 10.35624150
1.97006799 11.88419905 7.52525257
1.88300061 13.93615918 8.83614499
1.94186893 6.05532676 8.87164146
0.02609393 7.90204640 6.11467004
1.94186893 7.90204640 7.45610955
0.02609393 9.83960530 10.16360530
1.94186893 9.83960530 8.82580429
3.94179511 11.90716333 0.58786760
3.91337658 13.79957194 4.72497145
5.79493331 11.78065567 2.09263210
5.85362047 13.70219321 3.41948466
3.85764393 6.05532676 4.69913813
5.77341893 6.05532676 3.45301146
3.85764393 7.90204640 0.69604004
5.77341893 7.90204640 2.03747955
3.85764393 9.83960530 4.74497530
5.77341893 9.83960530 3.40717429
3.87071794 11.83174748 6.11083972
3.75509671 14.08608243 10.21485524
5.83598676 11.80849549 7.38497215
5.78601921 13.47904077 9.13311799
3.85764393 6.05532676 10.11776813
5.77341893 6.05532676 8.87164146
5.77341893 7.90204640 7.45610955
3.85764393 9.83960530 10.16360530
5.77341893 9.83960530 8.82580429
1.02048047 16.92336345 8.27512691
3.47097969 16.85265017 5.17973463
1.58503484 15.40763850 7.96035945
3.88857412 15.29317775 5.54545108
7.59991107 15.07641840 5.74102851
2.13669053 15.09935280 2.36511430
0.17151098 15.09787299 0.56698388
5.91727355 15.00410425 2.34260900
3.83487318 15.48382427 0.24024992
5.45051306 12.07961018 10.12368517
0.03454388 4.68454036 5.78248699
1.95047375 4.61513897 2.58056239
1.89101882 4.66082009 7.91479506
3.98199888 5.02103464 5.98739812
5.70307328 4.71845493 2.37377587
3.76293989 4.71134890 0.32765545
6.18837257 4.57090854 8.28011064
2.04320844 17.87007783 9.76752729
4.62154810 17.57733557 3.53078798
6.71152590 16.85228952 8.82357767
4.14392332 18.00430770 6.77713397
0.64199781 15.16136704 6.43550289
1.36322319 15.19522741 1.71958879
7.01614715 15.16372642 1.16996198
5.49309576 15.85974941 2.66167917
3.31481123 15.46301829 1.10253948
6.24089316 11.48710450 10.28856357
1.12322363 17.68259455 7.01066305
0.88548944 17.70958240 4.01896319
0.16527996 3.82474955 5.33477908
2.49661637 4.60108699 1.76013727
1.15016694 4.64817776 7.25189493
3.26145191 4.87479407 6.61868738
5.91238434 3.84830571 2.73814851
4.54392588 4.63625799 0.94239198
6.54917577 4.54912902 7.36143449
0.33076361 18.11968120 3.78750370
--------------------------------------------------------------------------------------------------------
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 1394
Maximum index for augmentation-charges 1513 (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) : 0.1630791E+04 (-0.9907228E+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 = 23320.22703763
-Hartree energ DENC = -34564.99340635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.21213290
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00928666
eigenvalues EBANDS = -539.19208613
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1630.79062906 eV
energy without entropy = 1630.78134239 energy(sigma->0) = 1630.78753350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) :-0.1751721E+04 (-0.1658262E+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 = 23320.22703763
-Hartree energ DENC = -34564.99340635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.21213290
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.01137684
eigenvalues EBANDS = -2290.89287353
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.93082185 eV
energy without entropy = -120.91944501 energy(sigma->0) = -120.92702957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) :-0.2476303E+03 (-0.2434485E+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 = 23320.22703763
-Hartree energ DENC = -34564.99340635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.21213290
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01599275
eigenvalues EBANDS = -2538.55051036
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56108908 eV
energy without entropy = -368.57708183 energy(sigma->0) = -368.56642000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) :-0.9001528E+01 (-0.8965205E+01)
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 = 23320.22703763
-Hartree energ DENC = -34564.99340635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.21213290
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01270578
eigenvalues EBANDS = -2547.54875149
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.56261719 eV
energy without entropy = -377.57532296 energy(sigma->0) = -377.56685244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4581
total energy-change (2. order) :-0.2617820E+00 (-0.2615765E+00)
number of electron 294.0000020 magnetization 68.5052748
augmentation part -0.8944110 magnetization 63.5585933
Broyden mixing:
rms(total) = 0.55025E+01 rms(broyden)= 0.55005E+01
rms(prec ) = 0.56243E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -34564.99340635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.21213290
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01249612
eigenvalues EBANDS = -2547.81032380
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.82439916 eV
energy without entropy = -377.83689527 energy(sigma->0) = -377.82856453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4617
total energy-change (2. order) :-0.1790177E+04 (-0.1786841E+04)
number of electron 294.0000043 magnetization 66.9075932
augmentation part -2.6704102 magnetization 57.3635199
Broyden mixing:
rms(total) = 0.80106E+01 rms(broyden)= 0.79264E+01
rms(prec ) = 0.80997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2691
0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -34956.67888996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.91827030
PAW double counting = 16243.74019069 -15574.10166181
entropy T*S EENTRO = 0.00555485
eigenvalues EBANDS = -4040.14819532
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2168.00183573 eV
energy without entropy = -2168.00739058 energy(sigma->0) = -2168.00368734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4500
total energy-change (2. order) :-0.9600406E+04 (-0.1197098E+05)
number of electron 293.9999967 magnetization 65.2569469
augmentation part -3.2815033 magnetization 62.3314020
Broyden mixing:
rms(total) = 0.77595E+01 rms(broyden)= 0.74195E+01
rms(prec ) = 0.75753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2723
0.3340 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -34958.71346942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.42665982
PAW double counting = 18231.39597871 -17563.72563105
entropy T*S EENTRO = -0.03209712
eigenvalues EBANDS = -13651.02192668
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11768.40759020 eV
energy without entropy = -11768.37549308 energy(sigma->0) = -11768.39689116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) : 0.1153483E+05 (-0.6586090E+03)
number of electron 294.0000027 magnetization 60.1329058
augmentation part -3.0601289 magnetization 52.8460867
Broyden mixing:
rms(total) = 0.37832E+01 rms(broyden)= 0.34200E+01
rms(prec ) = 0.35563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4645
0.9507 0.2215 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -34963.65948004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.95224084
PAW double counting = 20078.93900494 -19409.92412203
entropy T*S EENTRO = -0.01239045
eigenvalues EBANDS = -2117.13117063
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.57302183 eV
energy without entropy = -233.56063138 energy(sigma->0) = -233.56889168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) :-0.3220056E+02 (-0.2096756E+01)
number of electron 294.0000031 magnetization 53.7922952
augmentation part -3.0015612 magnetization 46.7732588
Broyden mixing:
rms(total) = 0.20310E+01 rms(broyden)= 0.20037E+01
rms(prec ) = 0.20236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
1.2887 0.7940 0.2359 0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35074.02001101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.65712174
PAW double counting = 25489.56670114 -24822.48135306
entropy T*S EENTRO = -0.00237756
eigenvalues EBANDS = -2011.75656080
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.77358403 eV
energy without entropy = -265.77120647 energy(sigma->0) = -265.77279151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) :-0.6909802E+01 (-0.1377374E+01)
number of electron 294.0000031 magnetization 46.9323535
augmentation part -2.9368324 magnetization 39.0764494
Broyden mixing:
rms(total) = 0.14018E+01 rms(broyden)= 0.14001E+01
rms(prec ) = 0.14144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7697
1.7501 0.2324 0.2324 0.9586 0.6748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35142.78485643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.43382699
PAW double counting = 28177.61371690 -27511.12888259
entropy T*S EENTRO = -0.00921399
eigenvalues EBANDS = -1947.07087204
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.68338562 eV
energy without entropy = -272.67417162 energy(sigma->0) = -272.68031429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.1290911E+02 (-0.1146731E+01)
number of electron 294.0000030 magnetization 38.9319767
augmentation part -2.8940295 magnetization 30.5223763
Broyden mixing:
rms(total) = 0.10931E+01 rms(broyden)= 0.10929E+01
rms(prec ) = 0.10992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
2.1117 1.2906 0.2323 0.2323 0.8365 0.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35192.04087237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.03309336
PAW double counting = 29984.49335543 -29318.35849121
entropy T*S EENTRO = 0.02028084
eigenvalues EBANDS = -1905.00275704
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.59249546 eV
energy without entropy = -285.61277630 energy(sigma->0) = -285.59925574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4158
total energy-change (2. order) :-0.1898067E+02 (-0.2158212E+01)
number of electron 294.0000027 magnetization 32.8902655
augmentation part -2.8793483 magnetization 24.5265095
Broyden mixing:
rms(total) = 0.91143E+00 rms(broyden)= 0.91136E+00
rms(prec ) = 0.91806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
2.3695 1.6532 0.2323 0.2323 0.8402 0.8402 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35223.85483291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.01997050
PAW double counting = 31047.15518956 -30380.93190107
entropy T*S EENTRO = 0.00607737
eigenvalues EBANDS = -1881.23055988
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -304.57316090 eV
energy without entropy = -304.57923827 energy(sigma->0) = -304.57518669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) :-0.2344093E+02 (-0.1523236E+01)
number of electron 294.0000029 magnetization 27.2263339
augmentation part -2.8347796 magnetization 18.8894848
Broyden mixing:
rms(total) = 0.74191E+00 rms(broyden)= 0.74186E+00
rms(prec ) = 0.74800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0175
2.8769 1.9145 0.8615 0.8615 0.2323 0.2323 0.6197 0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35221.82982119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 239.43335535
PAW double counting = 31024.37190337 -30357.68107243
entropy T*S EENTRO = -0.00075797
eigenvalues EBANDS = -1895.57059766
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -328.01409500 eV
energy without entropy = -328.01333703 energy(sigma->0) = -328.01384234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.2195022E+02 (-0.1178941E+01)
number of electron 294.0000028 magnetization 19.5308413
augmentation part -2.8004240 magnetization 11.2090828
Broyden mixing:
rms(total) = 0.59102E+00 rms(broyden)= 0.59097E+00
rms(prec ) = 0.59987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
3.4150 2.3157 1.0243 1.0243 0.2323 0.2323 0.7024 0.7024 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35215.33800749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.25755561
PAW double counting = 30871.80528724 -30204.73013889
entropy T*S EENTRO = 0.00007025
eigenvalues EBANDS = -1912.22198158
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -349.96431933 eV
energy without entropy = -349.96438958 energy(sigma->0) = -349.96434274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.2432160E+02 (-0.2349654E+01)
number of electron 294.0000026 magnetization 12.9239377
augmentation part -2.8189449 magnetization 5.3246691
Broyden mixing:
rms(total) = 0.42746E+00 rms(broyden)= 0.42735E+00
rms(prec ) = 0.43652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
5.4336 2.6522 0.2323 0.2323 1.0284 1.0284 0.8760 0.8156 0.6064 0.6064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35190.07280390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.51665528
PAW double counting = 30097.89523735 -29429.98957548
entropy T*S EENTRO = 0.01444820
eigenvalues EBANDS = -1946.91277723
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.28592023 eV
energy without entropy = -374.30036844 energy(sigma->0) = -374.29073630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) :-0.9815673E+01 (-0.1108110E+01)
number of electron 294.0000024 magnetization 11.8608641
augmentation part -2.8862508 magnetization 6.4739869
Broyden mixing:
rms(total) = 0.44426E+00 rms(broyden)= 0.44415E+00
rms(prec ) = 0.48426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
5.6567 2.6366 1.2192 0.9287 0.9287 0.2323 0.2323 0.7081 0.6048 0.6048
0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35165.74431403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.01470749
PAW double counting = 29405.12655047 -28736.93425746
entropy T*S EENTRO = -0.05239552
eigenvalues EBANDS = -1972.77477994
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10159345 eV
energy without entropy = -384.04919793 energy(sigma->0) = -384.08412827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) :-0.2673100E+01 (-0.2223134E+00)
number of electron 294.0000025 magnetization 11.6312880
augmentation part -2.8976305 magnetization 6.8466537
Broyden mixing:
rms(total) = 0.46300E+00 rms(broyden)= 0.46297E+00
rms(prec ) = 0.50718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
5.6717 2.6199 1.2192 0.9393 0.9393 0.2323 0.2323 0.7366 0.5984 0.5984
0.2920 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35163.03687563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.19412440
PAW double counting = 29356.18219550 -28687.85215262
entropy T*S EENTRO = -0.04564401
eigenvalues EBANDS = -1977.47923676
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.77469359 eV
energy without entropy = -386.72904958 energy(sigma->0) = -386.75947892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4347
total energy-change (2. order) : 0.2692659E+00 (-0.3491776E+00)
number of electron 294.0000023 magnetization 11.2533117
augmentation part -2.9037967 magnetization 6.5081031
Broyden mixing:
rms(total) = 0.42319E+00 rms(broyden)= 0.42313E+00
rms(prec ) = 0.46785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
5.8501 2.6715 1.2317 0.9234 0.9234 0.7695 0.5812 0.5812 0.2323 0.2323
0.4638 0.4638 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35162.02099989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.01395293
PAW double counting = 29346.06966683 -28678.46920144
entropy T*S EENTRO = -0.04532234
eigenvalues EBANDS = -1977.31641930
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.50542767 eV
energy without entropy = -386.46010533 energy(sigma->0) = -386.49032022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.7576378E+00 (-0.1852391E+00)
number of electron 294.0000024 magnetization 9.2184125
augmentation part -2.8964787 magnetization 4.2832864
Broyden mixing:
rms(total) = 0.40556E+00 rms(broyden)= 0.40553E+00
rms(prec ) = 0.44035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
6.6836 2.6754 0.9046 0.9046 1.2841 1.0987 0.2323 0.2323 0.6900 0.6900
0.7207 0.6813 0.5129 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35157.91354865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.57592156
PAW double counting = 29328.98853472 -28660.57478877
entropy T*S EENTRO = -0.04094404
eigenvalues EBANDS = -1982.56113581
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.26306545 eV
energy without entropy = -387.22212141 energy(sigma->0) = -387.24941743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.9523847E+00 (-0.1180590E+01)
number of electron 294.0000023 magnetization 8.3438442
augmentation part -2.8912264 magnetization 4.4577639
Broyden mixing:
rms(total) = 0.36610E+00 rms(broyden)= 0.36596E+00
rms(prec ) = 0.38782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
6.8725 2.6582 1.4812 0.9300 0.9300 0.8868 0.8868 0.6713 0.6713 0.6461
0.5464 0.2323 0.2323 0.2150 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35142.29864651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.93857879
PAW double counting = 29208.24663012 -28539.86472446
entropy T*S EENTRO = -0.02443654
eigenvalues EBANDS = -1997.47574709
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.21545015 eV
energy without entropy = -388.19101361 energy(sigma->0) = -388.20730464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) :-0.2537637E+01 (-0.5692286E+00)
number of electron 294.0000025 magnetization 7.6683247
augmentation part -2.8890862 magnetization 4.4287809
Broyden mixing:
rms(total) = 0.41065E+00 rms(broyden)= 0.41056E+00
rms(prec ) = 0.42708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
7.1831 2.6684 1.4181 0.9825 0.9825 1.0301 0.8177 0.6425 0.6425 0.6231
0.2323 0.2323 0.5227 0.3704 0.3704 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35139.94533119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.54095264
PAW double counting = 29216.66342892 -28548.39586333
entropy T*S EENTRO = -0.01453299
eigenvalues EBANDS = -2001.86463686
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.75308727 eV
energy without entropy = -390.73855428 energy(sigma->0) = -390.74824294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5130
total energy-change (2. order) :-0.4360168E+02 (-0.2397947E+02)
number of electron 294.0000046 magnetization 7.6679032
augmentation part -2.7150046 magnetization 5.9942427
Broyden mixing:
rms(total) = 0.37356E+01 rms(broyden)= 0.37304E+01
rms(prec ) = 0.37660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
7.1838 2.6697 1.4161 0.9828 0.9828 1.0320 0.8174 0.6419 0.6419 0.6225
0.5237 0.2323 0.2323 0.3696 0.3696 0.2093 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 23320.22703763
-Hartree energ DENC = -35138.24668020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.16857993
PAW double counting = 29146.72064329 -28478.59034104
entropy T*S EENTRO = -0.00673224
eigenvalues EBANDS = -2046.66313358
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.35476831 eV
energy without entropy = -434.34803607 energy(sigma->0) = -434.35252423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------