<div>I run the job again, it appear the new error......................................</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 0<br> from bfgs : error # 1<br> bfgs history already reset at previous step</div>
<div>###########################################################################<br>it seems that the following OLD error come from pot_extrapolation = 'second_order' ,<br> wfc_extrapolation = 'second_order' , I erase them then it disappear<br>
</div>
<div> # 2<br>> from electrons : error # 1<br>> charge is wrong</div>
<div>#########################################################################</div>
<div>the new input leads to bfgs history already reset at previous step</div>
<div>NEWINPUT </div>
<div>&control<br> calculation='vc-relax',<br> restart_mode='from_scratch',<br> dt=80,<br> prefix='ba',<br> pseudo_dir = '/home/solid/Work/PW/pseudo/',<br> outdir='/home/solid/Work/PW/temp/'<br>
tstress=.t.,<br> tprnfor=.t.<br> nstep= 100<br>/<br> &system<br> ibrav= 4,<br> celldm(1)=5.6,<br> celldm(3)=1.57142,<br> nat= 2,<br> ntyp=1,<br> nbnd=30<br> ecutwfc=25.0,ecutrho = 300<br>
nosym = .f. ,<br> occupations = 'smearing' ,<br> degauss = 0.012D0 ,<br> smearing = 'methfessel-paxton' ,<br>/<br> &electrons<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br>/<br> &IONS<br>
ion_dynamics = 'bfgs' ,<br>/<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> cell_factor =3.0<br> press_conv_thr = 0.1 ,<br> press = 500<br>/<br>ATOMIC_SPECIES<br>Ba 137.327 Ba.pbe-nsp-van.UPF <br>
ATOMIC_POSITIONS {crystal}<br>Ba 0.3333333333333286 0.6666666666666714 0.2500000000000000<br>Ba 0.6666666666666714 0.3333333333333286 0.7500000000000000<br>K_POINTS {automatic}<br>14 14 8 0 0 0<br>NEW OUTPUT</div>
<div> </div>
<div>WARNING: Unable to read mpd.hosts or list of hosts isn't provided. MPI job will be run on the current machine only.</div>
<div> Program PWSCF v.4.1.2 starts ...<br> Today is 4Mar2010 at 0: 5:18 </div>
<div> Parallel version (MPI)</div>
<div> Number of processors in use: 4<br> R & G space division: proc/pool = 4</div>
<div> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW</div>
<div> Current dimensions of program pwscf are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br>
Waiting for input...</div>
<div> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a parallel distributed memory algorithm will be used,<br> eigenstates matrixes will be distributed block like on<br> ortho sub-group = 2* 2 procs</div>
<div><br> Planes per process (thick) : nr3 = 50 npp = 13 ncplane = 1024<br> Planes per process (smooth): nr3s= 30 npps= 8 ncplanes= 324<br> <br> Proc/ planes cols G planes cols G columns G<br>
Pool (dense grid) (smooth grid) (wavefct grid)<br> 1 13 162 5256 8 53 1009 19 195<br> 2 13 163 5261 8 52 990 18 192<br> 3 12 162 5254 7 53 1003 18 192<br>
4 12 162 5254 7 53 993 18 194<br> tot 50 649 21025 30 211 3995 73 773<br> </div>
<div><br> bravais-lattice index = 4<br> lattice parameter (a_0) = 5.6000 a.u.<br> unit-cell volume = 238.9940 (a.u.)^3<br> number of atoms/cell = 2<br>
number of atomic types = 1<br> number of electrons = 20.00<br> number of Kohn-Sham states= 30<br> kinetic-energy cutoff = 25.0000 Ry<br> charge density cutoff = 300.0000 Ry<br>
convergence threshold = 1.0E-08<br> mixing beta = 0.7000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = SLA PW PBE PBE (1434)<br>
nstep = 100</div>
<div><br> celldm(1)= 5.600000 celldm(2)= 0.000000 celldm(3)= 1.571420<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</div>
<div> crystal axes: (cart. coord. in units of a_0)<br> a(1) = ( 1.000000 0.000000 0.000000 ) <br> a(2) = ( -0.500000 0.866025 0.000000 ) <br> a(3) = ( 0.000000 0.000000 1.571420 ) </div>
<div> reciprocal axes: (cart. coord. in units 2 pi/a_0)<br> b(1) = ( 1.000000 0.577350 0.000000 ) <br> b(2) = ( 0.000000 1.154701 0.000000 ) <br> b(3) = ( 0.000000 0.000000 0.636367 ) </div>
<div><br> PseudoPot. # 1 for Ba read from file Ba.pbe-nsp-van.UPF<br> Pseudo is Ultrasoft + core correction, Zval = 10.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 907 points, 6 beta functions with: <br>
l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> l(5) = 2<br> l(6) = 2<br> Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200<br>
1.200 1.200</div>
<div> atomic species valence mass pseudopotential<br> Ba 10.00 137.32700 Ba( 1.00)</div>
<div> 24 Sym.Ops. (with inversion)</div>
<div><br> Cartesian axes</div>
<div> site n. atom positions (a_0 units)<br> 1 Ba tau( 1) = ( 0.0000000 0.5773503 0.3928550 )<br> 2 Ba tau( 2) = ( 0.5000000 0.2886751 1.1785650 )</div>
<div> number of k points= 120 gaussian broad. (Ry)= 0.0120 ngauss = 1<br> cart. coord. in units 2pi/a_0<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755<br>
k( 2) = ( 0.0000000 0.0000000 0.0795459), wk = 0.0025510<br> k( 3) = ( 0.0000000 0.0000000 0.1590918), wk = 0.0025510<br> ....................<br> k( 119) = ( 0.2857143 0.5773503 0.2386377), wk = 0.0153061<br>
k( 120) = ( 0.2857143 0.5773503 -0.3181836), wk = 0.0076531</div>
<div> G cutoff = 238.3074 ( 21025 G-vectors) FFT grid: ( 32, 32, 50)<br> G cutoff = 79.4358 ( 3995 G-vectors) smooth grid: ( 18, 18, 30)</div>
<div> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 0.06 Mb ( 135, 30)<br> NL pseudopotentials 0.07 Mb ( 135, 36)<br> Each V/rho on FFT grid 0.20 Mb ( 13312)<br>
Each G-vector array 0.04 Mb ( 5256)<br> G-vector shells 0.04 Mb ( 5256)<br> Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 0.25 Mb ( 135, 120)<br>
Each subspace H/S matrix 0.22 Mb ( 120, 120)<br> Each <psi_i|beta_j> matrix 0.02 Mb ( 36, 30)<br> Arrays for rho mixing 1.62 Mb ( 13312, 8)</div>
<div> Initial potential from superposition of free atoms</div>
<div> starting charge 19.97000, renormalised to 20.00000<br> Starting wfc are 26 atomic + 4 random wfc</div>
<div> total cpu time spent up to now is 2.04 secs</div>
<div> per-process dynamical memory: 7.7 Mb</div>
<div> Self-consistent Calculation</div>
<div> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 5.2</div>
<div> Threshold (ethr) on eigenvalues was too large:<br> Diagonalizing with lowered threshold</div>
<div> Davidson diagonalization with overlap<br> ethr = 7.21E-04, avg # of iterations = 1.1</div>
<div> total cpu time spent up to now is 17.11 secs</div>
<div> total energy = -180.05547275 Ry<br> Harris-Foulkes estimate = -180.15409713 Ry<br> estimated scf accuracy < 0.14546748 Ry</div>
<div> iteration # 2 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 7.27E-04, avg # of iterations = 2.6</div>
<div> total cpu time spent up to now is 22.42 secs</div>
<div> total energy = -180.08201004 Ry<br> Harris-Foulkes estimate = -180.08310411 Ry<br> estimated scf accuracy < 0.00157673 Ry</div>
<div> iteration # 3 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 7.88E-06, avg # of iterations = 6.2</div>
<div> total cpu time spent up to now is 34.99 secs</div>
<div> total energy = -180.08234243 Ry<br> Harris-Foulkes estimate = -180.08239032 Ry<br> estimated scf accuracy < 0.00008663 Ry</div>
<div> iteration # 4 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 4.33E-07, avg # of iterations = 2.2</div>
<div> total cpu time spent up to now is 39.67 secs</div>
<div> total energy = -180.08234940 Ry<br> Harris-Foulkes estimate = -180.08234952 Ry<br> estimated scf accuracy < 0.00000068 Ry</div>
<div> iteration # 5 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 3.38E-09, avg # of iterations = 2.1</div>
<div> total cpu time spent up to now is 44.58 secs</div>
<div> total energy = -180.08234965 Ry<br> Harris-Foulkes estimate = -180.08234968 Ry<br> estimated scf accuracy < 0.00000010 Ry</div>
<div> iteration # 6 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 5.00E-10, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 49.37 secs</div>
<div> End of self-consistent calculation</div>
<div> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):</div>
<div> -7.5077 -4.2553 4.8253 12.5286 12.5286 14.2044 14.2044 14.8220<br> 21.7352 23.9498 25.7465 25.7465 26.0251 27.1761 27.5311 27.5311<br> 27.5552 27.5552 27.9377 28.2291 28.2291 28.3829 31.2562 36.6993<br>
36.6993 39.3932 39.3933 41.4102 41.4102 41.6156<br>..................................<br> k = 0.2857 0.5774-0.3182 ( 502 PWs) bands (ev):</div>
<div> -3.8637 -3.8637 6.1211 6.1211 7.9395 7.9395 12.7061 12.7061<br> 22.8290 22.8290 23.7925 23.7925 26.8634 26.8634 28.8438 28.8438<br> 29.1672 29.1672 36.0364 36.0364 37.1475 37.1475 37.9938 37.9938<br>
38.8055 38.8055 39.9043 39.9043 41.2094 41.2094</div>
<div> the Fermi energy is 23.2963 ev</div>
<div>! total energy = -180.08234966 Ry<br> Harris-Foulkes estimate = -180.08234967 Ry<br> estimated scf accuracy < 9.8E-09 Ry</div>
<div> The total energy is the sum of the following terms:</div>
<div> one-electron contribution = 31.54953500 Ry<br> hartree contribution = 3.68728415 Ry<br> xc contribution = -98.07090733 Ry<br> ewald contribution = -117.24829605 Ry<br>
smearing contrib. (-TS) = 0.00003456 Ry</div>
<div> convergence has been achieved in 6 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P= 356.42<br> 0.00262856 0.00000000 0.00000000 386.67 0.00 0.00<br> 0.00000000 0.00262856 0.00000000 0.00 386.67 0.00<br>
0.00000000 0.00000000 0.00201147 0.00 0.00 295.90</div>
<div><br> BFGS Geometry Optimization</div>
<div> number of scf cycles = 1<br> number of bfgs steps = 0</div>
<div> enthalpy new = -179.2700254431 Ry</div>
<div> new trust radius = 0.2000000000 bohr<br> new conv_thr = 0.0000000100 Ry</div>
<div> new unit-cell volume = 214.73402 a.u.^3 ( 31.82030 Ang^3 )</div>
<div>CELL_PARAMETERS (alat)<br> 0.972380845 0.000000000 0.000000000<br> -0.486190423 0.842106514 0.000000000<br> 0.000000000 0.000000000 1.493252878</div>
<div>ATOMIC_POSITIONS (crystal)<br>Ba 0.333333333 0.666666667 0.250000000<br>Ba 0.666666667 0.333333333 0.750000000</div>
<div> </div>
<div> Writing output data file ba.save<br> NEW-OLD atomic charge density approx. for the potential<br> NEW k-points:<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755<br> ..........................<br>
k( 120) = ( 0.2938296 0.5937491 -0.3348395), wk = 0.0076531<br> extrapolated charge 17.74385, renormalised to 20.00000</div>
<div> total cpu time spent up to now is 51.94 secs</div>
<div> per-process dynamical memory: 6.8 Mb</div>
<div> Self-consistent Calculation</div>
<div> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-06, avg # of iterations = 8.5</div>
<div> total cpu time spent up to now is 68.08 secs</div>
<div> total energy = -179.97041147 Ry<br> Harris-Foulkes estimate = -177.83374248 Ry<br> estimated scf accuracy < 0.03695251 Ry</div>
<div> iteration # 2 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.85E-04, avg # of iterations = 4.8</div>
<div> total cpu time spent up to now is 78.31 secs</div>
<div> total energy = -180.02045962 Ry<br> Harris-Foulkes estimate = -180.03224157 Ry<br> estimated scf accuracy < 0.02356776 Ry</div>
<div> iteration # 3 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.18E-04, avg # of iterations = 2.2</div>
<div> total cpu time spent up to now is 82.89 secs</div>
<div> total energy = -180.01971209 Ry<br> Harris-Foulkes estimate = -180.02210285 Ry<br> estimated scf accuracy < 0.00370170 Ry</div>
<div> iteration # 4 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.85E-05, avg # of iterations = 4.1</div>
<div> total cpu time spent up to now is 89.82 secs</div>
<div> total energy = -180.02038207 Ry<br> Harris-Foulkes estimate = -180.02040479 Ry<br> estimated scf accuracy < 0.00004705 Ry</div>
<div> iteration # 5 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.35E-07, avg # of iterations = 2.6</div>
<div> total cpu time spent up to now is 95.23 secs</div>
<div> total energy = -180.02038810 Ry<br> Harris-Foulkes estimate = -180.02039556 Ry<br> estimated scf accuracy < 0.00000846 Ry</div>
<div> iteration # 6 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 4.23E-08, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 100.06 secs</div>
<div> total energy = -180.02039034 Ry<br> Harris-Foulkes estimate = -180.02039133 Ry<br> estimated scf accuracy < 0.00000130 Ry</div>
<div> iteration # 7 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 6.52E-09, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 104.86 secs</div>
<div> total energy = -180.02039065 Ry<br> Harris-Foulkes estimate = -180.02039066 Ry<br> estimated scf accuracy < 0.00000002 Ry</div>
<div> iteration # 8 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 8.60E-11, avg # of iterations = 1.7</div>
<div> total cpu time spent up to now is 109.07 secs</div>
<div> End of self-consistent calculation</div>
<div> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):</div>
<div> -5.9352 -1.5838 6.3491 15.1342 15.1342 17.3993 17.3993 18.5458<br> 23.8348 25.7969 27.8380 28.1470 28.1470 29.7371 29.7371 30.2050<br> 30.2050 30.2872 30.2872 30.5813 31.5261 31.6805 34.0063 40.1211<br>
40.1211 43.4906 43.4906 44.4380 45.4547 45.5237<br>.................................</div>
<div> k = 0.2938 0.5937-0.3348 ( 502 PWs) bands (ev):</div>
<div> -1.3659 -1.3659 7.7590 7.7590 9.9393 9.9393 15.8344 15.8344<br> 25.4841 25.4841 26.3126 26.3126 29.2729 29.2729 31.4118 31.4118<br> 31.5406 31.5406 39.6484 39.6484 41.0258 41.0258 41.4271 41.4271<br>
42.4194 42.4194 43.1321 43.1321 44.4583 44.4583</div>
<div> the Fermi energy is 25.6489 ev</div>
<div>! total energy = -180.02039065 Ry<br> Harris-Foulkes estimate = -180.02039065 Ry<br> estimated scf accuracy < 1.0E-09 Ry</div>
<div> The total energy is the sum of the following terms:</div>
<div> one-electron contribution = 36.88903660 Ry<br> hartree contribution = 2.91419118 Ry<br> xc contribution = -98.35334426 Ry<br> ewald contribution = -121.47020511 Ry<br>
smearing contrib. (-TS) = -0.00006906 Ry</div>
<div> convergence has been achieved in 8 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P= 421.03<br> 0.00318745 0.00000000 0.00000000 468.89 0.00 0.00<br> 0.00000000 0.00318745 0.00000000 0.00 468.89 0.00<br>
0.00000000 0.00000000 0.00221141 0.00 0.00 325.31</div>
<div><br> number of scf cycles = 2<br> number of bfgs steps = 1</div>
<div> enthalpy old = -179.2700254431 Ry<br> enthalpy new = -179.2905244161 Ry</div>
<div> CASE: enthalpy_new < enthalpy_old</div>
<div> new trust radius = 0.6259677229 bohr<br> new conv_thr = 0.0000000010 Ry</div>
<div> new unit-cell volume = 156.64138 a.u.^3 ( 23.21186 Ang^3 )</div>
<div>CELL_PARAMETERS (alat)<br> 0.917924413 0.000000000 0.000000000<br> -0.458962207 0.794945860 0.000000000<br> 0.000000000 0.000000000 1.222356706</div>
<div>ATOMIC_POSITIONS (crystal)<br>Ba 0.333333333 0.666666667 0.250000000<br>Ba 0.666666667 0.333333333 0.750000000</div>
<div> </div>
<div> Writing output data file ba.save<br> NEW-OLD atomic charge density approx. for the potential<br> NEW k-points:<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755<br> ...............................<br>
k( 120) = ( 0.3112612 0.6289737 -0.4090459), wk = 0.0076531</div>
<div> negative rho (up, down): 0.677E-01 0.000E+00<br> extrapolated charge 12.59385, renormalised to 20.00000</div>
<div> total cpu time spent up to now is 111.68 secs</div>
<div> per-process dynamical memory: 6.8 Mb</div>
<div> Self-consistent Calculation</div>
<div> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-06, avg # of iterations = 9.8</div>
<div> total cpu time spent up to now is 133.65 secs</div>
<div> total energy = -179.47443727 Ry<br> Harris-Foulkes estimate = -172.02041237 Ry<br> estimated scf accuracy < 0.93334584 Ry</div>
<div> iteration # 2 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 4.67E-03, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 138.56 secs</div>
<div> total energy = -179.88867067 Ry<br> Harris-Foulkes estimate = -179.95675136 Ry<br> estimated scf accuracy < 0.11333799 Ry</div>
<div> iteration # 3 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 5.67E-04, avg # of iterations = 1.5</div>
<div> total cpu time spent up to now is 142.62 secs</div>
<div> total energy = -179.90133852 Ry<br> Harris-Foulkes estimate = -179.90341794 Ry<br> estimated scf accuracy < 0.00351700 Ry</div>
<div> iteration # 4 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.76E-05, avg # of iterations = 3.8</div>
<div> total cpu time spent up to now is 149.90 secs</div>
<div> total energy = -179.90233358 Ry<br> Harris-Foulkes estimate = -179.90233707 Ry<br> estimated scf accuracy < 0.00006717 Ry</div>
<div> iteration # 5 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 3.36E-07, avg # of iterations = 1.6</div>
<div> total cpu time spent up to now is 154.02 secs</div>
<div> total energy = -179.90233517 Ry<br> Harris-Foulkes estimate = -179.90233792 Ry<br> estimated scf accuracy < 0.00000590 Ry</div>
<div> iteration # 6 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.95E-08, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 158.80 secs</div>
<div> total energy = -179.90233645 Ry<br> Harris-Foulkes estimate = -179.90233677 Ry<br> estimated scf accuracy < 0.00000045 Ry</div>
<div> iteration # 7 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.26E-09, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 163.46 secs</div>
<div> total energy = -179.90233654 Ry<br> Harris-Foulkes estimate = -179.90233655 Ry<br> estimated scf accuracy < 2.0E-09 Ry</div>
<div> iteration # 8 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 9.84E-12, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 168.35 secs</div>
<div> End of self-consistent calculation</div>
<div> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):<br>....................................</div>
<div> k = 0.3113 0.6290-0.4090 ( 502 PWs) bands (ev):</div>
<div> 6.5449 6.5449 12.9235 12.9235 16.6333 16.6333 28.0681 28.0681<br> 34.9379 34.9379 36.1481 36.1481 36.4713 36.4713 38.1682 38.1682<br> 39.5333 39.5333 51.6150 51.6150 52.1986 52.1986 53.3102 53.3102<br>
54.3922 54.3922 55.1422 55.1422 56.9701 56.9701</div>
<div> the Fermi energy is 33.6028 ev</div>
<div>! total energy = -179.90233655 Ry<br> Harris-Foulkes estimate = -179.90233655 Ry<br> estimated scf accuracy < 1.8E-11 Ry</div>
<div> The total energy is the sum of the following terms:</div>
<div> one-electron contribution = 52.48807247 Ry<br> hartree contribution = 1.47883554 Ry<br> xc contribution = -99.48143242 Ry<br> ewald contribution = -134.38785054 Ry<br>
smearing contrib. (-TS) = 0.00003841 Ry</div>
<div> convergence has been achieved in 8 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P= 94.16<br> -0.00125433 0.00000000 0.00000000 -184.52 0.00 0.00<br> 0.00000000 -0.00125433 0.00000000 0.00 -184.52 0.00<br>
0.00000000 0.00000000 0.00442894 0.00 0.00 651.52</div>
<div><br> number of scf cycles = 3<br> number of bfgs steps = 2</div>
<div> enthalpy old = -179.2905244161 Ry<br> enthalpy new = -179.3699232118 Ry</div>
<div> CASE: enthalpy_new < enthalpy_old</div>
<div> new trust radius = 0.8000000000 bohr<br> new conv_thr = 0.0000000010 Ry</div>
<div> new unit-cell volume = 104.85025 a.u.^3 ( 15.53720 Ang^3 )</div>
<div>CELL_PARAMETERS (alat)<br> 0.859403261 0.000000000 0.000000000<br> -0.429701630 0.744265056 0.000000000<br> 0.000000000 0.000000000 0.933427905</div>
<div>ATOMIC_POSITIONS (crystal)<br>Ba 0.333333333 0.666666667 0.250000000<br>Ba 0.666666667 0.333333333 0.750000000</div>
<div> </div>
<div> Writing output data file ba.save<br> NEW-OLD atomic charge density approx. for the potential<br> NEW k-points:<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755<br> k( 2) = ( 0.0000000 0.0000000 0.1339150), wk = 0.0025510<br>
..............................<br> k( 120) = ( 0.3324566 0.6718037 -0.5356600), wk = 0.0076531</div>
<div> negative rho (up, down): 0.351E+00 0.000E+00<br> extrapolated charge 10.13575, renormalised to 20.00000</div>
<div> total cpu time spent up to now is 170.97 secs</div>
<div> per-process dynamical memory: 6.8 Mb</div>
<div> Self-consistent Calculation</div>
<div> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-06, avg # of iterations = 10.6</div>
<div> negative rho (up, down): 0.130E-01 0.000E+00</div>
<div> total cpu time spent up to now is 193.72 secs</div>
<div> total energy = -179.24824037 Ry<br> Harris-Foulkes estimate = -168.88154073 Ry<br> estimated scf accuracy < 2.18401744 Ry</div>
<div> iteration # 2 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 198.42 secs</div>
<div> total energy = -179.69005728 Ry<br> Harris-Foulkes estimate = -179.86172588 Ry<br> estimated scf accuracy < 0.29293488 Ry</div>
<div> iteration # 3 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.46E-03, avg # of iterations = 1.8</div>
<div> total cpu time spent up to now is 202.74 secs</div>
<div> total energy = -179.74060594 Ry<br> Harris-Foulkes estimate = -179.74228940 Ry<br> estimated scf accuracy < 0.00489558 Ry</div>
<div> iteration # 4 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.45E-05, avg # of iterations = 4.3</div>
<div> total cpu time spent up to now is 210.28 secs</div>
<div> total energy = -179.74103742 Ry<br> Harris-Foulkes estimate = -179.74114368 Ry<br> estimated scf accuracy < 0.00023344 Ry</div>
<div> iteration # 5 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.17E-06, avg # of iterations = 2.1</div>
<div> total cpu time spent up to now is 214.75 secs</div>
<div> total energy = -179.74107283 Ry<br> Harris-Foulkes estimate = -179.74107660 Ry<br> estimated scf accuracy < 0.00000767 Ry</div>
<div> iteration # 6 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 3.83E-08, avg # of iterations = 1.9</div>
<div> total cpu time spent up to now is 219.39 secs</div>
<div> total energy = -179.74107448 Ry<br> Harris-Foulkes estimate = -179.74107457 Ry<br> estimated scf accuracy < 0.00000016 Ry</div>
<div> iteration # 7 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 7.81E-10, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 223.97 secs</div>
<div> total energy = -179.74107452 Ry<br> Harris-Foulkes estimate = -179.74107452 Ry<br> estimated scf accuracy < 2.0E-09 Ry</div>
<div> iteration # 8 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.02E-11, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 228.59 secs</div>
<div> End of self-consistent calculation</div>
<div> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):</div>
<div> 5.5692 23.0444 29.6262 31.2173 31.2173 38.1786 38.2595 39.6413<br> 39.6413 44.3136 46.3391 46.3391 48.7016 48.7016 49.9016 49.9016<br> 55.6021 55.7915 55.7915 60.5507 63.8747 67.5483 67.9935 68.6188<br>
71.0641 80.9428 80.9428 84.4543 84.4543 86.7874<br>,,,,,,,,,,,,,<br> k = 0.3325 0.6718-0.5357 ( 502 PWs) bands (ev):</div>
<div> 18.3684 18.3684 21.8538 21.8538 27.6028 27.6028 42.4759 42.4759<br> 44.0063 44.0063 46.9012 46.9012 51.8586 51.8586 53.2917 53.2917<br> 61.2534 61.2534 63.0859 63.0859 67.4868 67.4868 67.9459 67.9459<br>
71.7649 71.7649 74.7165 74.7165 78.4559 78.4559</div>
<div> the Fermi energy is 44.3659 ev</div>
<div>! total energy = -179.74107452 Ry<br> Harris-Foulkes estimate = -179.74107452 Ry<br> estimated scf accuracy < 1.0E-10 Ry</div>
<div> The total energy is the sum of the following terms:</div>
<div> one-electron contribution = 73.05190263 Ry<br> hartree contribution = 1.17111934 Ry<br> xc contribution = -101.75584475 Ry<br> ewald contribution = -152.20821369 Ry<br>
smearing contrib. (-TS) = -0.00003804 Ry</div>
<div> convergence has been achieved in 8 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P=-1463.24<br> -0.02144561 0.00000000 0.00000000 -3154.76 0.00 0.00<br> 0.00000000 -0.02144561 0.00000000 0.00 -3154.76 0.00<br>
0.00000000 0.00000000 0.01305057 0.00 0.00 1919.80</div>
<div><br> number of scf cycles = 4<br> number of bfgs steps = 3</div>
<div> enthalpy old = -179.3699232118 Ry<br> enthalpy new = -179.3846956927 Ry</div>
<div> CASE: enthalpy_new < enthalpy_old</div>
<div> new trust radius = 0.8000000000 bohr<br> new conv_thr = 0.0000000010 Ry</div>
<div> new unit-cell volume = 71.19555 a.u.^3 ( 10.55009 Ang^3 )</div>
<div>CELL_PARAMETERS (alat)<br> 0.812946837 0.000000000 0.000000000<br> -0.406473419 0.704032613 0.000000000<br> 0.000000000 0.000000000 0.708327035</div>
<div>ATOMIC_POSITIONS (crystal)<br>Ba 0.333333333 0.666666667 0.250000000<br>Ba 0.666666667 0.333333333 0.750000000</div>
<div> </div>
<div> Writing output data file ba.save<br> NEW-OLD atomic charge density approx. for the potential<br> NEW k-points:<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755<br> .........................<br>
k( 120) = ( 0.3514551 0.7101944 -0.7058886), wk = 0.0076531</div>
<div> negative rho (up, down): 0.274E+00 0.000E+00<br> extrapolated charge 10.56002, renormalised to 20.00000</div>
<div> total cpu time spent up to now is 231.19 secs</div>
<div> per-process dynamical memory: 6.8 Mb</div>
<div> Self-consistent Calculation</div>
<div> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-06, avg # of iterations = 9.4</div>
<div> negative rho (up, down): 0.272E-01 0.000E+00</div>
<div> total cpu time spent up to now is 250.50 secs</div>
<div> total energy = -178.64688266 Ry<br> Harris-Foulkes estimate = -167.34159333 Ry<br> estimated scf accuracy < 1.44120252 Ry</div>
<div> iteration # 2 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 7.21E-03, avg # of iterations = 2.1</div>
<div> negative rho (up, down): 0.251E-02 0.000E+00</div>
<div> total cpu time spent up to now is 255.41 secs</div>
<div> total energy = -179.10663630 Ry<br> Harris-Foulkes estimate = -179.40324157 Ry<br> estimated scf accuracy < 0.53596630 Ry</div>
<div> iteration # 3 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.68E-03, avg # of iterations = 1.1</div>
<div> total cpu time spent up to now is 259.46 secs</div>
<div> total energy = -179.17020799 Ry<br> Harris-Foulkes estimate = -179.18027458 Ry<br> estimated scf accuracy < 0.01870046 Ry</div>
<div> iteration # 4 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 9.35E-05, avg # of iterations = 2.6</div>
<div> total cpu time spent up to now is 264.74 secs</div>
<div> total energy = -179.17306320 Ry<br> Harris-Foulkes estimate = -179.17425111 Ry<br> estimated scf accuracy < 0.00156877 Ry</div>
<div> iteration # 5 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 7.84E-06, avg # of iterations = 2.2</div>
<div> total cpu time spent up to now is 269.98 secs</div>
<div> total energy = -179.17349690 Ry<br> Harris-Foulkes estimate = -179.17369743 Ry<br> estimated scf accuracy < 0.00031491 Ry</div>
<div> iteration # 6 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.57E-06, avg # of iterations = 1.2</div>
<div> total cpu time spent up to now is 273.86 secs</div>
<div> total energy = -179.17355726 Ry<br> Harris-Foulkes estimate = -179.17355727 Ry<br> estimated scf accuracy < 0.00000006 Ry</div>
<div> iteration # 7 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.80E-10, avg # of iterations = 3.0</div>
<div> total cpu time spent up to now is 279.89 secs</div>
<div> total energy = -179.17355744 Ry<br> Harris-Foulkes estimate = -179.17355745 Ry<br> estimated scf accuracy < 0.00000002 Ry</div>
<div> iteration # 8 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 8.57E-11, avg # of iterations = 1.0</div>
<div> total cpu time spent up to now is 283.60 secs</div>
<div> total energy = -179.17355744 Ry<br> Harris-Foulkes estimate = -179.17355744 Ry<br> estimated scf accuracy < 6.2E-09 Ry</div>
<div> iteration # 9 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 3.12E-11, avg # of iterations = 1.0</div>
<div> total cpu time spent up to now is 287.35 secs</div>
<div> End of self-consistent calculation</div>
<div> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):</div>
<div> 15.4481 39.7850 44.0999 44.0999 46.0647 50.1706 51.4429 51.4429<br> 58.1753 58.1753 58.2773 64.5063 64.5063 68.6558 68.6558 74.0360<br> 74.0360 74.6890 75.9570 76.5327 78.1704 84.8112 89.6712 98.7488<br>
103.0497 103.0497 108.9915 108.9915 110.1470 114.6047<br>................................<br> k = 0.3515 0.7102-0.7059 ( 502 PWs) bands (ev):</div>
<div> 33.7648 33.7648 35.4623 35.4623 42.9595 42.9595 51.9894 51.9894<br> 54.3233 54.3233 62.7888 62.7888 71.2510 71.2510 72.5335 72.5335<br> 77.6884 77.6884 80.9953 80.9953 83.6399 83.6399 87.9481 87.9481<br>
94.2206 94.2206 101.3399 101.3399 106.5786 106.5786</div>
<div> the Fermi energy is 59.3072 ev</div>
<div>! total energy = -179.17355744 Ry<br> Harris-Foulkes estimate = -179.17355744 Ry<br> estimated scf accuracy < 1.2E-10 Ry</div>
<div> The total energy is the sum of the following terms:</div>
<div> one-electron contribution = 95.21570945 Ry<br> hartree contribution = 2.07799243 Ry<br> xc contribution = -105.27402935 Ry<br> ewald contribution = -171.19320324 Ry<br>
smearing contrib. (-TS) = -0.00002673 Ry</div>
<div> convergence has been achieved in 9 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P= 9145.21<br> 0.06562285 0.00000000 0.00000000 9653.45 0.00 0.00<br> 0.00000000 0.06562285 0.00000000 0.00 9653.45 0.00<br>
0.00000000 0.00000000 0.05525797 0.00 0.00 8128.73</div>
<div><br> number of scf cycles = 5<br> number of bfgs steps = 4</div>
<div> enthalpy old = -179.3846956927 Ry<br> enthalpy new = -178.9315686586 Ry</div>
<div> CASE: enthalpy_new > enthalpy_old</div>
<div> new trust radius = 0.0384028778 bohr<br> new conv_thr = 0.0000000010 Ry</div>
<div> new unit-cell volume = 103.49817 a.u.^3 ( 15.33685 Ang^3 )</div>
<div>CELL_PARAMETERS (alat)<br> 0.857682746 0.000000000 0.000000000<br> -0.428841373 0.742775046 0.000000000<br> 0.000000000 0.000000000 0.925091288</div>
<div>ATOMIC_POSITIONS (crystal)<br>Ba 0.333333333 0.666666667 0.250000000<br>Ba 0.666666667 0.333333333 0.750000000</div>
<div> </div>
<div> Writing output data file ba.save<br> NEW-OLD atomic charge density approx. for the potential<br> NEW k-points:<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755<br> ...................................<br>
k( 120) = ( 0.3331235 0.6731513 -0.5404872), wk = 0.0076531<br> extrapolated charge 26.23280, renormalised to 20.00000</div>
<div> total cpu time spent up to now is 289.95 secs</div>
<div> per-process dynamical memory: 6.8 Mb</div>
<div> Self-consistent Calculation</div>
<div> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-06, avg # of iterations = 9.7<br>.........................</div>
<div> iteration # 8 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.73E-11, avg # of iterations = 1.0</div>
<div> total cpu time spent up to now is 342.11 secs</div>
<div> End of self-consistent calculation</div>
<div> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):</div>
<div> 5.8273 23.5040 30.4240 31.5696 31.5696 38.4142 38.5967 40.0372<br> 40.0372 44.9606 46.7839 46.7839 49.0936 49.0936 50.5079 50.5079<br> 56.1462 56.2944 56.2944 61.1463 64.5519 68.2284 68.2619 69.2114<br>
72.4177 81.9375 81.9375 85.2932 85.2932 87.5564<br>........................... (ev):</div>
<div> 17.1914 18.3584 23.1111 24.3348 25.6382 30.4686 41.5415 42.2213<br> 45.1268 46.1126 46.8533 47.7179 49.5076 50.8922 51.6181 59.0630<br> 61.5914 62.3802 64.2027 64.6797 66.4074 68.1675 68.3861 69.6784<br>
71.3278 72.1637 75.5506 75.8883 77.4138 78.5614</div>
<div> k = 0.3331 0.6732-0.5405 ( 502 PWs) bands (ev):</div>
<div> 18.8082 18.8082 22.2113 22.2113 28.0309 28.0309 42.7774 42.7774<br> 44.2743 44.2743 47.3200 47.3200 52.6149 52.6149 53.8894 53.8894<br> 61.6755 61.6755 63.8138 63.8138 67.9827 67.9827 68.5344 68.5344<br>
72.1968 72.1968 75.4449 75.4449 79.3829 79.3829</div>
<div> the Fermi energy is 44.7773 ev</div>
<div>! total energy = -179.73781004 Ry<br> Harris-Foulkes estimate = -179.73781004 Ry<br> estimated scf accuracy < 7.7E-10 Ry</div>
<div> The total energy is the sum of the following terms:</div>
<div> one-electron contribution = 73.74379969 Ry<br> hartree contribution = 1.18401837 Ry<br> xc contribution = -101.85015411 Ry<br> ewald contribution = -152.81538341 Ry<br>
smearing contrib. (-TS) = -0.00009058 Ry</div>
<div> convergence has been achieved in 8 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P=-1435.79<br> -0.02113062 0.00000000 0.00000000 -3108.42 0.00 0.00<br> 0.00000000 -0.02113062 0.00000000 0.00 -3108.42 0.00<br>
0.00000000 0.00000000 0.01298040 0.00 0.00 1909.48</div>
<div><br> number of scf cycles = 6<br> number of bfgs steps = 4</div>
<div> enthalpy old = -179.3846956927 Ry<br> enthalpy new = -179.3860268628 Ry</div>
<div> CASE: enthalpy_new < enthalpy_old</div>
<div> new trust radius = 0.0896283779 bohr<br> new conv_thr = 0.0000000010 Ry</div>
<div> new unit-cell volume = 99.43360 a.u.^3 ( 14.73454 Ang^3 )</div>
<div>CELL_PARAMETERS (alat)<br> 0.852195584 0.000000000 0.000000000<br> -0.426097792 0.738023025 0.000000000<br> 0.000000000 0.000000000 0.900243251</div>
<div>ATOMIC_POSITIONS (crystal)<br>Ba 0.333333333 0.666666667 0.250000000<br>Ba 0.666666667 0.333333333 0.750000000</div>
<div> </div>
<div> Writing output data file ba.save<br> NEW-OLD atomic charge density approx. for the potential<br> NEW k-points:<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755<br> ..........................<br>
k( 119) = ( 0.3352684 0.6774856 0.4165541), wk = 0.0153061<br> k( 120) = ( 0.3352684 0.6774856 -0.5554054), wk = 0.0076531<br> extrapolated charge 19.18368, renormalised to 20.00000</div>
<div> total cpu time spent up to now is 344.73 secs</div>
<div> per-process dynamical memory: 6.8 Mb</div>
<div> Self-consistent Calculation</div>
<div> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-06, avg # of iterations = 6.4</div>
<div> total cpu time spent up to now is 356.64 secs</div>
<div> total energy = -179.72530352 Ry<br> Harris-Foulkes estimate = -178.59036770 Ry<br> estimated scf accuracy < 0.00250457 Ry</div>
<div> iteration # 2 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.25E-05, avg # of iterations = 2.4</div>
<div> total cpu time spent up to now is 362.99 secs</div>
<div> total energy = -179.72796316 Ry<br> Harris-Foulkes estimate = -179.72886706 Ry<br> estimated scf accuracy < 0.00197369 Ry</div>
<div> iteration # 3 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 9.87E-06, avg # of iterations = 1.0</div>
<div> total cpu time spent up to now is 366.76 secs</div>
<div> total energy = -179.72795336 Ry<br> Harris-Foulkes estimate = -179.72811597 Ry<br> estimated scf accuracy < 0.00025632 Ry</div>
<div> iteration # 4 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.28E-06, avg # of iterations = 1.6</div>
<div> total cpu time spent up to now is 370.87 secs</div>
<div> total energy = -179.72800701 Ry<br> Harris-Foulkes estimate = -179.72800770 Ry<br> estimated scf accuracy < 0.00000140 Ry</div>
<div> iteration # 5 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 6.99E-09, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 375.56 secs</div>
<div> total energy = -179.72800737 Ry<br> Harris-Foulkes estimate = -179.72800740 Ry<br> estimated scf accuracy < 0.00000005 Ry</div>
<div> iteration # 6 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.75E-10, avg # of iterations = 1.7</div>
<div> total cpu time spent up to now is 379.85 secs</div>
<div> total energy = -179.72800738 Ry<br> Harris-Foulkes estimate = -179.72800738 Ry<br> estimated scf accuracy < 6.4E-09 Ry</div>
<div> iteration # 7 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 3.19E-11, avg # of iterations = 1.1</div>
<div> total cpu time spent up to now is 383.61 secs</div>
<div> End of self-consistent calculation</div>
<div> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):</div>
<div> 6.6504 24.9563 32.7042 32.7042 32.9176 39.1516 39.6811 41.2824<br> 41.2824 47.0674 48.2089 48.2089 50.2876 50.2876 52.4595 52.4595<br> 57.8283 57.8283 57.8820 62.9031 66.6338 69.1172 70.5208 71.0836<br>
76.6262 84.9178 84.9178 87.8810 87.8810 89.8982</div>
<div> .....................................................</div>
<div> k = 0.3353 0.6775-0.5554 ( 502 PWs) bands (ev):</div>
<div> 20.2020 20.2020 23.3499 23.3499 29.3869 29.3869 43.7260 43.7260<br> 45.1056 45.1056 48.6637 48.6637 54.9654 54.9654 55.7687 55.7687<br> 62.8357 62.8357 66.1346 66.1346 69.5380 69.5380 70.4903 70.4903<br>
73.5784 73.5784 77.7822 77.7822 82.2868 82.2868</div>
<div> the Fermi energy is 46.0891 ev</div>
<div>! total energy = -179.72800738 Ry<br> Harris-Foulkes estimate = -179.72800738 Ry<br> estimated scf accuracy < 1.4E-11 Ry</div>
<div> The total energy is the sum of the following terms:</div>
<div> one-electron contribution = 75.90515140 Ry<br> hartree contribution = 1.22730797 Ry<br> xc contribution = -102.15110174 Ry<br> ewald contribution = -154.70941157 Ry<br>
smearing contrib. (-TS) = 0.00004656 Ry</div>
<div> convergence has been achieved in 7 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P=-1243.50<br> -0.01950049 0.00000000 0.00000000 -2868.62 0.00 0.00<br> 0.00000000 -0.01950049 0.00000000 0.00 -2868.62 0.00<br>
0.00000000 0.00000000 0.01364151 0.00 0.00 2006.74</div>
<div><br> number of scf cycles = 7<br> number of bfgs steps = 5</div>
<div> enthalpy old = -179.3860268628 Ry<br> enthalpy new = -179.3900394018 Ry</div>
<div> CASE: enthalpy_new < enthalpy_old</div>
<div> new trust radius = 0.0109747992 bohr<br> new conv_thr = 0.0000000010 Ry</div>
<div> new unit-cell volume = 98.87261 a.u.^3 ( 14.65141 Ang^3 )</div>
<div>CELL_PARAMETERS (alat)<br> 0.850178895 0.000000000 0.000000000<br> -0.425089447 0.736276520 0.000000000<br> 0.000000000 0.000000000 0.899416045</div>
<div>ATOMIC_POSITIONS (crystal)<br>Ba 0.333333333 0.666666667 0.250000000<br>Ba 0.666666667 0.333333333 0.750000000</div>
<div><br>................................<br> k = 0.3454 0.6980-0.5528 ( 502 PWs) bands (ev):</div>
<div> 22.4024 22.4024 25.2682 25.2682 31.1297 31.1297 45.2919 45.2919<br> 47.0063 47.0063 51.4668 51.4668 56.5583 56.5583 58.1957 58.1957<br> 66.0015 66.0015 68.5914 68.5914 72.2169 72.2169 73.4280 73.4280<br>
76.8283 76.8283 82.1497 82.1497 84.8128 84.8128</div>
<div> the Fermi energy is 48.2425 ev</div>
<div>! total energy = -179.87009059 Ry<br> Harris-Foulkes estimate = -179.87009059 Ry<br> estimated scf accuracy < 3.3E-10 Ry</div>
<div> The total energy is the sum of the following terms:</div>
<div> one-electron contribution = 79.38355670 Ry<br> hartree contribution = 1.09698186 Ry<br> xc contribution = -102.51125420 Ry<br> ewald contribution = -157.83932552 Ry<br>
smearing contrib. (-TS) = -0.00004943 Ry</div>
<div> convergence has been achieved in 6 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P=-1504.97<br> -0.02700114 0.00000000 0.00000000 -3972.00 0.00 0.00<br> 0.00000000 -0.02700114 0.00000000 0.00 -3972.00 0.00<br>
0.00000000 0.00000000 0.02331060 0.00 0.00 3429.11</div>
<div><br> number of scf cycles = 10<br> number of bfgs steps = 8</div>
<div> enthalpy old = -179.4233882564 Ry<br> enthalpy new = -179.5501846961 Ry</div>
<div> CASE: enthalpy_new < enthalpy_old</div>
<div> uphill step: resetting bfgs history</div>
<div> new trust radius = 0.3040181881 bohr<br> new conv_thr = 0.0000000010 Ry</div>
<div> new unit-cell volume = 86.21408 a.u.^3 ( 12.77561 Ang^3 )</div>
<div>CELL_PARAMETERS (alat)<br> 0.776108374 0.000000000 0.000000000<br> -0.388054187 0.672129568 0.000000000<br> 0.000000000 0.000000000 0.941106458</div>
<div>ATOMIC_POSITIONS (crystal)<br>Ba 0.333333333 0.666666667 0.250000000<br>Ba 0.666666667 0.333333333 0.750000000</div>
<div> </div>
<div> Writing output data file ba.save<br> NEW-OLD atomic charge density approx. for the potential<br> NEW k-points:<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755<br> ...........................................<br>
k( 117) = ( 0.3681371 0.7439042 0.1328224), wk = 0.0153061<br> k( 118) = ( 0.3681371 0.7439042 0.2656448), wk = 0.0153061<br> k( 119) = ( 0.3681371 0.7439042 0.3984671), wk = 0.0153061<br>
k( 120) = ( 0.3681371 0.7439042 -0.5312895), wk = 0.0076531</div>
<div> negative rho (up, down): 0.371E-04 0.000E+00<br> extrapolated charge 18.16884, renormalised to 20.00000</div>
<div> total cpu time spent up to now is 494.17 secs</div>
<div> per-process dynamical memory: 6.8 Mb</div>
<div> Self-consistent Calculation</div>
<div> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-06, avg # of iterations = 7.1</div>
<div> total cpu time spent up to now is 508.36 secs</div>
<div> total energy = -180.41109586 Ry<br> Harris-Foulkes estimate = -177.72216011 Ry<br> estimated scf accuracy < 0.01754800 Ry</div>
<div> iteration # 2 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 8.77E-05, avg # of iterations = 1.7</div>
<div> total cpu time spent up to now is 512.61 secs</div>
<div> total energy = -180.41335267 Ry<br> Harris-Foulkes estimate = -180.41536174 Ry<br> estimated scf accuracy < 0.00337610 Ry</div>
<div> iteration # 3 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.69E-05, avg # of iterations = 1.5</div>
<div> total cpu time spent up to now is 516.65 secs</div>
<div> total energy = -180.41399060 Ry<br> Harris-Foulkes estimate = -180.41402125 Ry<br> estimated scf accuracy < 0.00009018 Ry</div>
<div> iteration # 4 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 4.51E-07, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 521.12 secs</div>
<div> total energy = -180.41399339 Ry<br> Harris-Foulkes estimate = -180.41399784 Ry<br> estimated scf accuracy < 0.00000757 Ry</div>
<div> iteration # 5 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 3.78E-08, avg # of iterations = 1.4</div>
<div> total cpu time spent up to now is 525.10 secs</div>
<div> total energy = -180.41399488 Ry<br> Harris-Foulkes estimate = -180.41399492 Ry<br> estimated scf accuracy < 0.00000007 Ry</div>
<div> iteration # 6 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 3.72E-10, avg # of iterations = 2.0</div>
<div> total cpu time spent up to now is 529.88 secs</div>
<div> total energy = -180.41399490 Ry<br> Harris-Foulkes estimate = -180.41399490 Ry<br> estimated scf accuracy < 2.9E-09 Ry</div>
<div> iteration # 7 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.43E-11, avg # of iterations = 1.7</div>
<div> total cpu time spent up to now is 534.13 secs</div>
<div> End of self-consistent calculation</div>
<div> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):</div>
<div> 10.5903 27.8923 35.3558 41.0175 41.0175 41.9370 45.6343 47.7989<br> 49.2716 49.2716 51.5264 51.5264 59.3229 59.3229 59.9404 61.6118<br> 61.6118 65.5152 65.5152 68.8216 71.1947 78.5151 78.7591 78.9498<br>
86.3196 89.9888 89.9888 96.1866 96.1866 102.2057<br>..............................<br> k = 0.3681 0.7439-0.5313 ( 502 PWs) bands (ev):</div>
<div> 26.3154 26.3154 28.7150 28.7150 33.9755 33.9755 47.7289 47.7289<br> 50.8330 50.8330 56.6835 56.6835 57.3178 57.3178 63.1801 63.1801<br> 71.2200 71.2200 73.4262 73.4262 77.5386 77.5386 79.2452 79.2452<br>
83.6995 83.6995 87.3000 87.3000 90.4433 90.4433</div>
<div> the Fermi energy is 52.0804 ev</div>
<div>! total energy = -180.41399490 Ry<br> Harris-Foulkes estimate = -180.41399490 Ry<br> estimated scf accuracy < 3.5E-11 Ry</div>
<div> The total energy is the sum of the following terms:</div>
<div> one-electron contribution = 85.13306007 Ry<br> hartree contribution = 0.86893274 Ry<br> xc contribution = -103.08656155 Ry<br> ewald contribution = -163.32944264 Ry<br>
smearing contrib. (-TS) = 0.00001649 Ry</div>
<div> convergence has been achieved in 7 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P=-3012.21<br> -0.04937157 0.00000000 0.00000000 -7262.81 0.00 0.00<br> 0.00000000 -0.04937157 0.00000000 0.00 -7262.81 0.00<br>
0.00000000 0.00000000 0.03731345 0.00 0.00 5489.00</div>
<div><br> number of scf cycles = 11<br> number of bfgs steps = 9</div>
<div> enthalpy old = -179.5501846961 Ry<br> enthalpy new = -180.1209591443 Ry</div>
<div> CASE: enthalpy_new < enthalpy_old</div>
<div> uphill step: resetting bfgs history</div>
<div> new trust radius = 0.8000000000 bohr<br> new conv_thr = 0.0000000010 Ry</div>
<div> new unit-cell volume = 66.74329 a.u.^3 ( 9.89033 Ang^3 )</div>
<div>CELL_PARAMETERS (alat)<br> 0.649713235 0.000000000 0.000000000<br> -0.324856618 0.562668167 0.000000000<br> 0.000000000 0.000000000 1.039607586</div>
<div>ATOMIC_POSITIONS (crystal)<br>Ba 0.333333333 0.666666667 0.250000000<br>Ba 0.666666667 0.333333333 0.750000000</div>
<div><br> </div>
<div> total cpu time spent up to now is 811.37 secs</div>
<div> per-process dynamical memory: 6.8 Mb</div>
<div> Self-consistent Calculation</div>
<div> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-06, avg # of iterations = 2.0</div>
<div> Threshold (ethr) on eigenvalues was too large:<br> Diagonalizing with lowered threshold</div>
<div> Davidson diagonalization with overlap<br> ethr = 2.96E-11, avg # of iterations = 1.0</div>
<div> total cpu time spent up to now is 820.50 secs</div>
<div> total energy = -182.69139351 Ry<br> Harris-Foulkes estimate = -182.69460970 Ry<br> estimated scf accuracy < 5.9E-09 Ry</div>
<div> iteration # 2 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.95E-11, avg # of iterations = 1.9</div>
<div> total cpu time spent up to now is 824.85 secs</div>
<div> End of self-consistent calculation</div>
<div> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):</div>
<div> 23.4963 39.4336 43.7097 45.9873 48.6939 51.3430 65.1151 65.1151<br> 67.0404 67.0404 68.4878 73.6955 73.6955 78.2896 78.2896 83.2015<br> 89.6283 93.6845 93.6845 93.8006 99.7041 99.7041 101.1742 106.0619<br>
112.6475 115.9326 115.9326 116.3172 117.0027 117.0027</div>
<div> k = 0.0000 0.0000 0.1239 ( 512 PWs) bands (ev):</div>
<div> 23.7977 37.2687 44.8125 46.0793 50.4720 50.8940 63.0540 63.0540<br> 69.8561 69.9333 69.9333 71.4542 71.4542 79.7251 79.7251 80.3838<br> 91.6977 94.0275 94.0275 94.1655 97.8107 100.5397 100.5397 105.4469<br>
110.9371 113.2449 113.2449 116.4487 116.4487 118.1884</div>
<div> k = 0.0000 0.0000 0.2478 ( 518 PWs) bands (ev):</div>
<div> 24.7111 34.0545 43.8572 48.2378 50.2151 54.5756 61.4208 61.4208<br> 67.8267 67.8267 73.0383 73.8788 73.8788 76.1091 81.1220 81.1220<br> 91.4583 93.0049 95.1313 95.1313 95.2642 102.6679 102.6679 103.9915<br>
109.1273 109.3394 109.3394 114.9246 114.9246 118.8463</div>
<div> k = 0.0000 0.0000 0.3717 ( 512 PWs) bands (ev):</div>
<div> 26.2453 31.0185 43.8481 46.3102 54.0538 57.5400 61.1212 61.1212<br> 64.5499 64.5499 73.3925 75.7103 77.4652 77.4652 81.2478 81.2478<br> 86.4491 90.8075 97.0380 97.1770 97.1770 101.8808 103.4527 103.4527<br>
107.4355 107.4355 110.2260 112.6760 112.6760 116.3608</div>
<div> k = 0.0000 0.0000-0.4956 ( 494 PWs) bands (ev):</div>
<div> 28.3739 28.3739 44.7219 44.7219 57.2057 57.2057 62.2095 62.2095<br> 62.2095 62.2095 74.3717 74.3717 80.0209 80.0209 80.0209 80.0209<br> 87.1787 87.1787 99.3561 99.3561 100.2141 100.2141 100.2141 100.2141<br>
109.9333 109.9333 109.9333 109.9333 113.1539 113.1539</div>
<div> k = 0.0000 0.1331 0.0000 ( 523 PWs) bands (ev):</div>
<div> 23.8506 40.0094 43.5544 46.9816 49.2087 52.2230 61.4494 65.2719<br> 65.3076 65.6799 73.0071 75.2001 75.3097 76.7139 78.6339 82.3658<br> 90.8658 91.0594 91.9197 93.3569 100.2084 100.9119 102.4395 105.6537<br>
111.8788 113.4201 114.8129 116.3399 116.9433 120.3065</div>
<div> k = 0.0000 0.1331 0.1239 ( 516 PWs) bands (ev):</div>
<div> 24.1506 37.6736 45.7343 46.0518 51.3182 51.4522 60.8957 62.9696<br> 66.5767 68.1061 72.0646 73.6487 74.3804 78.4670 79.8607 81.3074<br> 91.4704 91.4895 92.9815 93.7268 98.7293 101.3482 101.7604 105.0274<br>
109.1807 111.7694 113.8038 117.3215 117.9796 118.9554</div>
<div> k = 0.0000 0.1331 0.2478 ( 512 PWs) bands (ev):</div>
<div> 25.0598 34.4045 44.7859 48.7129 50.5139 55.0468 60.2030 61.4987<br> 66.1471 67.4976 71.9588 74.3350 76.1404 77.4405 80.8166 81.3694<br> 91.0406 93.2180 93.2554 94.6667 94.8753 102.9279 103.9582 104.0553<br>
105.7103 108.1888 112.1429 115.6760 115.9359 119.7202</div>
<div> k = 0.0000 0.1331 0.3717 ( 509 PWs) bands (ev):</div>
<div> 26.5881 31.3553 44.7710 47.1043 54.0015 57.9347 60.2433 61.3165<br> 62.9095 64.7154 74.1188 76.6582 77.1322 78.2525 80.6375 81.2381<br> 86.6882 90.7155 96.0142 96.2465 96.7344 101.1124 102.7883 103.8242<br>
107.1444 107.3338 111.7129 113.4496 113.4712 116.9017</div>
<div> one-electron contribution = 109.52336565 Ry<br> hartree contribution = 1.49054124 Ry<br> xc contribution = -106.63457238 Ry<br> ewald contribution = -187.07078104 Ry<br>
smearing contrib. (-TS) = 0.00005302 Ry</div>
<div> convergence has been achieved in 2 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P= 499.71<br> 0.00339645 0.00000000 0.00000000 499.64 0.00 0.00<br> 0.00000000 0.00339645 0.00000000 0.00 499.64 0.00<br>
0.00000000 0.00000000 0.00339797 0.00 0.00 499.86</div>
<div><br> number of scf cycles = 20<br> number of bfgs steps = 16</div>
<div> enthalpy old = -182.4912648694 Ry<br> enthalpy new = -182.4912650661 Ry</div>
<div> CASE: enthalpy_new < enthalpy_old</div>
<div> small trust_radius: resetting bfgs history</div>
<div> new trust radius = 0.0001000000 bohr<br> new conv_thr = 0.0000000010 Ry</div>
<div> new unit-cell volume = 58.87678 a.u.^3 ( 8.72464 Ang^3 )</div>
<div>CELL_PARAMETERS (alat)<br> 0.619452010 0.000000000 0.000000000<br> -0.309726005 0.536461177 0.000000000<br> 0.000000000 0.000000000 1.008867201</div>
<div>ATOMIC_POSITIONS (crystal)<br>Ba 0.333333333 0.666666667 0.250000000<br>Ba 0.666666667 0.333333333 0.750000000</div>
<div> </div>
<div> Writing output data file ba.save<br> NEW-OLD atomic charge density approx. for the potential<br> NEW k-points:<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755<br> k( 2) = ( 0.0000000 0.0000000 0.1239013), wk = 0.0025510<br>
.....................................<br> k( 117) = ( 0.4612372 0.9320339 0.1239013), wk = 0.0153061<br> k( 118) = ( 0.4612372 0.9320339 0.2478027), wk = 0.0153061<br> k( 119) = ( 0.4612372 0.9320339 0.3717040), wk = 0.0153061<br>
k( 120) = ( 0.4612372 0.9320339 -0.4956054), wk = 0.0076531<br> extrapolated charge 19.99897, renormalised to 20.00000</div>
<div> total cpu time spent up to now is 827.45 secs</div>
<div> per-process dynamical memory: 6.8 Mb</div>
<div> Self-consistent Calculation</div>
<div> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-06, avg # of iterations = 2.0</div>
<div> Threshold (ethr) on eigenvalues was too large:<br> Diagonalizing with lowered threshold</div>
<div> Davidson diagonalization with overlap<br> ethr = 8.89E-12, avg # of iterations = 1.0</div>
<div> total cpu time spent up to now is 836.43 secs</div>
<div> total energy = -182.69138316 Ry<br> Harris-Foulkes estimate = -182.68968251 Ry<br> estimated scf accuracy < 1.8E-09 Ry</div>
<div> iteration # 2 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 8.87E-12, avg # of iterations = 1.0</div>
<div> total cpu time spent up to now is 840.31 secs</div>
<div> End of self-consistent calculation</div>
<div> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):<br>.........................................<br> 40.0361 40.6009 45.7044 50.9501 51.3244 53.3623 56.0773 56.5506<br> 57.0623 69.6559 71.6533 74.0268 80.5679 82.3544 84.5167 88.1500<br>
89.2424 90.9851 92.7797 95.8605 96.7467 105.1969 107.0584 109.6477<br> 111.0721 112.3064 117.1311 119.1127 119.3667 121.4474</div>
<div> k = 0.4612 0.9320 0.2478 ( 505 PWs) bands (ev):</div>
<div> 41.0802 41.8570 46.6542 49.6272 49.6791 52.8809 57.4647 57.7725<br> 58.9601 68.1598 68.6875 70.8414 80.1197 83.5757 84.1667 88.7632<br> 89.7937 90.5846 96.2445 96.4011 100.7054 104.3154 106.5183 106.8621<br>
110.6925 112.2676 115.4366 117.0866 118.0894 119.1179</div>
<div> k = 0.4612 0.9320 0.3717 ( 505 PWs) bands (ev):</div>
<div> 42.6127 43.6312 46.4707 48.0678 49.6040 52.1490 58.4717 58.7590<br> 61.1252 65.9776 66.6406 68.0643 80.4250 83.7784 85.4584 87.1725<br> 89.4676 89.8571 98.2898 100.1461 103.6412 103.9378 106.3023 107.3237<br>
108.9653 111.7138 111.8787 114.3479 117.7829 119.0810</div>
<div> k = 0.4612 0.9320-0.4956 ( 502 PWs) bands (ev):</div>
<div> 44.2159 44.2159 46.3159 46.3159 50.9667 50.9667 58.9664 58.9664<br> 63.4773 63.4773 66.5095 66.5095 82.0172 82.0172 87.1525 87.1525<br> 88.5421 88.5421 100.3385 100.3385 105.1346 105.1346 106.0591 106.0591<br>
109.5068 109.5068 114.0161 114.0161 116.7857 116.7857</div>
<div> the Fermi energy is 69.2055 ev</div>
<div>! total energy = -182.69138316 Ry<br> Harris-Foulkes estimate = -182.69138316 Ry<br> estimated scf accuracy < 1.8E-10 Ry</div>
<div> The total energy is the sum of the following terms:</div>
<div> one-electron contribution = 109.52706926 Ry<br> hartree contribution = 1.49068490 Ry<br> xc contribution = -106.63519409 Ry<br> ewald contribution = -187.07399600 Ry<br>
smearing contrib. (-TS) = 0.00005277 Ry</div>
<div> convergence has been achieved in 2 iterations</div>
<div> Forces acting on atoms (Ry/au):</div>
<div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div>
<div> Total force = 0.000000 Total SCF correction = 0.000000</div>
<div><br> entering subroutine stress ...</div>
<div> total stress (Ry/bohr**3) (kbar) P= 504.36<br> 0.00343665 0.00000000 0.00000000 505.55 0.00 0.00<br> 0.00000000 0.00343665 0.00000000 0.00 505.55 0.00<br>
0.00000000 0.00000000 0.00341231 0.00 0.00 501.97</div>
<div><br> number of scf cycles = 21<br> number of bfgs steps = 17</div>
<div> enthalpy old = -182.4912650661 Ry<br> enthalpy new = -182.4912650178 Ry</div>
<div> CASE: enthalpy_new > enthalpy_old</div>
<div> new trust radius = 0.0000499654 bohr</div>
<div> trust_radius < trust_radius_min</div>
<div> resetting bfgs history</div>
<div><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from bfgs : error # 1<br> bfgs history already reset at previous step<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> stopping ...<br>rank 0 in job 1 linux-solid_50241 caused collective abort of all ranks<br> exit status of rank 0: killed by signal 9 <br><br><br></div>
<div class="gmail_quote">2010/3/3 Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im">On Wed, 03 Mar 2010 15:15:01 +0100, Wei Zhou <<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>> wrote:<br>>> from scale_h : error # 1<br><br></div>The output with cell_factor=3.0, please, I know what's of *this* error :-)<br>
<div class="im"><br><br>><br>>> MAKE.SYS, I use the intel_mpi3.2.1.009,IFORT9.0, and I calculate the Ba<br>>> structure at lower pressure ,it seem works well<br><br></div>Well, if some mathematical libraries are unstable the instability is more<br>
likely to pop out in extreme cases. ifort is an old and buggy compiler, if<br>you have the possibility to update it I would suggest you to do so.<br>
<div class="im"><br>> BLAS_LIBS = ../flib/blas.a<br></div>
<div class="im">> LAPACK_LIBS = ../flib/lapack.a<br><br></div>Internal blas and lapack libraries are robust but very slow if you want<br>better performances, you should try to get some optimized libraries; see:<br>
<<a href="http://www.quantum-espresso.org/user_guide/node10.html#SECTION00033110000000000000" target="_blank">http://www.quantum-espresso.org/user_guide/node10.html#SECTION00033110000000000000</a>><br>
<div>
<div></div>
<div class="h5"><br>--<br>Lorenzo Paulatto<br><br>*** Note: my affiliation has changed! please send future<br>correspondence to: <<a href="mailto:Lorenzo.Paulatto@impmc.upmc.fr">Lorenzo.Paulatto@impmc.upmc.fr</a>> ***<br>
<br>post-doc @ IMPMC/UPMC - Université Paris 6<br>phone: +33 (0)1 44 27 74 89<br>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br><br>previously:<br>phd student @ SISSA & DEMOCRITOS (Trieste)<br>
phone: +39 040 3787 511<br>www: <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></div></div></blockquote></div><br><br clear="all"><br>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br>
<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a><br>