Re: [QE-users] problems computing cholesky

[Jibiao Li]

please lower the values of the number of cpu and ecut



---Original---
From: "Riemann Derakhshan"<riemann.derakhs...@gmail.com&gt;
Date: Mon, Apr 5, 2021 16:05 PM
To: "users"<users@lists.quantum-espresso.org&gt;;
Subject: [QE-users] problems computing cholesky


Dear PWSCF Community,


Hope you are fine.


Through the vc-relax calculations for the Pb slab, after some iterations I'm 
getting the below error: 



&nbsp; &nbsp;&nbsp; Error in routine &nbsp;cdiaghg (95):
&nbsp; &nbsp; &nbsp; problems computing cholesky


I will highly appreciate it if you share your ideas with me about what causes 
this error and how it can be fixed. 


Herewith I've attached my input file and relevant part of the output file for 
your consideration.


Regards,
Vahid


================ INPUT ==================================================
&nbsp;&amp;CONTROL
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;calculation = 
'vc-relax' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; restart_mode = 
'from_scratch' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; wf_collect = 
.true. ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
outdir = './' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; pseudo_dir = 
'${HOME}/Pseudo' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
prefix = 'Pb' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;disk_io = 'low' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;verbosity 
= 'high' ,
&nbsp;/
&nbsp;&amp;SYSTEM
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;ibrav = 0,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;celldm(1) 
= 9.5770828664d0,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp;nat = 10,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; ntyp = 1,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;ecutwfc = 350 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;occupations = 
'smearing' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;degauss = 0.005d0 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; smearing 
= 'marzari-vanderbilt' ,
&nbsp;/
&nbsp;&amp;ELECTRONS
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; conv_thr 
= 1d-06 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;mixing_beta = 
0.3d0 ,
&nbsp;/
&nbsp;&amp;IONS
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ion_dynamics = 'bfgs' ,
&nbsp;/
&nbsp;&amp;CELL
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;cell_dynamics = 'bfgs' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;cell_dofree = 
'xyz' ,
&nbsp;/
CELL_PARAMETERS alat 
&nbsp; &nbsp; &nbsp;0.707106781 &nbsp; -0.707106781 &nbsp; &nbsp;0.000000000 
&nbsp; &nbsp; &nbsp;0.707106781 &nbsp; &nbsp;0.707106781 &nbsp; 
&nbsp;0.000000000 
&nbsp; &nbsp; &nbsp;0.000000000 &nbsp; &nbsp;0.000000000 &nbsp; 
&nbsp;8.419525238 
ATOMIC_SPECIES
&nbsp; &nbsp;Pb &nbsp;207.20000 &nbsp;Pb_PBE.upf 
ATOMIC_POSITIONS crystal 
&nbsp; &nbsp;Pb &nbsp; &nbsp; &nbsp;0.000000000 &nbsp; &nbsp;0.000000000 &nbsp; 
&nbsp;0.410921343 &nbsp; &nbsp;
&nbsp; &nbsp;Pb &nbsp; &nbsp; &nbsp;0.500000000 &nbsp; &nbsp;0.500000000 &nbsp; 
&nbsp;0.410921343 &nbsp; &nbsp;
&nbsp; &nbsp;Pb &nbsp; &nbsp; &nbsp;0.500000000 &nbsp; -0.000000000 &nbsp; 
&nbsp;0.470307114 &nbsp; &nbsp;
&nbsp; &nbsp;Pb &nbsp; &nbsp; &nbsp;1.000000000 &nbsp; &nbsp;0.500000000 &nbsp; 
&nbsp;0.470307114 &nbsp; &nbsp;
&nbsp; &nbsp;Pb &nbsp; &nbsp; &nbsp;0.000000000 &nbsp; &nbsp;0.000000000 &nbsp; 
&nbsp;0.529692886 &nbsp; &nbsp;
&nbsp; &nbsp;Pb &nbsp; &nbsp; &nbsp;0.500000000 &nbsp; &nbsp;0.500000000 &nbsp; 
&nbsp;0.529692886 &nbsp; &nbsp;
&nbsp; &nbsp;Pb &nbsp; &nbsp; &nbsp;0.500000000 &nbsp; &nbsp;0.000000000 &nbsp; 
&nbsp;0.589078657 &nbsp; &nbsp;
&nbsp; &nbsp;Pb &nbsp; &nbsp; &nbsp;0.000000000 &nbsp; &nbsp;0.500000000 &nbsp; 
&nbsp;0.589078657 &nbsp; &nbsp;
&nbsp; &nbsp;Pb &nbsp; &nbsp; &nbsp;0.000000000 &nbsp; &nbsp;0.000000000 &nbsp; 
&nbsp;0.648464428 &nbsp; &nbsp;
&nbsp; &nbsp;Pb &nbsp; &nbsp; &nbsp;0.500000000 &nbsp; &nbsp;0.500000000 &nbsp; 
&nbsp;0.648464428 &nbsp; &nbsp;
K_POINTS automatic 
&nbsp; 12 12 1 &nbsp; 0 0 0 



================ OUTPUT =================================================


&nbsp; &nbsp; Total force = &nbsp; &nbsp; 0.030286 &nbsp; &nbsp; Total SCF 
correction = &nbsp; &nbsp; 0.001308


&nbsp; &nbsp; &nbsp;Computing stress (Cartesian axis) and pressure

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; total &nbsp; stress &nbsp;(Ry/bohr**3) 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; (kbar) &nbsp; 
&nbsp; P= &nbsp; &nbsp; &nbsp; -5.93
&nbsp; -0.00004600 &nbsp; 0.00000000 &nbsp; 0.00000000 &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; -6.77 &nbsp; &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; &nbsp; 
&nbsp;0.00
&nbsp; -0.00000000 &nbsp;-0.00004600 &nbsp; 0.00000000 &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; -0.00 &nbsp; &nbsp; &nbsp; -6.77 &nbsp; &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp;0.00000000 &nbsp; 0.00000000 &nbsp;-0.00002896 &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp; -4.26

&nbsp; &nbsp; &nbsp;kinetic stress (kbar) &nbsp; 9163.73 &nbsp; &nbsp; -0.00 
&nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.00 &nbsp; 9163.73 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; 9164.69

&nbsp; &nbsp; &nbsp;local &nbsp; stress (kbar)-359922.74 &nbsp; &nbsp; -0.00 
&nbsp; &nbsp; -0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.00-359922.74 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.00 &nbsp; &nbsp; &nbsp;0.00 362267.51

&nbsp; &nbsp; &nbsp;nonloc. stress (kbar) &nbsp;-4413.05 &nbsp; &nbsp; 
&nbsp;0.00 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp;-4413.05 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp;-4416.09

&nbsp; &nbsp; &nbsp;hartree stress (kbar) 181406.68 &nbsp; &nbsp; &nbsp;0.00 
&nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 181406.68 &nbsp; &nbsp; -0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; -0.00-177773.50

&nbsp; &nbsp; &nbsp;exc-cor stress (kbar) &nbsp; 3339.47 &nbsp; &nbsp; 
&nbsp;0.00 &nbsp; &nbsp; -0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; 3339.47 &nbsp; &nbsp; -0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.00 &nbsp; &nbsp; -0.00 &nbsp; 3338.34

&nbsp; &nbsp; &nbsp;corecor stress (kbar) &nbsp;-4931.22 &nbsp; &nbsp; -0.00 
&nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.00 &nbsp;-4931.22 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp;-4931.14

&nbsp; &nbsp; &nbsp;ewald &nbsp; stress (kbar) 175350.37 &nbsp; &nbsp; -0.00 
&nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.00 175350.37 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00-187654.08

&nbsp; &nbsp; &nbsp;hubbard stress (kbar) &nbsp; &nbsp; &nbsp;0.00 &nbsp; 
&nbsp; &nbsp;0.00 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00

&nbsp; &nbsp; &nbsp;london &nbsp;stress (kbar) &nbsp; &nbsp; &nbsp;0.00 &nbsp; 
&nbsp; &nbsp;0.00 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00

&nbsp; &nbsp; &nbsp;DFT-D3 &nbsp;stress (kbar) &nbsp; &nbsp; &nbsp;0.00 &nbsp; 
&nbsp; &nbsp;0.00 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00

&nbsp; &nbsp; &nbsp;XDM &nbsp; &nbsp; stress (kbar) &nbsp; &nbsp; &nbsp;0.00 
&nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00

&nbsp; &nbsp; &nbsp;dft-nl &nbsp;stress (kbar) &nbsp; &nbsp; &nbsp;0.00 &nbsp; 
&nbsp; &nbsp;0.00 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00

&nbsp; &nbsp; &nbsp;TS-vdW &nbsp;stress (kbar) &nbsp; &nbsp; &nbsp;0.00 &nbsp; 
&nbsp; &nbsp;0.00 &nbsp; &nbsp; &nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00 &nbsp; &nbsp; &nbsp;0.00 &nbsp; &nbsp; 
&nbsp;0.00



&nbsp; &nbsp; &nbsp;number of scf cycles &nbsp; &nbsp;= &nbsp; 3
&nbsp; &nbsp; &nbsp;number of bfgs steps &nbsp; &nbsp;= &nbsp; 2

&nbsp; &nbsp; &nbsp;enthalpy old &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 
&nbsp; -1404.1369323220 Ry
&nbsp; &nbsp; &nbsp;enthalpy new &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 
&nbsp; -1404.1396592796 Ry

&nbsp; &nbsp; &nbsp;CASE: enthalpy_new < enthalpy_old

&nbsp; &nbsp; &nbsp;new trust radius &nbsp; &nbsp; &nbsp; &nbsp;= &nbsp; &nbsp; 
&nbsp; 0.0345760219 bohr
&nbsp; &nbsp; &nbsp;new conv_thr &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 
&nbsp; &nbsp; &nbsp; 0.0000001090 Ry

&nbsp; &nbsp; &nbsp;new unit-cell volume = &nbsp; 7321.96851 a.u.^3 ( 
&nbsp;1085.00378 Ang^3 )
&nbsp; &nbsp; &nbsp;density = &nbsp; &nbsp; &nbsp;3.17108 g/cm^3

CELL_PARAMETERS (alat= &nbsp;9.57708287)
&nbsp; &nbsp;0.702858310 &nbsp;-0.707106781 &nbsp; 0.000000000
&nbsp; &nbsp;0.707106781 &nbsp; 0.702858310 &nbsp; 0.000000000
&nbsp; &nbsp;0.000000000 &nbsp; 0.000000000 &nbsp; 8.385663933

ATOMIC_POSITIONS (crystal)
Pb &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0000000000 &nbsp; &nbsp; &nbsp; 
&nbsp;0.0000000000 &nbsp; &nbsp; &nbsp; &nbsp;0.4116796836
Pb &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.5000000000 &nbsp; &nbsp; &nbsp; 
&nbsp;0.5000000000 &nbsp; &nbsp; &nbsp; &nbsp;0.4116796677
Pb &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.5000000000 &nbsp; &nbsp; &nbsp; 
-0.0000000000 &nbsp; &nbsp; &nbsp; &nbsp;0.4695686463
Pb &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.0000000000 &nbsp; &nbsp; &nbsp; 
&nbsp;0.5000000000 &nbsp; &nbsp; &nbsp; &nbsp;0.4695686463
Pb &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0000000000 &nbsp; &nbsp; &nbsp; 
&nbsp;0.0000000000 &nbsp; &nbsp; &nbsp; &nbsp;0.5296894606
Pb &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.5000000000 &nbsp; &nbsp; &nbsp; 
&nbsp;0.5000000000 &nbsp; &nbsp; &nbsp; &nbsp;0.5296894615
Pb &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.5000000000 &nbsp; &nbsp; &nbsp; 
-0.0000000000 &nbsp; &nbsp; &nbsp; &nbsp;0.5898160423
Pb &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0000000000 &nbsp; &nbsp; &nbsp; 
&nbsp;0.5000000000 &nbsp; &nbsp; &nbsp; &nbsp;0.5898160423
Pb &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0000000000 &nbsp; &nbsp; &nbsp; 
&nbsp;0.0000000000 &nbsp; &nbsp; &nbsp; &nbsp;0.6477105834
Pb &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.5000000000 &nbsp; &nbsp; &nbsp; 
&nbsp;0.5000000000 &nbsp; &nbsp; &nbsp; &nbsp;0.6477106219



&nbsp; &nbsp; &nbsp;Writing output data file ./Pb.save/
&nbsp; &nbsp; &nbsp;NEW-OLD atomic charge density approx. for the potential

&nbsp; &nbsp; &nbsp;negative rho (up, down): &nbsp;4.239E-06 0.000E+00
&nbsp; &nbsp; &nbsp;extrapolated charge &nbsp;139.33910, renormalised to 
&nbsp;140.00000

&nbsp; &nbsp; &nbsp;total cpu time spent up to now is &nbsp; &nbsp; 5450.5 secs

&nbsp; &nbsp; &nbsp;Self-consistent Calculation

&nbsp; &nbsp; &nbsp;iteration # &nbsp;1 &nbsp; &nbsp; ecut= &nbsp; 350.00 Ry 
&nbsp; &nbsp; beta= 0.30
&nbsp; &nbsp; &nbsp;Davidson diagonalization with overlap
&nbsp; &nbsp; &nbsp;ethr = &nbsp;1.00E-06, &nbsp;avg # of iterations = 12.0

&nbsp; &nbsp; &nbsp;negative rho (up, down): &nbsp;2.981E-06 0.000E+00

&nbsp; &nbsp; &nbsp;total cpu time spent up to now is &nbsp; &nbsp; 5718.7 secs

&nbsp; &nbsp; &nbsp;total energy &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;= &nbsp; -1399.22364359 Ry
&nbsp; &nbsp; &nbsp;Harris-Foulkes estimate &nbsp; = &nbsp; -1491.08426468 Ry
&nbsp; &nbsp; &nbsp;estimated scf accuracy &nbsp; &nbsp;< &nbsp; &nbsp; &nbsp; 
8.73203731 Ry

&nbsp; &nbsp; &nbsp;iteration # &nbsp;2 &nbsp; &nbsp; ecut= &nbsp; 350.00 Ry 
&nbsp; &nbsp; beta= 0.30
&nbsp; &nbsp; &nbsp;Davidson diagonalization with overlap

&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp; &nbsp; &nbsp;Error in routine &nbsp;cdiaghg (95):
&nbsp; &nbsp; &nbsp; problems computing cholesky
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

&nbsp; &nbsp; &nbsp;stopping ...

&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp; &nbsp; &nbsp;Error in routine &nbsp;cdiaghg (95):
&nbsp; &nbsp; &nbsp; problems computing cholesky
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

&nbsp; &nbsp; &nbsp;stopping ...

&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp; &nbsp; &nbsp;Error in routine &nbsp;cdiaghg (95):
&nbsp; &nbsp; &nbsp; problems computing cholesky
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%




--

Dr. Vahid Derakhshan Maman





Postdoctoral Research Associate

Utrecht University, Debye Institute for Nanomaterials Science 

Heidelberglaan 83584 CS Utrecht
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