Program LD1 v.5.3.0 (svn rev. 11974) starts on 27Aug2016 at 14:19:33 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors
     Waiting for input...
     Reading input from standard input
     --------------------------- All-electron run ----------------------------

                                                                                
     scalar relativistic calculation

     atomic number is 22.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     mesh =1177 r(mesh) = 100.37945 a.u. xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -361.8325      -180.9162     -4922.9811
     2 0     2S 1( 2.00)       -43.5531       -21.7765      -592.5700
     2 1     2P 1( 6.00)       -36.7328       -18.3664      -499.7747
     3 0     3S 1( 2.00)        -8.3738        -4.1869      -113.9316
     3 1     3P 1( 6.00)        -6.5717        -3.2859       -89.4130
     3 2     3D 1( 0.00)        -3.8414        -1.9207       -52.2656
     4 0     4S 1( 0.00)        -2.7379        -1.3690       -37.2514
     4 1     4P 1( 0.00)        -2.2594        -1.1297       -30.7404

     final scf error:  4.3E-15 reached in  19 iterations

     Etot =   -1700.431407 Ry,    -850.215704 Ha,  -23135.545876 eV

     Ekin =    1715.005034 Ry,     857.502517 Ha,   23333.830149 eV
     Encl =   -3971.428936 Ry,   -1985.714468 Ha,  -54034.038627 eV
     Eh   =     636.944951 Ry,     318.472475 Ha,    8666.076777 eV
     Exc  =     -80.952456 Ry,     -40.476228 Ha,   -1101.414174 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0696  <r2> =    0.0065  r(max) =   0.0455
     s(1S/2S) = -0.002189
     s(1S/3S) = -0.000813
     s(1S/4S) = -0.000357
     s(2S/2S) =  1.000000  <r> =   0.3248  <r2> =    0.1248  r(max) =   0.2682
     s(2S/3S) = -0.000450
     s(2S/4S) = -0.000193
     s(2P/2P) =  1.000000  <r> =   0.2899  <r2> =    0.1036  r(max) =   0.2196
     s(2P/3P) = -0.000357
     s(2P/4P) = -0.000151
     s(3S/3S) =  1.000000  <r> =   0.9748  <r2> =    1.0893  r(max) =   0.8577
     s(3S/4S) = -0.000111
     s(3P/3P) =  1.000000  <r> =   1.0268  <r2> =    1.2277  r(max) =   0.8794
     s(3P/4P) = -0.000091
     s(3D/3D) =  1.000000  <r> =   1.1484  <r2> =    1.5994  r(max) =   0.8794
     s(4S/4S) =  1.000000  <r> =   2.3809  <r2> =    6.3609  r(max) =   2.2177
     s(4P/4P) =  1.000000  <r> =   2.6221  <r2> =    7.7561  r(max) =   2.4205

     ------------------------ End of All-electron run ------------------------


       Warning: n=3, l=2 expected 0 nodes, found 2
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  1 (l=  2, j=0.0)

       Warning: n=1, l=0 expected 0 nodes, found 3
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  2 (l=  0, j=0.0)

       Warning: n=2, l=1 expected 0 nodes, found 3
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  3 (l=  1, j=0.0)

     ---------------------- Testing the pseudopotential ----------------------

                                                                                
     scalar relativistic calculation

     atomic number is 22.00   valence charge is 12.00
     dft = SLA  PW   PBX  PBC   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1177 r(mesh) = 100.37945 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     3 2     3D   1( 0.00)       -3.84145       -3.84145        0.00000
     1 0     4S   1( 0.00)       -2.73793       -2.73793        0.00000
     2 1     4P   1( 0.00)       -2.25938       -2.25938        0.00000

     eps = 0.0E+00  iter =  1

     Etot =   -1700.431407 Ry,    -850.215704 Ha,  -23135.545876 eV
     Etotps =   -66.394388 Ry,     -33.197194 Ha,    -903.341591 eV

     Ekin =      -0.000000 Ry,      -0.000000 Ha,      -0.000000 eV
     Encl =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Ehrt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Ecxc =     -66.394388 Ry,     -33.197194 Ha,    -903.341591 eV
     (Ecc =      -7.210552 Ry,      -3.605276 Ha,     -98.104548 eV)

     ---------------------- End of pseudopotential test ----------------------


     -------------- Test with a basis set of Bessel functions ----------

     Box size (a.u.) :   30.0

     Cutoff (Ry) :   50.0
                           N = 1       N = 2       N = 3
     E(L=0) =       -22.4568 Ry  -12.4986 Ry   -8.1064 Ry
     E(L=1) =       -20.5332 Ry  -11.5256 Ry   -7.1731 Ry

     Cutoff (Ry) :  100.0
                           N = 1       N = 2       N = 3
     E(L=0) =       -22.4569 Ry  -12.5012 Ry   -8.1107 Ry
     E(L=1) =       -20.5336 Ry  -11.5379 Ry   -7.1814 Ry

     Cutoff (Ry) :  150.0
                           N = 1       N = 2       N = 3
     E(L=0) =       -22.4569 Ry  -12.5015 Ry   -8.1108 Ry
     E(L=1) =       -20.5337 Ry  -11.5386 Ry   -7.1816 Ry

     Cutoff (Ry) :  200.0
                           N = 1       N = 2       N = 3
     E(L=0) =       -22.4569 Ry  -12.5015 Ry   -8.1108 Ry
     E(L=1) =       -20.5337 Ry  -11.5387 Ry   -7.1816 Ry

     -------------- End of Bessel function test ------------------------