[QE-users] LDA-1/2 method - issues

[Luis Ara]

Hi,

In other attempts to use the LDA-1/2 method in QE version 7.1, I got some more problems besides the rcutv problem. My input to the ld1.x program is as follows:

 &input
   title='P',
   zed=15.,
   rel=1,
   config='[Ne] 3s2 3p3 3d-1',
   iswitch=4,
   dft='PBE'
 /
 &INPUTP
   file_pseudopw='dft05.UPF'
 /
 &test
   file_pseudo='P.pbe-n-kjpaw_psl.1.0.0.UPF',
   file_pseudopw='dft05.UPF',
   rcutv=3.36,
   configts(1)='3s2 3p3 3d-1',
   configts(2)='3s2 3p2.5 3d-1'
 /

However, when running the program with the command mpirun -n 64 ~/qe-7.1/bin/ld1.x < input.in > output.out, I got the following result:

--------------------------- All-electron run ----------------------------

     P
     scalar relativistic calculation

     atomic number is 15.00
     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   0)
     mesh =1147 r(mesh) = 101.18493 a.u. xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569312 eV, c = 137.03599908

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -153.1838       -76.5919     -2084.1715
     2 0     2S 1( 2.00)       -12.7881        -6.3941      -173.9915
     2 1     2P 1( 6.00)        -9.1501        -4.5751      -124.4937
     3 0     3S 1( 2.00)        -1.0267        -0.5134       -13.9693
     3 1     3P 1( 3.00)        -0.4047        -0.2024        -5.5068

     final scf error:  4.7E-15 reached in  24 iterations

     Etot =    -683.805637 Ry,    -341.902819 Ha,   -9303.649657 eV

     Ekin =     685.944791 Ry,     342.972395 Ha,    9332.754319 eV
     Encl =   -1630.856241 Ry,    -815.428120 Ha,  -22188.929540 eV
     Eh   =     307.091979 Ry,     153.545990 Ha,    4178.199232 eV
     Exc  =     -45.986166 Ry,     -22.993083 Ha,    -625.673668 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.1036  <r2> =    0.0144  r(max) =   0.0675
     s(1S/2S) = -0.000920
     s(1S/3S) = -0.000269
     s(2S/2S) =  1.000000  <r> =   0.5197  <r2> =    0.3221  r(max) =   0.4187
     s(2S/3S) = -0.000137
     s(2P/2P) =  1.000000  <r> =   0.4853  <r2> =    0.2957  r(max) =   0.3559
     s(2P/3P) = -0.000093
     s(3S/3S) =  1.000000  <r> =   1.8959  <r2> =    4.1855  r(max) =   1.5753
     s(3P/3P) =  1.000000  <r> =   2.3728  <r2> =    6.7870  r(max) =   1.8302

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

     --------------------------- All-electron run ----------------------------

     P
     scalar relativistic calculation

     atomic number is 15.00
     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   0)
     mesh =1147 r(mesh) = 101.18493 a.u. xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569312 eV, c = 137.03599908

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -153.5575       -76.7788     -2089.2566
     2 0     2S 1( 2.00)       -13.1560        -6.5780      -178.9968
     2 1     2P 1( 6.00)        -9.5186        -4.7593      -129.5069
     3 0     3S 1( 2.00)        -1.3545        -0.6773       -18.4292
     3 1     3P 1( 2.50)        -0.7104        -0.3552        -9.6650

     final scf error:  7.4E-15 reached in  25 iterations

     Etot =    -683.528192 Ry,    -341.764096 Ha,   -9299.874819 eV

     Ekin =     685.688873 Ry,     342.844437 Ha,    9329.272384 eV
     Encl =   -1625.315002 Ry,    -812.657501 Ha,  -22113.537149 eV
     Eh   =     301.823912 Ry,     150.911956 Ha,    4106.523530 eV
     Exc  =     -45.725975 Ry,     -22.862988 Ha,    -622.133584 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.1036  <r2> =    0.0144  r(max) =   0.0675
     s(1S/2S) = -0.000920
     s(1S/3S) = -0.000274
     s(2S/2S) =  1.000000  <r> =   0.5196  <r2> =    0.3220  r(max) =   0.4187
     s(2S/3S) = -0.000140
     s(2P/2P) =  1.000000  <r> =   0.4852  <r2> =    0.2955  r(max) =   0.3559
     s(2P/3P) = -0.000098
     s(3S/3S) =  1.000000  <r> =   1.8589  <r2> =    4.0042  r(max) =   1.5557
     s(3P/3P) =  1.000000  <r> =   2.2422  <r2> =    5.9687  r(max) =   1.7851

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

So, files ld1.wfc and vx.pot were written, but the program remained running and did not write the file dft05.UPF.

Are there any errors in my input file? If so, why does the program run and never write the final pseudopotential? Is there any way to fix this?

Thank you very much for your attention,

Luis - Federal University of Paraná

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