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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