[QE-users] incompatible nr1x or nr2x error of charge density differences calculations

[Jibiao Li]

Dear All,


I tried to perform calculations of charge density differences,  everything is okay but the last step stopped with the error message below


     Calling punch_plot, plot_num =   0
     Writing data to file  dif_den_2d
     Reading data from file  dif_den_2d
     Reading data from file  1_den_2d

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine chdens (1):
     incompatible nr1x or nr2x
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


I failed to figure out a solution for this problem. Can anyone  help me ? I look forward to receiving your solution.



1.scf.inp

 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/PAW/' ,
                      prefix = '1' ,
 /
 &SYSTEM
                       ibrav = 8,
                   celldm(1) = 6.304348477,
                   celldm(2) = 1.262045157,
                   celldm(3) = 3.083983323,
                         nat = 4,
                        ntyp = 1,
                     ecutwfc = 45 ,
                     ecutrho = 411 ,
                   input_dft = 'vdw-df2-c09' ,
                 occupations = 'smearing' ,
                     degauss = 0.02D0 ,
                    smearing = 'gaussian' ,
 /
 &ELECTRONS
            electron_maxstep = 299,
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   P   30.974  P.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
P             0.0000000000        2.4094683060        4.0537387833
P             1.6680581066        3.9060250702        4.0537379629
P             1.6680581066        0.3043042415        6.2347888040
P             0.0000000000        1.8008610056        6.2347879836
K_POINTS automatic 
  10 7 3   0 0 0 





2.scf.inp
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/PAW/' ,
                      prefix = '2' ,
 /
 &SYSTEM
                       ibrav = 8,
                   celldm(1) = 6.304348477,
                   celldm(2) = 1.262045157,
                   celldm(3) = 3.083983323,
                         nat = 4,
                        ntyp = 1,
                     ecutwfc = 45 ,
                     ecutrho = 411 ,
                   input_dft = 'vdw-df2-c09' ,
                 occupations = 'smearing' ,
                     degauss = 0.02D0 ,
                    smearing = 'gaussian' ,
 /
 &ELECTRONS
            electron_maxstep = 299,
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   P   30.974  P.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
P             1.6680581066        1.8008597167        1.0905225510
P             0.0000000000        0.3043035013        1.0905229353
P             1.6680581066        2.4094695950        9.1980042159
P             0.0000000000        3.9060258103        9.1980038315
K_POINTS automatic 
  10 7 3   0 0 0 



bulk.scf.inp
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/PAW/' ,
                      prefix = 'bulk' ,
 /
 &SYSTEM
                       ibrav = 8,
                   celldm(1) = 6.304348477,
                   celldm(2) = 1.262045157,
                   celldm(3) = 3.083983323,
                         nat = 8,
                        ntyp = 1,
                     ecutwfc = 45 ,
                     ecutrho = 411 ,
                   input_dft = 'vdw-df2-c09' ,
                 occupations = 'smearing' ,
                     degauss = 0.02D0 ,
                    smearing = 'gaussian' ,
 /
 &ELECTRONS
            electron_maxstep = 299,
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   P   30.974  P.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
P             0.0000000000        2.4094683060        4.0537387833
P             1.6680581066        3.9060250702        4.0537379629
P             1.6680581066        1.8008597167        1.0905225510
P             0.0000000000        0.3043035013        1.0905229353
P             1.6680581066        2.4094695950        9.1980042159
P             0.0000000000        3.9060258103        9.1980038315
P             1.6680581066        0.3043042415        6.2347888040
P             0.0000000000        1.8008610056        6.2347879836
K_POINTS automatic 
  10 7 3   0 0 0 





1_den_2d.pp.in
 &INPUTPP
                      prefix = '1' ,
                      outdir = './' ,
                     filplot = '1_den_2d' ,
                    plot_num = 0,
 /
 &PLOT
                       nfile = 1 ,
                   weight(1) = 1.0,
                     fileout = '1_den_2d.xsf' ,
                       iflag = 2 ,
               output_format = 3 ,
                       e1(1) = 0,
                       e1(2) = 1.379804477,
                       e1(3) = 0,
                       e2(1) = 0,
                       e2(2) = 0,
                       e2(3) = 3.390902419,
                       x0(1) = 0.5,
                       x0(2) = 0,
                       x0(3) = 0,
                          nx = 56 ,
                          ny = 138 ,
 /



2_den_2d.pp.in
 &INPUTPP
                      prefix = '2' ,
                      outdir = './' ,
                     filplot = '2_den_2d' ,
                    plot_num = 0,
 /
 &PLOT
                       nfile = 1 ,
                   weight(1) = 1.0,
                     fileout = '2_den_2d.xsf' ,
                       iflag = 2 ,
               output_format = 3 ,
                       e1(1) = 0,
                       e1(2) = 1.379804477,
                       e1(3) = 0,
                       e2(1) = 0,
                       e2(2) = 0,
                       e2(3) = 3.390902419,
                       x0(1) = 0.5,
                       x0(2) = 0,
                       x0(3) = 0,
                          nx = 56 ,
                          ny = 138 ,
 /



dif_den_2d.pp.in
 &INPUTPP
                      prefix = 'bulk' ,
                      outdir = './' ,
                     filplot = 'dif_den_2d' ,
                    plot_num = 0,
 /
 &PLOT
                       nfile = 3 ,
                   filepp(1) = 'dif_den_2d',
                   filepp(2) = '1_den_2d',
                   filepp(3) = '2_den_2d',
                   weight(1) = 1.0,
                   weight(2) = -1.0,
                   weight(3) = -1.0,
                     fileout = 'dif_den_2d.xsf' ,
                       iflag = 2 ,
               output_format = 3 ,
                       e1(1) = 0,
                       e1(2) = 1.379804477,
                       e1(3) = 0,
                       e2(1) = 0,
                       e2(2) = 0,
                       e2(3) = 3.390902419,
                       x0(1) = 0.5,
                       x0(2) = 0,
                       x0(3) = 0,
                          nx = 56 ,
                          ny = 138 ,
 /






Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
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