[QE-users] Difference between the two ultrasoft pseudopotentials file

LU Hailin 201807021011 at cqu.edu.cn
Fri May 24 03:24:59 CEST 2019 

Dear all,




When I try to run MD simulation with ensemble_DFT by cp.x,the convergence procedure is different due to the difference between USPP file. I test 
the metal system with 4 Fe atoms.


If the USPP file is Fe.pbe-spn-rrkjus_psl.0.2.1.UPF,then the code “cg_sub: missed minimum, case 1(or 3), iteration ***”occures in the output 
file and the number of iteration is up to 250 ,which is the maximum number of conjugate gradient iterations for conjugate gradient minimizations of electronic states, I find that the value of codes'econs' & 'econt' in the *.evp file are “NaN”. 


Then I test the system with the USPP file Fe.pbe-sp-van_mit.UPF,it's ok to convergence,while I'm not sure the USPP file is effective or not.


Can you tell me what's the difference between the two USPP file.
Belowing is my input file and USPP files,any suggestions would be appreciated.




INPUT:


&control


   calculation  = 'cp',
   title = ' MD Simulation' ,
   restart_mode = 'from_scratch',
   ndr =90,ndw =91,
   nstep  = 10,iprint = 1,isave  = 1,
   dt = 125.D0,
   tstress = .TRUE.,
   tprnfor = .TRUE.,
   prefix = 'Fe',
   pseudo_dir = '/public/home/---/pseudo/ ',
   outdir = '/public/home/---/tmp/'  


/


&system


 ibrav = 0,
 nat = 4, ntyp = 1,nspin=2,
 nr1b = 24,nr2b = 24,nr3b = 24,
 ecutwfc = 37.0, ecutrho = 235.0,
 occupations= 'ensemble',
 smearing='fd',
 degauss=0.018,
 vdw_corr='DFT-D',    
 london_s6 = 0.75


/


&electrons


 orthogonalization ='Gram-Schmidt',
 startingwfc='random',
 ampre = 0.02,
 tcg = .true.,
 passop= 0.3,
 maxiter = 250,
 emass = 300, emass_cutoff = 2.5,
 conv_thr=1.d-6
 n_inner = 2,
 lambda_cold = 0.03,
 niter_cold_restart = 2,


/


&ions


ion_dynamics = 'damp',
ion_damping = 0.05,


/


CELL_PARAMETERS  angstrom


       2.866400000000000       0.000000000000000       0.000000000000000
       0.000000000000000       4.053701755186239       0.000000000000000
       0.000000000000000       0.000000000000000      12.026850877593123


ATOMIC_SPECIES
  Fe  55.847  Fe.pbe-spn-rrkjus_psl.0.2.1.UPF/Fe.pbe-sp-van_mit.UPF
ATOMIC_POSITIONS  crystal
Fe   -0.0000000000000002   0.5000000000000000    0.1662945704038070 
Fe   0.4999999999999990    0.0000000000000002    0.1662945704038070 
Fe   0.0000000000000000    0.0000000000000000    0.3348217183847710 
Fe   0.5000000000000000    0.5000000000000000    0.3348217183847710 


Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
<UPF version="2.0.1">
  <PP_INFO>
    Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869
    Author: ADC
    Generation date: 10Apr2014
    Pseudopotential type: USPP
    Element: Fe
    Functional: PBE


    Suggested minimum cutoff for wavefunctions:  64. Ry
    Suggested minimum cutoff for charge density: 782. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    Local Potential according to Troullier-Martins recipe, cutoff radius:   1.8000


    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    3S  1  0  2.00      1.100      1.300    -6.910118
    4S  2  0  2.00      0.800      1.400    -0.388932
    3P  2  1  6.00      1.000      1.300    -4.413014
    4P  3  1  0.00      1.000      1.600    -0.097406
    3D  3  2  6.00      1.400      2.000    -0.551556
    Generation configuration:
    3S  1  0  2.00      1.100      1.300    -6.910160
    4S  2  0  2.00      0.800      1.400    -0.388938
    3P  2  1  6.00      1.000      1.300    -4.413054
    4P  3  1  0.00      1.000      1.600    -0.097411
    3D  3  2  6.00      1.400      2.000    -0.551588
    3D  3  2  0.00      1.400      2.000    -0.400000


    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='Fe',
   zed=26.,
   rel=1,
   config='[Ar] 4s2.0 3d6.0 4p0',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   pseudotype=3,
   file_pseudopw='Fe.pbe-spn-rrkjus_psl.0.2.1.UPF',
   author='ADC',
   lloc=-2,
   rcloc=1.8,
   which_augfun='PSQ',
   rmatch_augfun=0.68,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=0.6,
   tm=.true.
 /
6
3S  1  0  2.00  0.00  1.10  1.30  0.0
4S  2  0  2.00  0.00  0.80  1.40  0.0
3P  2  1  6.00  0.00  1.00  1.30  0.0
4P  3  1  0.00  0.00  1.00  1.60  0.0
3D  3  2  6.00  0.00  1.40  2.00  0.0
3D  3  2  0.00 -0.40  1.40  2.00  0.0
</PP_INPUTFILE>
  </PP_INFO>
  <!--                               -->
  <!-- END OF HUMAN READABLE SECTION -->
  <!--                               -->
  <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869'
             author="ADC"
             date="10Apr2014"
             comment=""
             element="Fe"
             pseudo_type="USPP"
             relativistic="scalar"
             is_ultrasoft="T"
             is_paw="F"
             is_coulomb="F"
             has_so="F"
             has_wfc="F"
             has_gipaw="F"
             paw_as_gipaw="F"
             core_correction="T"
             functional="PBE"
             z_valence="1.600000000000000E+001"
             total_psenergy="-2.537079270394615E+002"
             wfc_cutoff="6.392614047675073E+001"
             rho_cutoff="7.817369406582422E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-2"
             mesh_size="1191"
             number_of_wfc="5"
             number_of_proj="6"/>
  <PP_MESH dx="1.250000000000000E-002" mesh="1191" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="2.600000000000000E+001">
    <PP_R type="real" size="1191" columns="4">
 3.507238329055831E-005  3.551353956419316E-005  3.596024490063778E-005  3.641256909850977E-005 
 3.687058283438538E-005  3.733435767384265E-005  3.780396608264379E-005  3.827948143805812E-005 
......


Fe.pbe-sp-van_mit.UPF
<UPF version="2.0.1">


<PP_INFO>
Generated by new atomic code, or converted to UPF format
Author:
Generation date:
Pseudopotential type: US
Element: Fe
Functional:  SLA  PW   PBE  PBE
Suggested minimum cutoff for wavefunctions:   0. Ry
Suggested minimum cutoff for charge density:   0. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential:  0   0.0000
Valence configuration:
nl pn  l   occ       Rcut    Rcut US       E pseu
3S  0  0  2.00     10.000      2.000     0.000000
3P  0  1  6.00     10.000      2.000     0.000000
3D  0  2  5.50     10.000      2.000     0.000000
4S  0  0  0.40     10.000      2.000     0.000000
4P  0  1  0.10     10.000      2.000     0.000000
Generation configuration: not available.
</PP_INFO>
<!--
END OF HUMAN READABLE SECTION
-->
<PP_HEADER generated="Generated by new atomic code, or converted to UPF format" author="" date="" comment="" element="Fe" pseudo_type="US" relativistic="scalar" is_ultrasoft="true" is_paw="false" is_coulomb="false" has_so="false" has_wfc="false" has_gipaw="false" paw_as_gipaw="false" core_correction="false" functional=" SLA  PW   PBE  PBE" z_valence="1.600000000000e1" total_psenergy="-2.505735262170e2" wfc_cutoff="0.000000000000e0" rho_cutoff="0.000000000000e0" l_max="2" l_max_rho="0" l_local="0" mesh_size="861" number_of_wfc="5" number_of_proj="6"/>
<PP_MESH mesh="861" rmax="2.040110545010e2" zmesh="2.600000000000e1">
<PP_R>
0.000000000000000e0 1.629646503080000e-6 3.287149538759999e-6 4.972985275609999e-6
6.687638021610001e-6 8.431600363309999e-6 1.020537330730000e-5 1.200946642430000e-5




Thank you!


Best regards,




------
 


LU Hailin, Graduate Student


State Key Laboratory of Mechanical Transmission, Chongqing University
 
Chongqing 400044, China


Tel: (+86) 18362360286
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190524/a5e1e259/attachment.html>

More information about the users mailing list