[QE-users] [SUSPICIOUS MESSAGE] strange behavior of assume_isolated = 'esm' in QE 6.4.1

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Tue Nov 26 14:22:04 CET 2019


Dear Users and Developers
I report a strange behavior of my calculations using the effective  
screening medium (ESM) in a vacuum-slab-vacuum framework. The very  
same input file (I can provide all details to whom interested in  
investigating the problem)

  &control
     calculation = 'relax'
     restart_mode='from_scratch',
  /
  &system
     ibrav= 8, celldm(1)=16.376100, celldm(2)=0.577350, celldm(3)=6.633333
     nat=66, ntyp=4,
     ecutwfc=40.0,
     ecutrho=320.0,
     occupations='smearing', smearing='gaussian', degauss=0.01,
     nspin=1,
     input_dft='vdw-df-c09'
     assume_isolated = 'esm',
     esm_bc='bc1',
  /
  &electrons
     mixing_mode='plain'
     mixing_beta=0.1
     conv_thr=1.0d-8
     electron_maxstep=200
  /
  &ions
     ion_dynamics='bfgs'
  /
ATOMIC_SPECIES
Au    107.868     Au-pbe-n-van.UPF
S      32.064     S.pbe-n-rrkjus_psl.1.0.0.UPF
C      12.011     C_pbe.van.UPF
H       1.008     H_pbe.van.UPF
ATOMIC_POSITIONS {angstrom}
...

K_POINTS {automatic}
2, 4, 1, 0, 0, 0

produced very different results in versions 5.2.0 (and also 6.1) with  
respect to 6.4.1. In detail, even if energies and forces are  
practically identical, a strange earthquake affects the prefix.esm1  
file which contains the most useful information about the asymptotic  
behavior of the potential. This is the 5.2.0 version of the file

#z (A)  Tot chg (e/A)  Avg v_hartree (eV)  Avg v_local (eV)  Avg  
v_hart+v_loc (eV)
-28.70        0.0000      -27662.1284310     27662.4560939         0.3276628
-28.60        0.0000      -26919.5682331     26920.1817195         0.6134864
-28.51        0.0000      -26361.3370690     26362.1527348         0.8156658
-28.42        0.0000      -26091.0720006     26091.9643464         0.8923458
-28.33        0.0000      -25999.3298072     26000.2221594         0.8923522
-28.24        0.0000      -25907.5916317     25908.4839785         0.8923468
-28.14        0.0000      -25815.8486654     25816.7410174         0.8923520
-28.05        0.0000      -25724.1112606     25725.0036079         0.8923472
-27.96        0.0000      -25632.3675265     25633.2598782         0.8923518
-27.87        0.0000      -25540.6308863     25541.5232340         0.8923477
-27.78        0.0000      -25448.8863911     25449.7787427         0.8923515
-27.68        0.0000      -25357.1505079     25358.0428561         0.8923482
-27.59        0.0000      -25265.4052602     25266.2976115         0.8923513
-27.50        0.0000      -25173.6701248     25174.5624734         0.8923486
-27.41        0.0000      -25081.9241344     25082.8164854         0.8923510
-27.32        0.0000      -24990.1897362     24991.0820853         0.8923491
-27.22        0.0000      -24898.4430146     24899.3353653         0.8923507
-27.13        0.0000      -24806.7093413     24807.6016908         0.8923495
-27.04        0.0000      -24714.9619013     24715.8542518         0.8923505
-26.95        0.0000      -24623.2289394     24624.1212894         0.8923500
-26.86        0.0000      -24531.4807954     24532.3731456         0.8923502
-26.76        0.0000      -24439.7485298     24440.6408802         0.8923504
-26.67        0.0000      -24347.9996976     24348.8920475         0.8923499
-26.58        0.0000      -24256.2681118     24257.1604627         0.8923509
-26.49        0.0000      -24164.5186085     24165.4109582         0.8923496
-26.40        0.0000      -24072.7876848     24073.6800361         0.8923513
-26.30        0.0000      -23981.0375289     23981.9298782         0.8923494

This is the 6.4.1 version, containing very different, puzzling values.

#z (A)  Tot chg (e/A)  Avg v_hartree (eV)  Avg v_local (eV)  Avg  
v_hart+v_loc (eV)
-28.70          -0.0000057      -94168.0655664     26367.1846760     
-67800.8808904
-28.60           0.0000056      -93866.2448433     26275.4442915     
-67590.8005518
-28.51          -0.0000053      -93564.4241206     26183.7039198     
-67380.7202007
-28.42           0.0000052      -93262.6033992     26091.9635363     
-67170.6398629
-28.33          -0.0000049      -92960.7827325     26000.2231637     
-66960.5595689
-28.24           0.0000048      -92658.9622545     25908.4827811     
-66750.4794734
-28.14          -0.0000045      -92357.1418416     25816.7424075     
-66540.3994341
-28.05           0.0000043      -92055.3211652     25725.0020259     
-66330.3191392
-27.96          -0.0000040      -91753.5000324     25633.2616513     
-66120.2383811
-27.87           0.0000039      -91451.6786141     25541.5212708     
-65910.1573433
-27.78          -0.0000036      -91149.8573231     25449.7808951     
-65700.0764280
-27.68           0.0000034      -90848.0364491     25358.0405156     
-65489.9959335
-27.59          -0.0000031      -90546.2159214     25266.3001389     
-65279.9157824
-27.50           0.0000029      -90244.3954296     25174.5597604     
-65069.8356692
-27.41          -0.0000026      -89942.5747620     25082.8193827     
-64859.7553792
-27.32           0.0000024      -89640.7539973     24991.0790053     
-64649.6749920
-27.22          -0.0000021      -89338.9333601     24899.3386265     
-64439.5947336
-27.13           0.0000020      -89037.1129077     24807.5982501     
-64229.5146576
-27.04          -0.0000016      -88735.2924009     24715.8578703     
-64019.4345305
-26.95           0.0000015      -88433.4715111     24624.1174949     
-63809.3540162
-26.86          -0.0000012      -88131.6501622     24532.3771142     
-63599.2730480
-26.76           0.0000010      -87829.8286568     24440.6367398     
-63389.1919171
-26.67          -0.0000007      -87528.0074506     24348.8963580     
-63179.1110926
-26.58           0.0000005      -87226.1867804     24257.1559846     
-62969.0307958
-26.49          -0.0000002      -86924.3664924     24165.4156018     
-62758.9508906
-26.40           0.0000000      -86622.5462160     24073.6752294     
-62548.8709867
-26.30           0.0000003      -86320.7257023     23981.9348457     
-62338.7908566

I might try to calculate the same values with average.x, but even if  
they were correct, the automatic inclusion of correct values into the  
prefix.esm1 file would be far better.

Thanks in advance for suggestions
Giuseppe


GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>



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